scientific programme sunday, 28 august 2016 13:00 - 14:00 eca

Scientific Programme

Sunday, 28 August 2016

Other Session, Osaka13:00 - 14:00 ECA Executive Committee Meeting

Opening / Closing Session, Sydney17:00 - 19:00 Opening Session

ChairsChair: K.M. Fromm (Fribourg, CH)Chair: P. Macchi (University of Berne, Berne, CH)

17:00 - 17:10 Welcome by Congress Chair K.M. Fromm (Fribourg, CH)

17:10 - 17:35 Greetings from the authorities M. Dell'Ambrogio (State Secretary, State Department of Education, Research and

Innovation, Berne, CH) H.-P. Wessels (Representative of Basel-City, Basel, CH)

17:35 - 17:45 Musical welcome by Solodurum (alphorne blower trio)

17:45 - 18:15 Welcome words M. Tanner (Swiss Academy of Sciences, Berne, CH) P. Macchi (University of Berne, Berne, CH) J. Mesot (Paul Scherrer Institute, Villigen, CH) A. Bacchi (Dipartimento di Chimica, Università di Parma, Italy, Parma, IT)

18:15 - 18:20 Musical performance by Solodurum (alphorne blower trio)

18:20 - 18:25 9th Max Perutz Prize of the European Crystallographic Association U. Heinemann (Max Delbrück Center for Molecular Medicine, Berlin, DE)

18:25 - 19:00 Winner of the 9th Max Petuz Prize - On the fascinating way fromabstract superspace theory to the practical structure analysis ofmodulated and composite crystals

V. Petřìček (Institute of Physics of the Czech Academy of Sciences, Prague, CZ)

Welcome Reception within the industrial exhibition

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Monday, 29 August 2016

Poster Session, Poster Area08:00 - 17:30 Poster Exhibition

Plenary Lecture, Sydney08:30 - 09:30 Plenary Lecture Ada Yonath

ChairsChair: M. Hennig (leadXpro AG, Villigen CH, Basel, CH)

08:30 - 09:30 Crystallography & Ribosomes, Antibiotics Resistance, Parasites, theMicrobiome, Environmental issues, Origin of Life and More

A. Yonath (Weizmann Institute, Jerusalem, IS)

Commercial Presentation, Rio09:40 - 10:00 Commercial Presentation hosted by NanoTemper

09:40 - 10:00 Easy and Rapid Analysis of Protein Stability, Quality and Aggregation bynanoDSF

T. Pflüger (NanoTemper Technologies GmbH, Munich, DE)

Focus Area 1 (SIG 1), Microsymposia, Sydney10:00 - 12:00 MS 7 Protein & Glycobiology structure determination

ChairsChair: J. Agirre (York Structural Biology Laboratory, York, UK)Chair: G. Sulzenbacher (CNRS, Marseille, FR)

10:00 - 10:30 MS7-O1 Structures of lytic polysaccharide monooxygenases and their interactionwith polysaccharide substrates

L. Lo Leggio (Department of Chemistry, University of Copenhagen, Denmark, DK)

10:30 - 11:00 MS7-O2 Membrane Enzymes: the Structural basis of PhosphatidylinositolMannosides Biosynthesis in Mycobacteria

M.E. Guerin (IKERBASQUE, Basque Foundation for Science, 48013, Bilbao, Spain,ES)

11:00 - 11:20 MS7-O3 Structural studies of medically-interesting protease inhibitors and lectinsthat belong to the β-trefoil family

A. Wlodawer (Center for Cancer Research, National Cancer Institute, Frederick,MD, USA, US)

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11:20 - 11:40 MS7-O4 Structure-function characterization reveals catalytic diversity in thegalactose oxidase family

S. Urresti (Department of Chemistry, University of York, York (UK), UK)

11:40 - 12:00 MS7-O5 Structure of the factor H-sialic acid complex links sialic acid recognitionto atypical hemolytic uremic syndrome and reveals a novel conformationof the GM1 glycan

B. Blaum (Interfaculty Institute of Biochemistry, University of Tübingen, Germany,DE)

Focus Area 4 (SIG 7, 13), Microsymposia, Singapore10:00 - 12:00 MS 36 Crystallography in solid state reactions and

catalysis

ChairsChair: K. Bučar (University College London, London, UK)Chair: F. Lahoz (University of Zaragoza, Zaragoza, ES)

10:00 - 10:30 MS36-O1 Designing single-crystal-to-single-crystal Diels–Alder reactions: the roleof nonbonded interactions

D.C. Levendis (Molecular Sciences Institute, School of Chemistry, University of theWitwatersrand, Johannesburg, ZA)

10:30 - 11:00 MS36-O2 The Emergence of Medicinal Mechanochemistry T. Friscic (McGill University, CA)

11:00 - 11:20 MS36-O3 Last advances in in situ monitoring of mechanochemical reactions by X-ray diffraction

V. Ban (Paul Scherrer Institute, 5232 Villigen, Switzerland, CH)

11:20 - 11:40 MS36-O4 Hindered reduction of NiO on Al containing carriers studied by in situ L.F. Lundegaard (Haldor Topsøe A/S, Haldor Topsøes Alle 1, 2800 Lyngby,

Denmark, DK)

11:40 - 12:00 MS36-O5 In situ diffraction studies during transition metal catalysis C. Weidenthaler (Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1,

45470 Mülheim an der Ruhr, DE)

Focus Area 3 (SIG 2, 3, 4), Microsymposia, Darwin10:00 - 12:00 MS 23 Charge and spin density of materials at extreme

conditions

ChairsChair: N. Casati (Paul Scherrer Institute, Villigen, CH)Chair: P. Guionneau (CNRS, Univ. Bordeaux, Bordeaux, FR)

10:00 - 10:30 MS23-O1 Anagostic Interactions under Pressure: Attractive or Repulsive? W. Scherer (Universität Augsburg, DE)

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10:30 - 11:00 MS23-O2 Charge Density Studies of Switchable Molecular Materials at ExtremeConditions: What; How & Why?

H.J. Shepherd (University of Kent, UK)

11:00 - 11:20 MS23-O3 Copper-pyrazine magnetic polymers under high pressure A. Lanza (Laboratory of Synchrotron Radiation, Paul Scherrer Institute,

Switzerland, CH)

11:20 - 11:40 MS23-O4 Hydrogen maleate salts: Precise and accurate determination of thehydrogen atom position in short hydrogen bonds using X-ray diffractionat extremely low temperatures

S. Grabowsky (Universität Bremen Fachbereich, Bremen, DE)

11:40 - 12:00 MS23-O5 Charge density of the semiquinone radical anion K. Molcanov (Rudjer Boškovi´c Institute, HR)

Focus Area 4 (SIG 7, 13), Microsymposia, Boston 310:00 - 12:00 MS 31 Crystal energy landscapes: computation and uses

ChairsChair: M. Neumann (Avant Garde Materials Simulation Deutschland GmbH,Freiburg, DE)Chair: A. Reilly (The Cambridge Crystallographic Data Centre, Cambridge, UK)

10:00 - 10:30 MS31-O1 Computed Crystal Energy Landscapes: A First Step towards Digital DrugProduct Design?

S.M. Reutzel-Edens (Lilly Research Laboratories, US)

10:30 - 11:00 MS31-O2 Accurate and Affordable Lattice Energy Calculations: A Solved Problem? A. Tkatchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany,

DE)

11:00 - 11:20 MS31-O3 Organic crystal polymorphism: A benchmark for dispersion correctedmean field electronic structure methods

J.G. Brandenburg (Department of Chemistry, University College London, 20 GordonStreet, London, United Kingdom., UK)

11:20 - 11:40 MS31-O4 Generation of crystal structure landscapes using known crystalstructures

G.P. Shields (Cambridge Crystallographic Data Centre, UK)

11:40 - 12:00 MS31-O5 Ab initio [35]Cl solid state NMR-based crystallography of activepharmaceutical ingredients.

A. Pulido (School of Chemistry, University of Southampton, Southampton, UnitedKingdom, UK)

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Focus Area 1 (SIG 1), Microsymposia, Rio10:00 - 12:00 MS 12 Biophysical characterization and crystallization

ChairsChair: R. Meijers (European Molecular Biology Laboratory, Hamburg, DE)Chair: B. Byrne (Imperial Collage London, London, UK)

10:00 - 10:30 MS12-O1 The magnesium transporter A, a bacterial P-type ATPase dependent oncardiolipin and selectively sensitive to free magnesium in vitro

J.P. Morth (Centre for Molecular Medicine, Nordic EMBL Partnership, University ofOslo, 0318 Oslo, Norway, NO)

10:30 - 11:00 MS12-O2 New Pipelines for Automated High Throughput Ligand Screening I. Cornaciu (EMBL Grenoble, FR)

11:00 - 11:20 MS12-O3 DNA Structure and Dynamics – A Combinational Approach J.P. Hall (Department of Chemistry, University of Reading, Whiteknights, Reading,

RG6 6AD, UK, UK)

11:20 - 11:40 MS12-O4 Racemic DNA Crystallography: advantages and applications P.K. Mandal (Université de Bordeaux, CBMN (UMR5248), Pessac 33600, France, FR)

11:40 - 12:00 MS12-O5 An all-in-one lanthanide complex to overcome the two major bottlenecksin protein crystallography.

S. Engilberge (Institut de Biologie Structurale, UMR5075 CEA-CNRS-UJF, EPNCampus, 71 avenue des Martyrs, 38044 Grenoble Cedex 9, FR)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Osaka10:00 - 12:00 MS 39 X-Ray diffraction on the µs to ps time scale

ChairsChair: M. Wulff (European Synchrotron Radiation Facility, Grenoble, FR)Chair: S. Gorfman (University of Siegen, Siegen, DE)

10:00 - 10:30 MS39-O1 Time-resolved X-ray microdiffraction for ferroelectric heterostructures J.Y. Jo (Gwangji Institute of Science and Technology, KR)

10:30 - 11:00 MS39-O2 Laser driven acoustic vibrations in nanowires studied by time-resolvedGIXD.

D. Khakhulin (European XFEL GmbH, Germany, DE)

11:00 - 11:20 MS39-O3 Simulations of single-pulse Laue diffraction from proteins with radiationfrom synchrotron and XFEL sources

V. Kabanova (European Synchrotron, 71, avenue des Martyrs, 38000 Grenoble,France, FR)

11:20 - 11:40 MS39-O4 Time-resolved photocrystallography on a laboratory diffractometer onthe millisecond time scale

D. Schaniel (Université de Lorraine, CRM2, Vandoeuvre-les-Nancy, France, Nancy,FR)

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11:40 - 12:00 MS39-O5 X-ray study of femtosecond structural dynamics of the charge-densitywave compound 1T-TaS2

S. Ravy (Laboratoire de Physique des Solides, CNRS, Univ. Paris-Sud, UniversitéParis-Saclay, 91405 Orsay, France, FR)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Samarkand10:00 - 12:00 MS 15 Minerals and materials

ChairsChair: F. Hatert (University of Liège, Liège, BE)Chair: R. Nilica (RHI-AG Technical Center Leoben, Vienna, AT)

10:00 - 10:30 MS15-O1 How crystallography can assist process mineralogy – two metallurgicalexamples

V. Kahlenberg (University of Innsbruck, Institute of Mineralogy and Petrography,AT)

10:30 - 11:00 MS15-O2 Crystal chemistry of layered Pb hydroxocarbonate minerals O.I. Siidra (Saint-Petersburg State University, RU)

11:00 - 11:20 MS15-O3 Phase diagrams of Ba(2)M[2+]Te[6+]O(6): insight into the interplaybetween crystal structure and magnetic dimensionality

A.S. Gibbs (ISIS Pulsed Neutron and Muon Source, Rutherford Appleton Laboratory,Harwell Oxford, Didcot, OX11 0QX, United Kingdom, UK)

11:20 - 11:40 MS15-O4 Crystal structure and polymorphism of NaSrVO4: the first AIBIIXVO4larnite related structure from X-ray powder data

G. Nenert (PANalytical B. V., Lelyweg 1, 7602 EA Almelo, The Netherlands, NL)

11:40 - 12:00 MS15-O5 Ordering phenomena in minerals: the Verwey phase of natural magnetite G. Perversi (Centre for Science at Extreme Conditions and School of Chemistry,

University of Edinburgh, United Kingdom, IT)

Focus Area 1 (SIG 1), Other Session, Singapore12:00 - 13:00 SIG 1 Meeting

Focus Area 4 (SIG 7, 13), Other Session, Boston 312:00 - 13:00 SIG 7 Meeting

Other Session, Osaka12:00 - 14:00 ECA Council 1 Meeting

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Focus Area 3 (SIG 2, 3, 4), Other Session, Samarkand12:00 - 13:00 SIG 3 Meeting

Commercial User Workshop, Sydney12:30 - 13:30 Commercial User Workshop hosted by Dectris

Other Session, Darwin12:30 - 13:30 Software Fayre

12:30 - 13:00 Tutorial Session “Charge density refi nement and intermolecular contactsanalysis with MoProSuite package"

C.J. Jelsch (CNRS, Lorraine University. France, FR)

13:00 - 13:30 Tutorial Session “Disordered Structure Refi nement DSR” D. Kratzert (Albert-Ludwigs-Universität Freiburg, DE)

Focus Area 2 (SIG 5, 11, 12), Other Session, Singapore13:00 - 14:00 SIG 5 Meeting

Focus Area 5 (SIG 6, 8, 9), Other Session, Rio13:00 - 14:00 SIG 9 Meeting

Focus Area 3 (SIG 2, 3, 4), Other Session, Samarkand13:00 - 14:00 SIG 4 Meeting

Focus Area 1 (SIG 1), Microsymposia, Sydney14:00 - 16:00 MS 10 H-bonding & weak interactions in crystals: neutrons

and X-rays

ChairsChair: B. Zakharov (Institute of Solid State Chemistry and Mechanochemistry SBRAS, Novosibirisk, RU)Chair: A. Thompson (University of Oxford, Oxford, UK)

14:00 - 14:30 MS10-O1 Nanoscale hydrogen bound network revealed by neutron scattering H.N. Bordallo (The Niels Bohr Institute - University of Copenhagen - Copenhagen -

Denmark, DK)

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14:30 - 15:00 MS10-O2 Molecular Interactions in Pharmaceutical Compounds K. Edkins (School of Medicine, Pharmacy and Health, Durham University, United

Kingdom, UK)

15:00 - 15:20 MS10-O3 High resolution neutron and X-ray diffraction RT studies of an H-FABP –Oleic acid complex: study of the internal water cluster and the ligandbinding by a transferred multipolar electron density distribution

A. Podjarny (IGBMC, CNRS, INSERM, UdS,Illkirch , France, Illkirch, FR)

15:20 - 15:40 MS10-O4 Targeting transthyretin amyloidosis: Joint neutron and X-ray diffractionanalysis of a pathogenic protein

A.W. Yee (Life Sciences group, Institut Laue-Langevin, Grenoble, France, MY)

15:40 - 16:00 MS10-O5 Bond Formation, Interactions and Reactions in Peri-SubstitutedNaphthalenes.

J.D. Wallis (School of Science and Technology, Nottingham Trent University, CliftonLane, Nottingham NG11 8NS, UK, UK)

Focus Area 4 (SIG 7, 13), Microsymposia, Singapore14:00 - 16:00 MS 34 Molecular recognition, supramolecular chemistry

and crystal engineering

ChairsChair: C.H. Görbitz (University of Oslo, Oslo, NO)Chair: C. Massera (University of Parma, Parma, IT)

14:00 - 14:30 MS34-O1 Sense and flexibility: self-assembly, host-guest chemistry and solid statedynamic behaviour of cyclic peptoids

C. Tedesco (Università di Salerno, Dipartimento di Chimica e Biologia "A.Zambelli", via Giovanni Paolo II, 84084 Fisciano, Italy, IT)

14:30 - 15:00 MS34-O2 Supramolecular chemistry of the p-carboxylatocalix[4]arenes S.J. Dalgarno (Heriot-Watt University, Riccarton, Edinburgh, EH14 4AS, Edingburgh,

UK)

15:00 - 15:20 MS34-O3 Structural Layers in High-Z’ Molecular Crystals C.P. Brock (University of Kentucky, Lexington, US)

15:20 - 15:40 MS34-O4 From versatile hydrogen- and halogen-bond acceptors to elastic bendingof metal-containing architectures

M. Đaković (University of Zagreb, Zagreb, HR)

15:40 - 16:00 MS34-O5 Mechanisms of Guest Exchange and Selectivity in Host-Guest Systems L.R. Nassimbeni (University of Cape Town, ZA)

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Focus Area 3 (SIG 2, 3, 4), Microsymposia, Darwin14:00 - 16:00 MS 26 Incommensurate modulated and composite phases

ChairsChair: M. Dusek (Institute of Physics of the Czech Academy of Sciences, Prague,CZ)Chair: A. Abakumov (Skolkovo Institute of Science and Technology, Moscow, RU)

14:00 - 14:30 MS26-O1 Incommensurate charge order and charge-density waves S. van Smaalen (University of Bayreuth, Laboratory of Crystallography, DE)

14:30 - 15:00 MS26-O2 Incommensurate oxides and sulfides B. Stöger (TU Wien, AT)

15:00 - 15:20 MS26-O3 Structural phase transitions in the organic-inorganic hybrid perovskites(C6H11NH3)2[PbX4] (X=I, Br)

S. Pillet (Laboratoire de Cristallographie, Résonance Magnétique et Modélisations,UMR-CNRS 7036, Institut Jean Barriol, Université de Lorraine, BP 239, 54506Vandœuvre-lès-Nancy, France, FR)

15:20 - 15:40 MS26-O4 Probing the nuclear and magnetic structure of a complex ferromagneticsemiconductor

J.B. Claridge (University of Liverpool, UK)

15:40 - 16:00 MS26-O5 Incommensurately modulated crystal structures of Cu3Si C.A. Corrêa (Institute of Physics of the Czech Academy of Sciences, Na Slovance 2,

Prague 8, Czech Republic, CZ)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Boston 314:00 - 16:00 MS 42 Advances in neutron scattering under non-ambient

conditions

ChairsChair: S. Koltz (Pierre and Marie Curie University, Paris, FR)Chair: J. Kulda (TRIPLE AXIS SPECTROMETERS, Grenoble, FR)

14:00 - 14:30 MS42-O1 The role of oxygen packing in the structural transformations of oxideglasses

A. Zeidler (Physics Department, University of Bath, Bath, UK)

14:30 - 15:00 MS42-O2 Neutron Diffraction Studies of Gas Hydrates J. Loveday (SUPA, School of Physics and Astronomy and Centre for Science at

Extreme Conditions, The University of Edinburgh, UK)

15:00 - 15:20 MS42-O3 Matrix transformation temperature in boron containing Co-Re alloys forhigh temperature gas turbine applications

P. Strunz (Nuclear Physics Institute of the CAS, CZ-25068 Rež near Prague, CzechRepublic, CZ)

15:20 - 15:40 MS42-O4 Neutron Total Scattering of Crystalline Materials in the GigapascalRegime

C.L. Bull (ISIS Facility, STFC, Rutherford Appleton Lab, UK)

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15:40 - 16:00 MS42-O5 Stroboscopic neutron powder diffraction at HRPT, SINQ D. Sheptyakov (Laboratory for Neutron Scattering and Imaging, Paul Scherrer

Institute, 5232 Villigen PSI, Switzerland, CH)

Focus Area 1 (SIG 1), Microsymposia, Rio14:00 - 16:00 MS 2 Development of new types of sample preparation

(both XFEL & synchrotrons)

ChairsChair: G. Evans (Diamond Light Source, Harwell, UK)Chair: J. Standfuss (Paul Scherrer Institute, Villigen, CH)

14:00 - 14:30 MS2-O1 Enabling time-resolved structural studies of biological macromolecules A. Pearson (University of Hamburg, Hamburg, DE)

14:30 - 15:00 MS2-O2 Structure determination of a membrane protein with data collected frommicro-crystals in lipidic cubic phase at room temperature in lowbackground CrystalDirectTM crystallization plates.

T. Schneider (European Molecular Biology Laboratory, Hamburg, DE)

15:00 - 15:20 MS2-O3 Lipidic Cubic Phase Injection for Serial X-ray Crystallography D. James (Paul Scherrer Institute, CH)

15:20 - 15:40 MS2-O4 Macromolecular Crystallography at SwissFEL I. Martiel (Paul Scherrer Institute, Switzerland, CH)

15:40 - 16:00 MS2-O5 The newPin project: Towards a new sample holder standard for cryogenicmacromolecular x-ray crystallography

G. Papp (European Molecular Biology Laboratory, Grenoble Outstation, France, FR)

General Microsymposia, Microsymposia, Osaka14:00 - 16:00 MS 49 How to...: crystallization for small and large

molecules

ChairsChair: A. Maloney (The Cambridge Crystallographic Data Centre, Cambridge, UK)Chair: A. Crochet (University of Fribourg, Fribourg, CH)

14:00 - 14:30 MS49-O1 Some Tricks for the Single Crystal Growth of Small Molecules B. Spingler (Department of Chemistry, University of Zurich, Switzerland, CH)

14:30 - 15:00 MS49-O2 How to… enhance the success of protein crystallization N.E. Chayen (Computational and Systems Medicine, Department of Surgery and

Cancer, Faculty of Medicine, Imperial College London, London SW7 2AZ, UK, UK)

15:00 - 15:20 MS49-O3 Toward the mitigation of growth rate dispersion through pretreatment ofseed crystals

A.K. Rajagopalan (Institute of Process Engineering, ETH Zurich, Sonneggstrasse 3,CH-8092 Zurich, Switzerland, CH)

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15:20 - 15:40 MS49-O4 Microseed matrix-screening (rMMS): introduction, theory, practice and anew technique for membrane protein crystallization in LCP

P.D. Shaw Stewart (Douglas Instruments Ltd, UK)

15:40 - 16:00 MS49-O5 The Highs And Lows Of Extreme Conditions Crystallisation M.R. Probert (Newcastle University, UK)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Samarkand14:00 - 16:00 MS 18 Structures of minerals, planetary and carbon

materials at Earth and planetary conditions

ChairsChair: T. Boffa-Ballaran (University of Bayreuth, Bayreuth, DE)Chair: M. Merlini (University of Milan, Milan, IT)

14:00 - 14:30 MS18-O1 Discovering new materials, minerals and phenomena with evolutionaryalgorithms

A.R. Oganov (Skolkovo Institute of Science and Technology, Russia, RU)

14:30 - 15:00 MS18-O2 Super-deep diamonds and their mineral inclusions: an overview F. Nestola (Department of Geosciences, University of Padova, Via G. Gradenigo 6,

I-35131 Padova (Italy), IT)

15:00 - 15:20 MS18-O3 Water-rock interactions in carbonaceous chondrites: a meso to nanoscalestudy of alteration processes in an anoxygenic environment

A. Elmaleh (Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie(UPMC-CNRS), FR)

15:20 - 15:40 MS18-O4 Structures of meteoritic diamond nanocrystals P. Nemeth (Institute of Materials and Environmental Chemistry, Research Center

for Natural Sciences, Hungarian Academy of Sciences, H-1117 Budapest, MagyarTudósok Körútja 2, Hungary., HU)

15:40 - 16:00 MS18-O5 Structural trend of alkaline carbonates under high pressure P. Gavryushkin (V.S. Sobolev Institute of Geology and Mineralogy SB RAS,

Novosibirsk, RU)

Keynote Lecture, Sydney16:30 - 17:30 Keynote Lecture Peter Schurtenberger

ChairsChair: A. Stradner (Lund, SE)

16:30 - 17:30 Colloids in the spotlight - watching crystal-crystal transitions in real timeand real space

P. Schurtenberger (Lund University, SE)

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Keynote Lecture, Singapore16:30 - 17:30 Keynote Lecture Francesca Fabbiani

ChairsChair: M. Wörle (Zurich, CH)

16:30 - 17:30 Exploring crystalline molecular materials at high pressure F. Fabbiani (Georg-August-Universität Göttingen, Göttingen, DE)

Poster Session, Poster Area17:30 - 19:00 Poster session 1

MS1-P1 Current Status of the Liquid-Metal-Jet X-ray Source Technology and SAXSapplications

E. Espes (Excillum AB, SE)

MS1-P2 In-line purification systems for structural analysis M.A. Graewert (EMBL Hamburg, DE)

MS1-P3 Small-Angle-X ray-Scattering (SAXS) studies of the low-resolutionstructure of the ribosomal GTPase EFL1, the SBDS protein and theircomplex

D. Siliqi (Istituto di Cristallografia-CNR, Via G. Amendola 122/O, 70126 Bari, Italy,IT)

MS2-P1 Structure Determination of Membrane (and Soluble) Proteins Using InMeso In Situ Serial X-ray Crystallography at Room and CryogenicTemperatures

C.-Y. Huang (Membrane Structural and Functional Biology Group, School ofMedicine and School of Biochemistry and Immunology, Trinity College, Dublin 2,D02 R590, Ireland, IE)

MS2-P2 Microfluidic devices for fast time-resolved studies D.C. Monteiro (Centre for Ultrafast Imaging (CUI) - Universität Hamburg, DE)

MS2-P3 Developing and optimizing serial crystallography for static and dynamicstructural biology

D. Oberthür (Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany, DE)

MS2-P4 Ultrathin membrane chips as X-ray transparent supports for serialcrystallography

N. Opara (LMN, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland, CH)

MS2-P5 LB Nanotemplate as optimal nanotechnology for Synchrotron Radiation(SR), Cryo Electron Microscopy (Cryo-EM) and X-ray Free Electron Lasers(XFELs).

E. Pechkova (Laboratories of Biophysics and Nanotechnology, Department ofExperimental Medicine, University of Genova, Via Pastore, 3, 16132 Genova, Italy,IT)

MS2-P6 Freezing without cryoprotectant Y. Thielmann (Max Planck Institute of Biophysics, Frankfurt, DE)

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MS3-P1 Computing Infrastructure, Software Optimizatiom for High Data-Rate MX,and Real-Time Analysis

H.J. Bernstein (Rochester Institute of Technology, School of Chemistry andMaterials Science, Rochester NY, USA, US)

MS3-P2 Two-dimensional protein crystallography at FELs C.M. Casadei (Paul Scherrer Institute, CH)

MS3-P3 FIP-BM30A at the ESRF: an automated beamline for proteincrystallography with unique features

J.-L. Ferrer (Institut de Biologie Structurale, Grenoble, France, FR)

MS3-P4 Improved beam delivery and new data collection tools on themacromolecular crystallography beamline I04 at Diamond Light Source

R. Flaig (Diamond Light Source, Harwell Science and Innovation Campus, Didcot,UK, OX11 0DE, UK)

MS3-P5 Introducing DUI, a graphical interface for DIALS L. Fuentes-Montero (Diamond Light Source Ltd, Harwell Science and Innovation

Campus, Didcot, OX11 0DE, UK, MX)

MS3-P6 Novel data collection and processing strategies for the next generation X-ray source MAX IV

J. Nan (MAX IV Laboratory, SE)

MS3-P7 Pushing the Limits of a Beamline Endstation D.A. Sherrell (Diamond Light Source, UK)

MS3-P8 Getting the Most of the Sample with Small Beams and Fast Detectors M. Savko (Synchrotron SOLEIL, France, FR)

MS3-P9 The automated expert processing system XDSAPP K.M. Sparta (Helmholtz-Zentrum Berlin, Macromolecular Crystallography, Berlin,

Germany, DE)

MS3-P10 Data acquisition and analysis software at the Swiss Light Sourcemacromolecular crystallography beamlines

J.A. Wojdyla (Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland, CH)

MS3-P11 High-speed detectors enable synchrotron serial crystallography A. Förster (DECTRIS, CH)

MS3-P12 Rapid data acquisition using an ultrasonic acoustic levitator and a next-generation pixel detector at room temperature

T. Tomizaki (Paul Scherrer Institut, CH)

MS3-P13 Big EP: Automated structure solution pipeline deployment at DiamondLight Source

I. Sikharulidze (Diamond Light Source, Harwell Science and Innovation Campus,Didcot, Oxfordshire OX11 0DE, United Kingdom, UK)

MS3-P14 Tailor-made beams for macromolecular crystals on P14 at PETRAIII A. Polyakova (EMBL-Hamburg, DE)

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MS3-P16 TakeTwo: an indexing algorithm suited to still images with known crystalparameters

H. Ginn (Wellcome Trust Centre for Human Genetics, Oxfordshire, UK)

MS4-P1 ContaMiner: a webserver for early identification of unwantedlycrystallised protein contaminants

S.T. Arold (King Abdullah University of Science and Technology, SA)

MS4-P2 HKL2MAP 0.5 – new features for phasing with SHELXC/D/E F. Dall'Antonia (European Molecular Biology Laboratory, Hamburg Outstation, DE)

MS4-P3 Experimental phase determination of the structure factor G. Faigel (Wigner RCP 1525 Budapest, POB 49, Hungary, HU)

MS4-P4 BioMEX Solutions: An expert facility for structure solution inmacromolecular X-ray crystallography

R. Keegan (STFC Rutherford Appleton Laboratory, UK)

MS4-P5 Native SAD data collection environment at the Photon Factory BL-1A N. Matsugaki (Structural Biology Research Center, KEK, JP)

MS4-P6 ARCIMBOLDO_SHREDDER’s contribution to MR: Phasing with fragmentsfrom distant homologs

C.L. Millán-Nebot (Crystallographic Methods Group, Structural Biology Department,Institut de Biologia Molecular de Barcelona (IBMB-CSIC), Carrer Baldiri Reixac 15, 3A17, 08028 Barcelona, Spain, Barcelona, ES)

MS4-P7 Fast iodide-SAD phasing for membrane protein structure determination I. Melnikov (European Synchrotron Radiation Facility, F38043Grenoble, France, FR)

MS4-P8 Current and future potential of contact predictions for X-raycrystallography

F. Simkovic (Institute of Integrative Biology, University of Liverpool, Liverpool, L697ZB, United Kingdom, UK)

MS4-P9 Combining unconventional MR with AMPLE ab initio models andexperimental phasing

A.J. Simpkin (Institute of Integrative Biology, University of Liverpool, Liverpool, L697ZB, United Kingdom, UK)

MS4-P10 Mask-based approach to phasing single-particle diffraction data A. Urzhumtsev (Université de Lorraine, Nancy, FR)

MS4-P11 Evaluation of MRSAD phasing protocols

MS4-P12 Advances in nucleic acid model building with ARP/wARP 7.6 G. Chojnowski (European Molecular Biology Laboratory (EMBL), c/o DESY,

Notkestrasse 85, Hamburg 22607, Germany, DE)

MS7-P1 Crystal structure and biophysical characterization of ligand-free and-bound RNases 4 and 6, members of the human RNase A superfamily

J. Gagnon (INRS - Institut Armand-Frappier, Canada, CA)

MS7-P2 Klf4 and Grhl1: Two distinct ways of achieving DNA target siterecognition

U. Heinemann (Max Delbrück Center for Molecular Medicine, Berlin, DE)

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MS7-P3 Structure of the EnvZ periplasmic domain with CHAPS reveals themechanism of porin inactivation by bile salts

E. Hwang (Division of Bioconvergence Analysis, Korea Basic Science Institute(KBSI), Ochang, Chungbuk, Republic of Korea, KR)

MS7-P4 Crystal structure of the soluble domain of RC1339/APRc from Rickettsiaconorii, a retropepsin-like aspartic protease

A. Gustchina (Macromolecular Crystallography Laboratory, National CancerInstitute, Frederick, MD, USA, US)

MS7-P5 Purification of Z.mobilis levansucrase for structural studies B. Kaplan Türköz (Ege University, Faculty of Engineering, Department of Food

Engineering , Bornova, Izmir, Turkey, TR)

MS7-P6 Structural analysis of human polo-like kinase 1 polo box domain incomplex with peptide inhibitors

H.-W. Kim (National Institute of Advanced Industrial Science and Technology,Tokyo, JP)

MS7-P7 Structural studies of the virulence factor peptidoglycan-associatedlipoprotein from a Gram-negative pathogen

E.-H. Kim (Protein Structure Group, Korea Basic Science Institute, Ochang,Chungbuk 28119, South Korea, KR)

MS7-P8 A Closer Look at the Parallel RNA Double Helix Poly(rA) A.V. Luebben (Georg-August-University Göttingen Germany, DE)

MS7-P9 Structural insights into ObcA, an enzyme for oxalogenesis S. Rhee (Seoul National University, KOREA, KR)

MS7-P10 Optimizing expressed cyclic peptide library generation: a quantitativeand structural study

S. Schneider (Technical University of Munich, DE)

MS7-P11 Structural features of NPC1L1 and NPC1 proteins in complex withcholesterol: comparison between X-ray crystal structure and dockingstudy

H. Yoon (Department of Chemistry, Seoul National University, KR)

MS7-P12 Structural analysis of response regulator spr1814 from Streptococcuspneumoniae in the absence and presence of the phosphoryl analogberyllofluoride

A.K. Park (Division of Polar Life Sciences, Korea Polar Research Institute, Incheon406-840, Republic of Korea, KR)

MS7-P13 Structural and mechanistic insights into a Bacteroides vulgatus retainingN-acetyl-β-galactosaminidase that uses neighbouring group participation

R. Christian (University of York,, Heslington, York, UK)

MS9-P1 CckA regulation by c-di-GMP: how to steer a bacterial histidine kinaseinto the phosphate mode

B.N. Dubey (Focal Area of Structural Biology and Biophysics, University of Basel,CH-4056 Basel, Switzerland., CH)

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MS9-P2 Structural view of fungal glutathionyl-hydroquinone reductases C. Didierjean (University of Lorraine, UMR 7036 CRM2, Vandoeuvre-les-Nancy,

France, FR)

MS9-P3 PLA2s-like membrane perturbation mechanism: extracting the most ofcrystallography data

R.J. Borges (Dept. of Physics and Biophysics, Biosciences Institute (IBB), São PauloState University (UNESP), Botucatu, São Paulo, Brazil, BR)

MS9-P4 Structural insights into the catalytic reaction trigger and inhibition ofD-3-hydroxybutyrate dehydrogenase

H. Kanazawa (Faculty of Pharmacy, Iwaki Meisei University, Chuodai-iino, Iwaki970-8551, Japan, JP)

MS9-P5 Structures of the photosensory core module of bacteriophytochromeAgp1 from two crystal forms reveal plasticity of the Pr state

N. Krauß (Karlsruher Institut für Technologie, Botanisches Institut, DE)

MS9-P6 Neutron macromolecular crystallography at the FRM II - Or: what canneutrons do for you

A. Ostermann (Heinz Maier-Leibnitz Zentrum (MLZ), Technische UniversitätMünchen, Lichtenbergstr. 1, 85748 Garching, Germany, DE)

MS9-P7 Structural Insight of Hyperthermostable Cellulase from The ArchaeaPyrococcus horikoshii

H.-W. Kim (National Institute of Advanced Industrial Science and Technology,Tokyo, JP)

MS9-P8 Structural basis for ascorbate production by dehydroascorbate reductasein Oryza sativa L. japonica

J.H. Lee (Division of Polar Life Sciences, Korea Polar Research Institute, KR)

MS11-P1 Structural changes as a function of transition metal`s (T) type in theThT2Al20 alloys

L. Meshi (Ben-Gurion University of the Negev, Beer-Sheva, IL)

MS13-P2 MCPIP3 (ZC3H12C) Regulates the Innate Immune Response by Acting asa Ribonuclease.

A. Garg (Crystallography, Max-Delbruck Center for Molecular Medicine in theHelmholtz Association-Berlin, Germany, DE)

MS13-P3 Crystal Structure of the cytoplasmic portion of histidine kinase SrrB fromStaphylococcus aureus

W.-Y. Jeng (University Center for Bioscience and Biotechnology, National ChengKung University, Tainan 701, Taiwan, TW)

MS13-P4 Structural studies of AggC, an novel O-GlcNAc transferase involved inprotection of virulence-associated cell proteins in Staphylococcus aureus

C.-I. Liu (School of Medical Laboratory Science and Biotechnology, College ofMedical Science and Technology, Taipei Medical University, Taipei 10031, Taiwan,TW)

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MS13-P5 Structural basis for photoactivation of a light-regulated adenylatecyclase from the photosynthetic cyanobacterium Oscillatoria acuminata

M. Ohki (Drug Design Laboratory, Graduate School of Medical Life Science,Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama, 230-0045, Japan,JP)

MS13-P6 Structural Basis of Selective Aromatic Pollutant Sensing by MopR, anNtrC Family Transcriptional Regulator

S. Ray (IITB-Monash Research Academy, Mumbai 400076, Maharashtra, India, IN)

MS13-P7 Structures of amyloid a-synuclein and impact on our understanding ofParkinson's disease

B. Vestergaard (University of Copenhagen, Copenhagen, DK)

MS13-P8 Crystal structure of a human Fab in complex with a dominant antigenfrom Neisseria meningitidis.

J. Lopez Sagaseta (GSK Vaccines, ES)

MS13-P9 Unexpected Active Site in Trypanosoma brucei Flap Endonuclease F. AlMalki (University of Sheffield, Sheffield, UK)

MS13-P10 Crystal structure of the calcitonin receptor ectodomain in complex with atruncated salmon calcitonin analogue.

E. Johansson (Novo Nordisk A/S, SE)

MS13-P11 Probing the structural requisites for enzymatic flavin-N5-oxide formation R. Saleem Batcha (University of Freiburg, Freiburg, DE)

MS13-P12 Crystal structure of a fast recovering photoreceptor protein PpSB2-LOV:elucidation of kinetic properties and signal transduction mechanism

V. Arinkin (Forschungszentrum Jülich, Jülich, DE)

MS13-P13 Crystal structure of a DNA catalyst A. Ponce-Salvatierra (Max Planck Institute for Biophysical Chemistry, Göttingen,

DE)

MS14-P1 Synergistic antimicrobial effect of silver and other metals in bimetalliccomplexes

P.C. Corcosa (Department of Chemistry, University of Fribourg, Chemin du Musée9, 1700 Fribourg, Switzerland, CH)

MS15-P1 Synthesis and characterization of Sb3O4F, Y0.49Sb2.51O4F, and other Sb-O-F compounds

S.I. Ali (Post-doc research fellow, Stockholm University S-10691 StockholmSweden, SE)

MS15-P2 New topology of cesium aluminum borophosphate: synthesis, crystalstructure and IR-spectroscopy investigation

V.I. Belik (M.V. Lomonosov Moscow State University, RU)

MS15-P3 Mixed alkali/alkaline earth trielides of the BaAl4-type structure: Acombined synthetic, crystallograhic and theoretical case study for the'coloring' in polar intermetallics

M. Falk (Institut für Anorganische und Analytische Chemie, Universität Freiburg,DE)

/ 72


MS15-P4 Twinning and pseudosymmetry in CsLan2F compounds with cation arraysequivalent to the hexagonal Laves phase Zn2Mg

K. Friese (Jülich Centre for Neutron Science-2, Forschungszentrum Jülich GmbH,52425 Jülich, Germany, DE)

MS15-P5 Lattice distortions in PrNiO(3) across the metal-to-insulator transitionanalyzed using the “amplimodes” approach

D.J. Gawryluk (Laboratory for Scientific Developments and Novel Materials PaulScherrer Institut, CH-5232 Villigen PSI (Switzerland), CH)

MS15-P6 Role of lithium diffusion on thermal expansion of Li0.4WO3 bronze T.M. Gesing (Chemische Kristallographie fester Stoffe, Institut für Anorganische

Chemie und MAPEX Center for Materials and Processes, Universität Bremen,Leobener Straße /NW2, D-28359 Bremen, Germany, DE)

MS15-P7 Growth, polymorphism and structure of Nd2MoO6 Single Crystals O.A. Alekseeva (Shubnikov Institute of Crystallography RAS, RU)

MS15-P8 Crystal chemistry of the wyllieite group of phosphate minerals F. Hatert (University of Liège, Liège, BE)

MS15-P9 Cell Dimensions of Titanium from 10 K to 290 K H. Hope (University of Oslo, Oslo, NO)

MS15-P10 Structure Determination of Synthetic Shlykovite by Using RotationElectron Diffraction

Z. Huang (Berzelii Centre EXSELENT on Porous Materials, and Inorganic andStructural Chemistry, Department of Materials and Environmental Chemistry,Stockholm University, SE-106 91 Stockholm, Sweden., SE)

MS15-P11 Cronstedtite-6T(2), a non-MDO polytype J. Hybler (Institute of Physics, Academy of Sciences of the Czech Republic, Na

Slovance 2, CZ-18221 Praha , Czech Republic, CZ)

MS15-P12 Chemical preparation, crystallographic characterization and vibrationalstudy of condensed phosphates associated to Barium-CesiumBaCs(P3O9)2.2H2O

A. Kheireddine (Laboratory of chemistry and physic of materials, University HassanII- Casablanca, Morocco, MA)

MS15-P13 Structural peculiarities and structure-optical property relationships ofdoped (Sr0.61Ba0.39)Nb2O6:Cr/Ni and SrMoO4:Tm/Ho crystals

G.M. Kuzmicheva (Moscow Technological University, MITHT, RU)

MS15-P14 Structural and physicochemical characterization of Basic CalciumCarbonate (BCC)

C.L. Lengauer (Department of Mineralogy and Crystallography, University ofVienna, Althanstrasse 14, 1090 Vienna, Austria, AT)

MS15-P15 Study and Characterization of a Composite for Use in the AutomotiveIndustry with the Use of X-ray Powder Diffraction

K.C. Lixandrão (Federal University of ABC, BR)

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MS15-P16 Characterization of lone electron pair using Liebau density vector andWang-Liebau eccentricity parameters

M.M. Murshed (Chemische Kristallographie fester Stoffe, Institut für AnorganischeChemie und MAPEX Center for Materials and Processes, Universität Bremen,Leobener Straße /NW2, D-28359 Bremen, Germany, DE)

MS15-P17 Twinning is the key aspect of giant gypsum crystals in Naica F. Otálora (Laboratorio de Estudios Cristalográficos. Instituto Andaluz de Ciencias

de la Tierra. CSIC-Universidad de Granada, Armilla, Granada, Spain, ES)

MS15-P18 Application of J. Rius (Institut de Ciència de Materials de Barcelona (CSIC), Campus de la UAB,

08193 Bellaterra, Catalonia, Spain, ES)

MS15-P19 HT phase transition in olivenite S.C. Tarantino (Dipartimento di Scienze della Terra e dell'Ambiente, Università di

Pavia, Italy, IT)

MS15-P20 Synthesis and Characterizations of new quaternaryselenide Sn4(In/Sb)14Se25

C.-S. Lee (National Chiao Tung University, TW)

MS15-P21 Synthesis, structure and band structure calculation of the new sodiumsulfido ferrates Na2[FeS2] and Na7[Fe2S6]

P. Stüble (Albert-Ludwigs-Universität Freiburg, Germany, DE)

MS15-P22 The biclinic crystal system – a hidden system in crystallography H. Wang (School of Earth and Space Sciences, Peking University, Beijing 100871,

China, CN)

MS15-P23 Crystal Structure of a New Coordination Polymer H. Malika (Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie,

U.S.T.H.B, Alger, Algérie, DZ)

MS15-P24 Calcite (CaCO3) epitactic overgrowths on anhydrite (CaSO4) cleavagesurfaces

L. Fernandez-Diaz (Institute of Geosciences (UCM, CSIC), Madrid, ES)

MS17-P1 Re-determination of four CsCoPO4 crystal structures from single-crystalX-ray diffraction data

M. Orlova (Institute of Mineralogy and Petrography, University of Innsbruck,Austria, AT)

MS17-P2 2D and 3D Titanium Phosphate Materials: Crystal Structure andProperties

S. Garcia-Granda (University of Oviedo-CINN, Oviedo, ES)

MS19-P1 Advanced transmission electron microscopy for Li-ion battery cathodes A. Abakumov (Skolkovo Institute of Science and Technology, Moscow, RU)

MS19-P2 Heterometallic single precursor of oxides for Na-ion battery cathodematerials

B. Baichette (University of Fribourg, CH)

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MS19-P3 Molecular and Crystal Structures of Aminoalanes and Aminoboranes T. Bernert (Max-Planck-Institut fuer Kohlenforschung, Kaiser-Wilhelm-Platz 1,

D-45470 Muelheim an der Ruhr, Germany, DE)

MS19-P4 Structural design principles for close packed Na and Li solid-electrolytesbuilt from mixed anion borane lattices

M. Brighi (Laboratory of Crystallography, DQMP, University of Geneva, 24 QuaiErnest-Ansermet, CH-1211 Genève, CH)

MS19-P5 X-ray Scattering Analysis of the Morphology of TiO2 (B) Nanoparticles X. Hua (University of Cambridge, CN)

MS19-P7 Sn/C composite anode materials for high energy lithium/sodium ionbatteries

S. Maharajan (University of Fribourg, Switzerland, CH)

MS19-P8 Temperature dependent structural studies of the oxygen ion conductorPr(1.5)Sr(0.5)NiO(4+)(d) investigated by single crystal neutrondiffraction

S.R. Maity (Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut,Villigen PSI, Switzerland., CH)

MS19-P9 Crystal structure, microstructure and ionic conductivity of the cost-efficient sodium solid electrolyte Na5YSi4O12

W. Münchgesang (Technische Universität Bergakademie Freiberg, Institut fürExperimentelle Physik, Leipziger Straße 23, 09596 Freiberg, Germany, DE)

MS19-P10 Experimental visualization of the Na diffusion paths in Na0.7CoO2, aprospective cathode material for Na-ion batteries

M. Medarde (Laboratory for Scientific Developments and Novel Materials, PaulScherrer Institut, 5232 Villigen PSI, Switzerland, CH)

MS19-P11 Advanced fuel cell component characterization by the development of in-situ SAXS flow cell

O. Sereda (Centre Swiss of Electronics and Microtechnology, CH)

MS19-P12 Anion Packing and Cation Mobility in Potential Solid ElectrolytesNa2B12H12-xIx and (A1A2)B12H12 (A1 = Li, Na, A2 = Li, Na, K, Cs)

Y. Sadikin (Laboratory of Crystallography, Department of Quantum Matter Physics,University of Geneva, CH)

MS19-P13 Ionic Liquids based on Crown Ethers as electrolytes for batteries H. Yao (SCCER Heat and Electricity Storage, Chemistry Department, c/o University

of Fribourg, Switzerland, CH)

MS19-P14 Can we predict Al ion conductors? A combination of crystallographic andenergetic evaluation tools.

F. Meutzner (TU Bergakademie Freiberg, Institut für Experimentelle Physik,Leipziger Str. 23, 09599 Freiberg, Germany, DE)

MS19-P15 Diffraction and XAFS - the multi-purpose beamline KMC-2 G. Schuck (Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany,

DE)

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MS19-P16 Crystallochemical analysis of ion conductivity in K+-oxygen containinginorganic compounds.

Y.A. Timofeyeva (Samara Aerospace University, 34, Moskovskoye shosse, Samara,443986, RU)

MS19-P17 New electrochemical cells for operando neutron diffraction of batterymaterials

K. Edstroem (Uppsala University, Uppsala, SE)

MS19-P18 A new high flux neutron backscattering spectrometer for research intothe ns-dynamics of battery, fuel-cell and hydrogen storage materials.

B. Frick (Institut Laue-Langevin, Grenoble, FR)

MS22-P1 Identifying the correct metal atom in pairs of crystal structures ofcoordination compounds by aspherical-atom refinement

C.M. Wandtke (Georg-August University Goettingen, Germany, DE)

MS22-P2 Charge density and disorder in Al2Ru H. Borrmann (Max Planck Institute for Chemical Physics of Solids, 01187 Dresden,

Germany, DE)

MS24-P1 Structure determination of coordination polymers of [Co(II)(Htrz)Cl2] bypowder x-ray diffraction and x-ray absorption spectroscopy

I.-J. Hsu (Department of Molecular Science and Engineering, National TaipeiUniversity of Technology, TW)

MS24-P2 Interplay of structural complexity and magnetism in Pr2NiO4+\u03b4single crystals.

S. Mishra (Chimie et Cristallochimie des Materiaux (C2M), Institut CharlesGerhardt, Universite de Montpellier, F-34095, France, FR)

MS24-P3 Electron density analysis in Quantum Magnets R. Scatena (Department of Chemistry and Biochemistry, University of Bern,

Freiestrasse 3, 3012, Bern, Switzerland, CH)

MS24-P4 Structural and magentoelectric study of triethylmethylammoniumtetrachloroferrate(III)

M. Vrankíc (Division of Materials Physics, Ruđer Boskovic Institute, Bijenicka 54, 10000 Zagreb, Croatia, HR)

MS24-P5 Investigation on the low temperature distorted phase of MgCr2O4 S. Gao (Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut,

Switzerland, CH)

MS24-P6 Mn(H2O)1.5(C14H8O4), a magnetic MOF with a double inorganic sub-network

M. Francois (Institut Jean Lamour, Université de Lorraine, Nancy, FR)

MS25-P1 Two-shell nanoclusters in intermetallic compounds: beyond theicosahedral core

T.G. Akhmetshina (Samara Center for Theoretical Materials Science, Ac. Pavlov St.1, 443011 Samara, Russia, RU)

MS25-P2 Brick tiling S.I. Ben-Abraham (Department of Physics, Ben-Gurion University of the Negev,

POB 653, IL-8410501 Beer-Sheba, Israel, IL)

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MS25-P3 First surface structure determination of a quasicrystalline approximantusing combined surface x-ray diffraction and ab initio calculations.

E. Gaudry (Université de Lorraine, Lorraine, FR)

MS25-P4 A complex pseudo-decagonal quasicrystal approximant solved by thestrong reflections approach and refined against Rotation ElectronDiffraction (RED) data

S. Hovmöller (Department of Materials and Environmental Chemistry, StockholmUniversity, SE 10691 Stockholm, Sweden, SE)

MS25-P5 New binary and Cd-substituted barium mercurides: BaHg3, Ba3(Hg/Cd)11and Ba7(Hg/Cd)32

C. Röhr (Universität Freiburg, Institut für Anorganische und Analytische Chemie,DE)

MS25-P6 Two-dimensional oxide quasicrystals from perovskites S. Förster (Institute of Physics, Martin-Luther-Universität Halle-Wittenberg, DE)

MS25-P7 New approach to phasonic Debye-Waller factor. R. Strzalka (Faculty of Physics and Applied Computer Science, AGH University of

Science and Technology, Krakow, Poland, PL)

MS26-P1 Structural complexity and O2- ordering in Pr2-xSrxNiO4+ R. Dutta (Institut Charles Gerhardt, UMR 5253, CNRS-University Montpellier, 34095

Montpellier, France, FR)

MS26-P2 The mystery of the AuIn 1:1 phase L.C. Folkers (Centre for Analysis and Synthesis, Lund University, Naturvetarvägen

14, 223 62 Lund, Sweden, SE)

MS26-P3 ErCu0.5Ga3.5 – A (3+1)D-incommensurately modulated variant of theBaAl4 type

M.S. Henriques (Institute of Physics, Academy of Sciences of the Czech Republic,Na Slovance 2, 182 21 Prague, Czech Republic, CZ)

MS26-P4 Staging superstructures in high-T(c) Sr/O co-doped La(2-x)Sr(x)CuO(4+y) P.J. Ray (Nano-Science Center, Niels Bohr Institute, University of Copenhagen,

DK-2100 Copenhagen, Denmark, DK)

MS26-P5 When alternative layer stackings cause commensurate structures to co-exist the interpretation of the diffraction data need not be unique.

A.D. Rae (Australian National University, AU)

MS26-P6 Influence of the oxygen concentration on crystal growth and structure ofthe BaCuSi2O6±

N. van Well (Laboratory for Neutron Scattering and Imaging, Paul ScherrerInstitute, CH-5232 Villigen, Switzerland, RU)

MS26-P7 Complete decoupling of magnetic order and superconducitvity in aconventional superconductor

D. Mazzone (PSI, Villigen, CH)

MS27-P1 Looking for the Potential in Digital Large-Angle Electron DiffractionPatterns

R. Beanland (University of Warwick, Warwick, UK)

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MS28-P1 Ni-rich phases identification in GaAs nanowire devices by mean ofElectron Diffraction Tomography

J. David (Istituto Italiano di Tecnologia, Center for NanotechnologyInnovation@NEST, Piazza San Silvestro 12, 56127 Pisa, Italy, IT)

MS28-P2 Improved Accuracy of Unit Cell Determination for Rotation ElectronDiffraction Data

B. Wang (Department of Materials and Environmental Chemistry, StockholmUniversity, Stockholm 106 91, SWEDEN, SE)

MS28-P3 Structural characterisation of complex zeolite structures using electroncrystallography

H. Xu (Inorganic and Structural Chemistry and Berzelii Center EXSELENT on PorousMaterials, Department of Materials and Environmental Chemistry, StockholmUniversity, SE-106 91 Stockholm, Sweden, Stockholm, SE)

MS31-P1 Quantifying Intermolecular Interaction Energies in Organic Clathrates atHigh Pressure

E. Eikeland (Center for Materials Crystallography, Department of Chemistry andiNANO, Aarhus University, DK-8000 Aarhus C, Denmark, DK)

MS31-P2 q-GRID: a new method to calculate lattice and interaction energies formolecular crystals from electron densities

J.A. van den Ende (Radboud University, Institute for Molecules and Materials,Nijmegen, The Netherlands, NL)

MS31-P3 Accurate and efficient representation of intramolecular energy in abinitio generation of crystal structures.

I. Sugden (Faculty of Engineering, Department of Chemical Engineering, ImperialCollege London, UK, UK)

MS31-P4 Stabilization of dynamically unstable cystal structures in the DecoupledAnharmonic Mode Approximation (DAMA)

D.J. Adams (Reliability Science and Technology Laboratory Empa, Swiss FederalLaboratories for Materials Science and Technology Ueberlandstrasse 129 CH-8600Dübendorf, CH)

MS32-P1 Structural Characterization of Various Salts of Trospium: From SmallChange of Anion to Huge Unit Cell

M. Babor (Department of Solid State Chemistry, University of Chemistry andTechnology Prague, Czech Republic, CZ)

MS32-P2 Rhenium Monomers vs. Manganese Dimers – what is driving the linkage ? A. Brink (Department of Chemistry, University of the Free State, P.O. Box 339,

Bloemfontein 9300, South Africa., ZA)

MS32-P3 A thermal gradient approach towards polymorph selection in thin films B. Chattopadhyay (Laboratoire de Chimie des Polymères (LCP) Université Libre de

Bruxelles CP 206/01 Boulevard du triomphe 1050 Brussels, Belgium, BE)

MS32-P4 Re-investigating the structures of trans-[Cu(NO3)2(en)2] andtrans-[Cu(NO3)2(pn)2]; Tales of twinning and a reversible phase changeleading to a new polymorph.

M.R. Elsegood (Chemistry Dept., Loughborough University, Loughborough, LE113TU, UK, UK)

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MS32-P5 Cocrystal Systems of Cyanopyridines and Carboxylic acids D. Enkelmann (Department of Inorganic Chemistry I, Ruhr-University Bochum,

44801 Bochum, Universitätsstrasse 150, DE)

MS32-P6 Dehydration of paroxetine hydrochloride forms I and II L. Fábián (University of East Anglia, Norwich, UK)

MS32-P7 New cocrystals of Flurbiprofen and Proline: structural effect ofenantiomorphism.

J.L. Silva (Centro de Química Estrutural, Instituto Superior Técnico, U. Lisbon, Av.Rovisco Pais, 1049-001 Lisboa, Portugal, PT)

MS32-P8 X-ray structural analysis of sodium salt of acetylsalicylic acid M. Dedová (Department of Solid State Chemistry, University of Chemistry and

Technology Prague, Technicka 5, Prague 6, Czech Republic, CZ)

MS32-P9 Temperature-induced single-crystal-to-single-crystal polymorphtransformation in cadmium(II) trimer with pyridine-4-propanamide

B.-M. Kukovec (Division of General and Inorganic Chemistry, Department ofChemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000Zagreb, Croatia, HR)

MS32-P10 Polymorphism, what it is and how to identify it. S. Martin Caba (Department of Chemistry, University of Fribourg,Switzerland, CH)

MS32-P11 Lead(II) acetate: anhydrous polymorphs, hydrates and by-products.Room temperature phosphorescence.

F.J. Martinez-Casado (MAX IV Laboratory - Lund University (Sweden), ES)

MS32-P12 Can ionic liquids be the key for pharmaceutical polymorphic control?Gabapentin as a case study

I.C. Martins (Centro de Química Estrutural, Instituto Superior Técnico, Universidadede Lisboa, Lisbon, Portugal, PT)

MS32-P13 Agomelatine Phosphate: Salt or Co-Crystal? E. Skorepová (Department of Solid State Chemistry, University of Chemistry and

Technology Prague, Technická 5, 166 28, Praha 6, Czech Republic, CZ)

MS32-P14 Structural characterization of tenofovir disoproxil fumarate Form I usingX-ray and electron diffraction and a study of its conversion to relatedsolid forms

V. Sládková (Department of Solid State Chemistry, University of Chemistry andTechnology, Prague, Technicka 5, 16628, Prague 6, Czech Republic, CZ)

MS32-P15 While you were screening… E. Nauha (University of Lincoln, Lincoln, UK)

MS32-P16 The exciting life of a small adenine molecule D. Sisak Jung (DECTRIS Ltd., Baden-Daettwil, Switzerland, CH)

MS32-P17 Crystalline forms of dihydroergocornine salts R. Zajicova (Department of Solid State Chemistry, University of Chemistry and

Technology Prague, Technicka 5, Prague 6, Czech Republic, CZ)

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MS32-P18 The ISX Stage: A Novel Home-Lab Solution for Automated Screening ofCrystallization Plates

S. Freisz (Bruker AXS GmbH Oestliche Rheinbrueckenstrasse 49 76187Karlsruhe, Germany, DE)

MS32-P19 Oleanolic Acid: A Case Study of the Control and Suppression of SolvateCrystals

R. Yip (Hong Kong University of Science and Technology (HKUST), HK)

MS32-P20 From 0D to 3D - The structural diversity of polyoxometalate catalysts K. Von Allmen (University of Zurich, Zürich, CH)

MS32-P21 Towards understanding solvent-mediated conformational polymorphism A. Udvarhelyi (Novartis Pharma, Basel, CH)

MS38-P1 Synthesis of Ag@SiO2 nanorattles for controlled Ag+ release S.-L. Abram (Department of Chemistry, University of Fribourg, Chemin du Musée 9,

1700 Fribourg, Switzerland, CH)

MS38-P2 Dual-Responsive Lipid Nanotubes: Two-Way Morphology Control by pHand Redox Effects

L.T. Yildirim (Hacettepe University Physics Engineering Department, Beytepe,06800, Ankara, Turkey, TR)

MS38-P3 Design of polymer-silver nanocomposites for biomedical applications M.P. Tan (University of Fribourg, Department of Chemistry, Chemin du Musée 9,

1700 Fribourg., CH)

MS38-P4 Preparation and characterization of 2-(4H-1,2,4-Triazol-4-yl)phenolcrystals by hydrothermal method

A. Azadbakht (Islamic Azad University, Khorramabad, IR)

MS41-P1 Structure determination and charge density analysis of nanostructured,disordered MoS2-based layered compounds with organic cations

A.S. Goloveshkin (A.N.Nesmeyanov Institute of Organoelement Compounds ofRussian Academy of Sciences, RU)

MS41-P2 X-ray scattering–based studies of nano/bio-structures with hierarchicalorder for nanomedicine applications

C. Giannini (Institute of Crystallography - CNR/IC, Bari, IT)

MS41-P3 Anomalous x-ray diffuse scattering from nanoparticles in singlecrystalline Ti alloys

V. Holý (Department of Condensed Matter Physics, Charles University in Prague,Czech Republic, Prague, CZ)

MS41-P4 Multiple Bragg reflections of neutrons accompanying a strong allowedreflection at a constant neutron wavelength

P. Mikula (Nuclear Physics Institute ASCR, v.v.i., 25068 Rez, Czech Republic, CZ)

MS41-P5 Neutron scattering investigations of microstructure in Al-Zn-Mg-Cu alloyprepared by spark plasma sintering

V. Ryukhtin (Nuclear Physics Institute v.v.i., Rež 25068, Czech Republic, CZ)

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MS41-P6 The High Energy Material Science and High Resolution DiffractionBeamlines at PETRA III

D. Thomas (DESY, Photon Science, Notkestr. 85, 22607 Hamburg, Germany, DE)

MS44-P1 Cooperation or competition? Multiprobe PDF analysis of local and long-range instabilities in A-site doped SrTiO3

S. Checchia (Universita degli Studi di Milano - Dipartimento di Chimica, Milano,Italia, IT)

MS44-P2 Analysis of short range phenomena in novel materials using the PDF-method

P. Hans (X-ray Centre, Vienna University of Technology, AT)

MS44-P3 In-situ measurements of average and local structures in hydrogen gasenvironment at BL22XU in SPring-8

A. Machida (Synchrotron Radiation Research Center, National Institutes forQuantum and Radiological Science and Technology, Sayo, Hyogo 679-5148, Japan,JP)

MS44-P4 Diffuse scattering analysis of sodium fluorosilicate E. Stronks (Department of Chemistry, University of Zürich, Winterthurerstrasse

190, CH-8057 Zürich, NL)

MS44-P5 Diffuse scattering in the high Tc superconductor, HgBa2CuO4+δ. T.R. Welberry (Australian National University, Research School of Chemistry, AU)

MS44-P6 Measurement and calculation of thermal diffuse scattering of molecularcrystals: A case study of the anti-tuberculosis drug pyrazinamide

A.O. Madsen (University of Copenhagen, Copenhagen, DK)

MS44-P7 X-ray diffraction studies of crystal structure and strain distribution innanowires

J. Stangl (Johannes Kepler University, Linz, AT)

MS44-P8 Structural investigation of mullite-type Al4B2O9 by electron diffraction H. Zhao (Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg

University Mainz, Jakob-Welder-Weg 11, D-55128 Mainz, Germany, Mainz, DE)

MS46-P1 Topological analysis of self-catenated motifs in coordination networks A.A. Garin (Samara Center for Theoretical Materials Science (SCTMS), Samara

State Aerospace University named after academician S.P. Korolyev (NationalResearch University), Moskovskoye Shosse 34, Samara 443086, RU)

MS46-P2 The taxonomy of rod-packing coordination networks (CNs) A.V. Goltsev (Samara Center for Theoretical Materials Science (SCTMS), Samara

State Aerospace University named after academician S.P. Korolyev (NationalResearch University), Samara, Russia, RU)

MS46-P3 DSR - Modelling Disorder with new GUIs for ShelXle and Olex2 D. Kratzert (Albert-Ludwigs-Universität Freiburg, DE)

MS46-P4 Selection of most promising hypothetical zeolite frameworks for thesynthesis of new zeolites

E.D. Kuznecova (Samara Center for Theoretical Materials Science (SCTMS), SamaraState Aerospace University named after academician S.P. Korolyev (NationalResearch University), Moskovskoye Shosse 34, Samara 443086, RU)

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MS46-P5 Reduction by deduction – How to prioritize crystallization experiments M. Pillong (Novartis Institute of Biomedical Research, CH)

MS46-P6 Crystal structure, Hirshfeld surfaces and DFT computation of(E)-(5-methylfuran-2-yl) (morpholino) methanone oxime

E. Temel (Department of Electric and Energy, Technical Sciences Vocational HighSchool, Giresun University, TR-28000, Giresun/Turkey, TR)

MS48-P2 X-ray powder diffractometry in the study of heritage objects from Polishmuseums

A. Rafalska-Lasocha (Faculty of Chemistry Jagiellonian University, Krakow, PL)

Commercial User Workshop, Sydney19:00 - 20:00 Commercial User Workshop: Progress in Source and

Detector Technology for X-ray Crystallography hosted byBruker

ChairsChair: R. Durst (Bruker, Karlsruhe, DE)Chair: J. Wiesmann (Incoatec, Geesthacht, DE)

19:00 - 19:05 Welcome to the future: The new D8 2nd Generation J. Wiesmann (Incoatec, Geesthacht, DE)

19:05 - 19:15 Microfocus made perfect: IμS 3.0 C. Michaelsen (Incoatec, Geesthacht, DE)

19:15 - 19:30 The new PHOTON II, XFEL detector technology in-house R. Durst (Bruker, Karlsruhe, DE)

19:30 - 19:40 D8 VENTURE with METALJET and NANOSTAR: One source - twoinstruments - best results

V. Smith (Bruker, Karlsruhe, DE)

19:40 - 19:50 Synchrotron data quality in the home laboratory M. Adam (Bruker, Karlsruhe, DE)

19:50 - 20:00 Mastering challenging samples T. Stürzer (Bruker, Karlsruhe, DE)

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Tuesday, 30 August 2016

Poster Session, Poster Area08:00 - 17:30 Poster exhibition

Keynote Lecture, Sydney08:30 - 09:30 Keynote Lecture François Diederich

ChairsChair: B. Giese (Fribourg, CH)

08:30 - 09:30 Molecular Recognition in Chemical and Biological Systems: AMultidimensional Approach

F. Diederich (ETH Zürich, CH)

Keynote Lecture, Singapore08:30 - 09:30 Keynote Lecture Birger Dittrich

ChairsChair: P. Macchi (University of Berne, Berne, CH)

08:30 - 09:30 Emphasizing the difference between experimental and theoreticalelectron density in the solid state: new opportunities from anharmonicthermal motion to excited states

B. Dittrich (Heinrich-Heine University, Düsseldorf, DE)

Focus Area 1 (SIG 1), Microsymposia, Sydney10:00 - 12:00 MS 13 Hot structures in biology

ChairsChair: M. Jaskolski (A. Mickiewicz University, Poznan, PL)Chair: U. Heinemann (Max Delbrück Center for Molecular Medicine, Berlin, DE)

10:00 - 10:30 MS13-O1 Bacterial Resistance to Silver: The Role of SilE Protein V. Chabert (University of Fribourg, Switzerland, CH)

10:30 - 11:00 MS13-O2 Challenges at low resolution: crystal structure of the yeast VPS34complex II.

N. Soler (MRC Laboratory of Molecular Biology, Cambridge, UK, UK)

11:00 - 11:20 MS13-O3 X-Ray Crystal Structure of a Chromatosome C.A. Davey (School of Biological Sciences, Nanyang Technological University, 60

Nanyang Drive, Singapore 637551, Singapore, SG)

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11:20 - 11:40 MS13-O4 Zinc dependent 3'-nucleases/nucleotidases from plants, fungi andbacteria – varied roles and specificity

J. Dohnalek (Institute of Biotechnology CAS, Biocev, Prumyslová 595, 252 50Vestec, Czech Republic, CZ)

11:40 - 12:00 MS13-O5 Structure and dynamics of the polymyxin-resistance-associated responseregulator PmrA in complex with the promoter DNA

C.-D. Hsiao (Institute of Molecular Biology, Academia Sinica, TW)

Focus Area 1 (SIG 1), Microsymposia, Singapore10:00 - 12:00 MS 3 Data collection and processing software (XFELS &

synchrotrons)

ChairsChair: A. Mancuso (XFEL, Hamburg, DE)Chair: T. Schneider (European Molecular Biology Laboratory, Hamburg, DE)

10:00 - 10:30 MS3-O1 MX data analysis developments at Diamond Light Source. G. Evans (Diamond Light Source, Harwell, UK)

10:30 - 11:00 MS3-O2 Hidden treasure in serial femtosecond diffraction A. Barty (CFEL/DESY, DE)

11:00 - 11:20 MS3-O3 Processing XFEL Still Shots and Merging Multi-crystal Data N.K. Sauter (Lawrence Berkeley National Laboratory, US)

11:20 - 11:40 MS3-O4 Data sets merging in serial crystallography R.S. Warshamanage (Swiss Light Source, Paul Scherrer Institute, CH 5232 Villigen,

Switzerland, CH)

11:40 - 12:00 MS3-O5 Experimental phasing with serial crystallography at XFEL andsynchrotron radiation

K. Yamashita (RIKEN SPring-8 Center, Advanced Photon Technology Division, Sayo,Japan, JP)

Focus Area 3 (SIG 2, 3, 4), Microsymposia, Darwin10:00 - 12:00 MS 27 Dynamical refinement of electron diffraction data

ChairsChair: R. Beanland (University of Warwick, Warwick, UK)Chair: M. Gemmi (Center for Nanotechnology Innovation @NEST, Istituto Italiano diTecnologia, Pisa, IT)

10:00 - 10:30 MS27-O1 Structure refinement using precession electron diffraction tomographyand dynamical diffraction theory

L. Palatinus (Institute of Physics of the CAS, Na Slovance 2, 182 21 Prague,Czechia, CZ)

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10:30 - 11:00 MS27-O2 Accurate unit cell determination from rotation electron diffraction data W. Wan (Bezelii Center EXSELENT on Porous Materials and Inorganic and Structural

Chemistry, Department of Materials and Environmental Chemistry, StockholmUniversity, 106 91 Stockholm, Sweden, SE)

11:00 - 11:20 MS27-O3 Study of partial occupancies and Jahn-Teller distortions in (Na, E. Mugnaioli (Dipartimento di Scienze Fisiche, della Terra e dell'Ambiente,

Università degli Studi di Siena, Siena, Italy, Siena, IT)

11:20 - 11:40 MS27-O4 Localization of hydrogen atoms in organic molecules using dynamicalrefinement of electron diffraction data

P. Brazda (Institute of Physics of the CAS, v.v.i., CZ)

11:40 - 12:00 MS27-O5 Improving rotation electron diffraction data quality by data merging Y. Wang (Berzelii Center EXSELENT on Porous Materials and Inorganic and

Structural Chemistry, Department of Materials and Environmental Chemistry,Stockholm University, SE-106 91 Stockholm, SE)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Rio10:00 - 12:00 MS 19 Solid state oxygen fuel cell, hydrogen storage &

battery materials

ChairsChair: B. Frick (Institut Laue-Langevin, Grenoble, FR)Chair: K. Edstroem (Uppsala University, Uppsala, SE)

10:00 - 10:30 MS19-O1 Structure and dehydration mechanism of the proton conductingbrownmillerite Ba2In2O5

M. Karlsson (Department of Physics, Chalmers University of Technology, SE)

10:30 - 11:00 MS19-O2 In operando pair distribution function analysis and solid-state NMRstudies of antimony anodes for sodium-ion batteries

P.K. Allan (Diamond Light Source, Diamond House, Harwell Science & InnovationCampus, Didcot, Oxfordshire, OX11 0DE, UK, UK)

11:00 - 11:20 MS19-O3 Quasi-Elastic Neutron Scattering Studies on Solid Electrolytes for all-solid-state Lithium Batteries

D. Blanchard (Department of Energy, Technical University of Denmark (DTU),Denmark, DK)

11:20 - 11:40 MS19-O4 Characterization of cation ordering, oxygen vacancy distribution andproton sites in hexagonal and cubic BaTi1-xScxO3-

P.F. Henry (European Spallation Source ERIC, Lund, Sweden, SE)

11:40 - 12:00 MS19-O5 Lattice dynamics of the ionic superconductor Li4C60. Inelastic neutronscattering and Powder Averaged Lattice Dynamics (PALD) investigations.

S. Rols (Institut Laue Langevin, Grenoble, FRANCE, FR)

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Focus Area 4 (SIG 7, 13), Microsymposia, Osaka10:00 - 12:00 MS 35 Simulation of dynamics in molecular compounds

ChairsChair: M. Meuwly (University of Basel, Basel, CH)Chair: A.O. Madsen (University of Copenhagen, Copenhagen, DK)

10:00 - 10:30 MS35-O1 Lattice Vibrations in Molecular Crystals: Polymorphism and PhaseTransitions

J. Nyman (University of Southampton, UK)

10:30 - 11:00 MS35-O2 Diffuse scattering, spectroscopy and ab initio density functional theory M.J. Gutmann (Rutherford Appleton Laboratory, ISIS Facility, Chilton Didcot,

Oxfordshire OX11 0QX, United Kingdom, UK)

11:00 - 11:20 MS35-O3 Predicting Urea Crystal Shapes Grown from Solution with MolecularDynamics Simulations

Z. Bjelobrk (Institute of Process Engineering, ETH Zürich, Switzerland, CH)

11:20 - 11:40 MS35-O4 Computational dehydration of an organic hydrate using moleculardynamics simulations

A.S. Larsen (Department of Pharmacy, University of Copenhagen, DK)

11:40 - 12:00 MS35-O5 The application of tailor-made force fields and molecular dynamics forNMR crystallography

X. Li (Department of Pharmacy, University of Copenhagen, Universitetsparken 2,DK-2100 Copenhagen, Denmark, DK)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Samarkand10:00 - 12:00 MS 44 Total scattering: pdf analysis and diffuse scattering

in X-Ray, neutron and electron diffraction

ChairsChair: V. Holý (Department of Condensed Matter Physics, Charles University inPrague, Czech Republic, Prague, CZ)Chair: C. Giannini (Institute of Crystallography - CNR/IC, Bari, IT)

10:00 - 10:30 MS44-O1 Confined liquid structure and chemical kinetics from total neutronscattering

T.G. Youngs (ISIS Facility, STFC Rutherford Appleton Laboratory, UK, UK)

10:30 - 11:00 MS44-O2 Correlated disorder in relaxor ferroelectrics J. Hlinka (Institute of Physics, The Czech Academy of Sciences, CZ)

11:00 - 11:20 MS44-O3 Mapping of reciprocal space with ferroelectrics under electric field D. Chernyshov (Swiss-Norwegian BeamLines at the European Synchrotron

Radiation Facility, Grenoble, FR)

11:20 - 11:40 MS44-O4 Pair Distribution Function calculated from electron diffraction data T.E. Gorelik (University of Mainz, DE)

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11:40 - 12:00 MS44-O5 Searching for Ti-clusters in Mg0.7Ti0.3 thin film H.-W. Kim (National Institute of Advanced Industrial Science and Technology,

Tokyo, JP)


Other Session, Osaka12:00 - 14:00 ECM 31 Programme Committee

Commercial User Workshop, Sydney12:30 - 13:30 Commercial User Workshop hosted by Rigaku Oxford

Diffraction

12:30 - 12:45 What's New in Chemical Crystallography at Rigaku Oxford Diffraction A. Griffin (Rigaku Oxford Diffraction, Oxford, UK)

12:45 - 13:15 CrysAlisPro M. Meyer (R&D CSG group, Rigaku Oxford Diffraction (Poland) Sp. z o. o., Ul.

Szarskiego 3, PL-54-609 Wrocław, Poland, Wroclaw, PL)

13:15 - 13:30 What's New in Structural Biology at Rigaku Oxford Diffraction A. Criswell (Rigaku Oxford Diffraction, Houston, US)


12:30 - 13:00 Tutorial Session “HKL2MAP” F. Dall'Antonia (European Molecular Biology Laboratory, Hamburg Outstation, DE)

13:00 - 13:30 Tutorial Session “SUNBIM: a package for X-ray imaging of nano andbiomaterials using SAXS, WAXS, GISAXS and GIWAXS techniques”

D. Siliqi (Istituto di Cristallografia-CNR, Via G. Amendola 122/O, 70126 Bari, Italy,IT)

13:30 - 14:00 Tutorial Session “Topological analysis with ToposPro” E.V. Alexandrov (Samara Center for Theoretical Materials Science, Samara State

Aerospace University named after academician S.P. Korolyev (National ResearchUniversity), Moskovskoye Shosse 34, Samara 443086, Russia, RU)

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Other Session, Rio13:00 - 14:00 GIG 3 Meeting

Focus Area 4 (SIG 7, 13), Microsymposia, Sydney14:00 - 16:00 MS 32 Polymorphs, cocrystals, solvates, salts: a jungle for

scientists and industries

ChairsChair: M. Schmidt (University of Frankfurt, Frankfurt, DE)Chair: C. Esterhuysen (University of Stellenbosch, Matieland, ZA)

14:00 - 14:30 MS32-O1 Thymine and Orotic Acid - small molecules with unusual hydrates andintriguing solid state phenomena

D. Braun (University of Innsbruck, Innsbruck, AT)

14:30 - 15:00 MS32-O2 Selection of Solid State Forms for New Chemical Entities: Challenges,Opportunities and Lessons

C. Saal (Merck KGaA, Darmstad, DE)

15:00 - 15:20 MS32-O3 Pharma: improving and controlling properties. Cocrystals, bio-inspiredMOFs and Ionic Liquids. Gabapentine a case study.

M.T. Duarte (Centro de Química Estrutural, Instituto Superior Técnico,Universidade de Lisboa, PT)

15:20 - 15:40 MS32-O4 Traversing the solid form jungle using the power of the CambridgeStructural Database

N. Feeder (The Cambridge Crystallographic Data Centre, UK)

15:40 - 16:00 MS32-O5 In the jungle, the mighty jungle, the crystals grow tonight! U. Werthmann (Boehringer Ingelheim GmbH, Germany, DE)

Focus Area 1 (SIG 1), Microsymposia, Singapore14:00 - 16:00 MS 4 New developments in phasing and refinement

ChairsChair: E. Dodson (York Structural Biology Laboratory, York, UK)Chair: R. Read (University of Cambridge, Cambridge, UK)

14:00 - 14:30 MS4-O1 Refinement without a model J. Agirre (York Structural Biology Laboratory, York, UK)

14:30 - 15:00 MS4-O2 New bulk-solvent models improves model-to-data fit and facilitates mapinterpretation

P.V. Afonine (Lawrence Berkeley National Laboratory, Berkeley CA, USA)

15:00 - 15:20 MS4-O3 Fragon - rapid fragment-based molecular replacement H.T. Jenkins (York Structural Biology Laboratory, Department of Chemistry,

University of York, York, YO10 5DD, UK)

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15:20 - 15:40 MS4-O4 BORGES_MATRIX: a tool to generate models for ab initio phasing and forstructure interpretation.

M.D. Sammito (Georg August University of Göttingen, Dept. of StructuralChemistry, 37077 Göttingen, Germany, DE)

15:40 - 16:00 MS4-O5 Substructure determination from SAD data using phase retrievaltechniques

P. Skubak (Faculty of Science, Leiden, NL)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Darwin14:00 - 16:00 MS 43 Combining x-ray diffraction and other techniques

for in situ and operando studies

ChairsChair: F. Fauth (Cells, Barcelona, ES)Chair: H. Ehrenberg (Karlsruhe Institut of Technology, Karlsruhe, DE)

14:00 - 14:30 MS43-O1 Revealing Secrets of Lithium-Ion Battery Operation by NeutronScattering

M.J. Muehlbauer (Helmholtz-Institute Ulm for Electrochemical Energy Storage(HIU), P.O. Box 3640, D-76021 Karlsruhe, Germany, DE)

14:30 - 15:00 MS43-O2 New insight on structural and redox processes involved upon cycling ofNa3V2(PO4)2F3, an attractive positive electrode material for Na-ionbatteries

T. Broux (CNRS, University of Bordeaux, Bordeaux INP, ICMCB UPR 9048, F-33600Pessac, France, FR)

15:00 - 15:20 MS43-O3 In situ analysis of mechanochemical reactions using combined X-raydiffraction and Raman spectroscopy

F. Emmerling (Bundesanstalt für Materialforschung und -prüfung, DE)

15:20 - 15:40 MS43-O4 Operando Study of Ceria Based Solid Oxide Electrochemical Cells C. Dejoie (ESRF - The European Synchrotron, Grenoble, France, FR)

15:40 - 16:00 MS43-O5 Combined measurements of atomic displacements, lattice strain andmacroscopic polarization in ferroelectrics

S. Gorfman (University of Siegen, Siegen, DE)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Rio14:00 - 16:00 MS 20 Materials for energy conversion and harvesting

ChairsChair: M. Hinterstein (Karlsruher Institut für Technologie (KIT), Karlsruhe, DE)Chair: S. Schmid (The University of Sydney, Sydney, AU)

14:00 - 14:30 MS20-O1 A structural perception about intrinsic point defects in kesterite typecompound semiconductors

S. Schorr (Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, DE)

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14:30 - 15:00 MS20-O2 Application of Total Scattering Methods to the Investigation of CleanEnergy Materials

L. Malavasi (University of Pavia and INSTM, IT)

15:00 - 15:20 MS20-O3 Interaction of water with (silico)aluminophosphate zeotypes: Acomparative investigation using dispersion-corrected DFT

M. Fischer (Fachgebiet Kristallographie, FB Geowissenschaften, UniversitätBremen, Germany, DE)

15:20 - 15:40 MS20-O4 TiO2 nanocontainers and nanospheres as photocatalysts for CO2reduction and photoelectrochemical water splitting: Structuralmodification.

N. Hérault (Department of Chemistry, University of Fribourg, Chemin du Musée 9,1700 Fribourg., CH)

15:40 - 16:00 MS20-O5 The influence of mobile monovalent ions on structures and properties ofmultinary thermoelectric tellurides

O. Oeckler (Universität Leipzig, Faculty of Chemistry and Mineralogy, IMKM,Scharnhorststr. 20, D-04275 Leipzig, Germany, DE)

Focus Area 3 (SIG 2, 3, 4), Microsymposia, Osaka14:00 - 16:00 MS 28 New approaches in electron crystallography

ChairsChair: L. Meshi (Ben-Gurion University of the Negev, Beer-Sheva, IL)Chair: X. Zou (Department of Materials and Environmental Chemistry, StockholmUniversity, SE-106 91 Stockholm, Sweden, SE)

14:00 - 14:30 MS28-O1 When Precession Electron Diffraction Tomography goes dynamical P. Boullay (Laboratoire de Cristallographie et de Sciences des Matériaux (CRISMAT)

UMR CNRS 6508, ENSICAEN, 6 Boulevard Maréchal Juin, 14050 Caen, France, FR)

14:30 - 15:00 MS28-O2 Rapid rotation electron diffraction from micro- and nano-crystals ajourney from minerals to proteins

H. Xu (Inorganic and Structural Chemistry and Berzelii Center EXSELENT on PorousMaterials, Department of Materials and Environmental Chemistry, StockholmUniversity, SE-106 91 Stockholm, Sweden, Stockholm, SE)

15:00 - 15:20 MS28-O3 Protein nano-crystallography using optimized quantum area directelectron detectors like the Medipix and Dectris families.

E. van Genderen (Paul Scherrer Institute - LBR, Switzerland, CH)

15:20 - 15:40 MS28-O4 Serial snapshot crystallography using electron diffraction S. Smeets (Inorganic and Structural Chemistry, Department of Materials and

Environmental Chemistry, Stockholm University, Sweden, SE)

15:40 - 16:00 MS28-O5 Fast electron diffraction tomography on beam sensitive materials atroom temperature: pharmaceuticals and zeolites

M. Gemmi (Center for Nanotechnology Innovation @NEST, Istituto Italiano diTecnologia, Pisa, IT)

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General Microsymposia, Microsymposia, Samarkand14:00 - 16:00 MS 47 Teaching & Education

ChairsChair: H. Stoeckli-Evans (University of Neuchâtel, Neuchâtel, CH)Chair: H.D. Flack (University of Geneva, CH)

14:00 - 14:30 MS47-O1 It is never too early, or too late to start E.V. Boldyreva (Institute of Solid State Chemistry and Mechanochemistry SB RAS,

Novosibirsk State University, RU)

14:30 - 15:00 MS47-O2 A cross-field perspective on Symmetry & Crystal to introduceCrystallography

J.-L. Hodeau (Institut Neel, CNRS & Univ. Grenoble Alpes, 38042 Grenoble, France,FR)

15:00 - 15:20 MS47-O3 The power of using 827,948 crystal structures in education S.C. Ward (The Cambridge Crystallographic Data Centre, 12 Union Road,

Cambridge, CB2 1EZ, UK, UK)

15:20 - 15:40 MS47-O4 Improved access to raw diffraction data and its impact oncrystallographic education and teaching

J.R. Helliwell (School of Chemistry, University of Manchester, Manchester, M13 9PL,UK, UK)

15:40 - 16:00 MS47-O5 The educational and outreach programme of the IUCr M. Zema (International Union of Crystallography, Chester, UK)

Keynote Lecture, Sydney16:30 - 17:30 Keynote Lecture Sandra W. Jacob

ChairsChair: T. Schirmer (Basel, CH)

16:30 - 17:30 Allosteric Kinase Inhibitors S. W. Jacob (Novartis Pharma AG, Basel, CH)

Keynote Lecture, Singapore16:30 - 17:30 Keynote Lecture Marcus Neumann

ChairsChair: M. Meuwly (University of Basel, Basel, CH)

16:30 - 17:30 Organic crystal structure prediction - from fundamental research toindustrial application

M. Neumann (Avant Garde Materials Simulation Deutschland GmbH, Freiburg, DE)

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Poster Session, Poster Area17:30 - 19:00 Poster Session 2

MS5-P1 Probing calmodulin - peptide interactions of different species with thesame target peptide

Z. Dürvanger (Institute of Chemistry, Eötvös Loránd University, Budapest,Hungary, HU)

MS5-P2 Electron Nanocrystallography for Organic and Macromolecular StructureDetermination

T. Gruene (Paul Scherrer Institute, CH)

MS5-P3 Targeting Epigenetic Vulnerabilities of Cancer Cells by ExploitingChromatin Structure and Chemistry

Z. Adhireksan (School of Biological Sciences, Nanyang Technological University, 60Nanyang Drive, Singapore 637551, SG)

MS5-P4 Structure analysis of arylpiperazine derivatives displaying affinitytowards 5-HT1A and 5-HT7 receptors

M. Jablónski (Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30 - 060Kraków, Poland, PL)

MS5-P5 Identification of inhibitors for the DEDDh family of exonucleases and aunique inhibition mechanism revealed by crystal structure analysis ofCRN-4 bound with MES

Y.-Y. Hsiao (Institute of Molecular Medicine and Bioengineering, National ChiaoTung University, Hsinchu 30068, Taiwan., TW)

MS5-P6 Industrial integration at the French national synchrotron facility SOLEIL T. Huet (Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin - BP 48, 91192 Gif-

sur-Yvette Cedex, France., FR)

MS5-P7 Crystal structures of Trypanosoma brucei hypoxanthine-guanine-xanthine phosphoribosyltransferase

D. Terán (School of Chemistry and Molecular Biosciences, The University ofQueensland, Brisbane, AU)

MS5-P8 Needle Finder: A search engine for retrieving and evaluating hiddenstructural features and much more.

W. Stark (Fachhochschule Nordwestschweiz, CH)

MS5-P9 Structural and functional study of the antibody against influenza viruses'RNA polymerase to discover a new medicine for the influenza disease

K. Sugiyama (Influenza Drug Design Project, Kanagawa academy of science andtechnology, JP)

MS5-P10 Study of metal coordination sphere parameters derived from the openaccess Crystallography Open Database

A. Vaitkus (Vilnius University Institute of Biotechnology, Sauletekio av. 7, LT-10222Vilnius, Lithuania, LT)

MS5-P11 Structural and functional studies of the Mycobacterium tuberculosisVapBC30 toxin-antitoxin system

S.J. Lee (The Research Institute of Pharmaceutical Sciences, College of Pharmacy,Seoul National University, KR)

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MS5-P12 Structural characterization of the mycobacterial ATP synthase c-ring andits interaction with the novel anti-tuberculosis drug Bedaquiline

L. Preiss (Max-Planck-Institute of Biophysics, Frankfurt, DE)

MS5-P13 Neutron crystallographic studies of cancer-related human carbonicanhydrase IX reveal details of hydrogen-bonding in inhibitor binding.

Z. Fisher (Scientific Activities Division, European Spallation Source, Lund, Sweden,SE)

MS6-P1 Solving the structure of a mammalian acylaminoacyl-peptidase A. Kiss-Szemán (Eötvös Loránd University, Institute of Chemistry, Laboratory of

Structural Chemistry and Biology adress: Pázmány Péter sétány 1/A, H-1117,Budapest, Hungary tel.:(+36-1) 372-2500/6547, HU)

MS6-P2 Structural characterization of dihydroorotase domain in yeast CADmultienzyme

Y. Jeon (School of Chemistry and Molecular Biosciences, The University ofQueensland, AU)

MS6-P3 X–ray Crystallographic Analysis of the Chromatosome S. Padavattan (School of Biological Sciences, Nanyang Technological University, 60

Nanyang Drive, Singapore 637551, SG)

MS6-P4 Unique base pairing interactions at the third position of codon-anticodonhelix

A. Rozov (Institut de génétique et de biologie moléculaire et cellulaire, Illkirch,France, FR)

MS6-P5 Helical Foldamers as Hosts for Rod-like Guests B. Wicher (Univ. Bordeaux, CBMN, UMR 5248, Institut Européen de Chimie

Biologie, 2 rue Escarpit 33607 Pessac, France and CNRS, CBMN, UMR 5248, InstitutEuropéen de Chimie Biologie, 2 rue Escarpit 33607 Pessac,, FR)

MS6-P6 X-ray structure of Triatoma virus empty capsid: insights into themechanism of uncoating and RNA release in dicistroviruses

R. Sánchez-Eugenia (Biofisika Insititute (UPV/EHU, CSIC), Bizkaia, ES)

MS8-P1 pH- and surface pressure-depend adsorption of human apolipoprotein A1at solid/liquid- and gas/liquid-interfaces

S. Dogan (Fakultät Physik / DELTA, Technische Universität Dortmund, Germany,DE)

MS8-P2 Structural Analysis of a Soluble Fragment of the Membrane FusionProtein HlyD in a Type I Secretion System of Escherichia coli.

N.-C. Ha (Department of Agricultural Biotechnology, CALS, Seoul NationalUniversity, KR)

MS8-P3 Structure of complete rotary ATP synthase and its role as new drugtarget against tuberculosis

T. Meier (Imperial College London, UK)

MS8-P4 Unconventional Molecular Replacement approaches for ab initio phasingof transmembrane helical protein targets

J.M. Thomas (Institute of Integrative Biology, University of Liverpool, UK)

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MS8-P5 Structural basis for the regulation of the G protein coupled receptorSmoothened by its extracellular domains

C. Siebold (University of Oxford, Oxford, UK)

MS10-P1 Crystal structure and hydrogen bonds pattern of a new hydratedhexachloridoindate based on piperazinium

R. Belhouas (Unité de recherche CHEMS, Université Mentouri Constantine, 25000,Algeria, DZ)

MS10-P2 An ab-initio fully deuterated tiny crystal (1x0.25x0.20mm) allowsNeutron data collection at room temperature up to 1.90Å

A. Mitschler (IGBMC, CNRS, INSERM, UdS,Illkirch , France, FR)

MS10-P3 Synthesis, X-ray structural study and theoretical investigation of newcoordination complexes based on benzimidazole derivatives.

S. Bouacida (Département sciences de la matière, université Oum El Bouaghi,04000 Oum El Bouaghi Algeria., DZ)

MS10-P4 Charge density studies and topological analysis of X-H···S hydrogenbonds

A.M. Grzéskiewicz (Adam Mickiewicz University, Poznan, Poland, PL)

MS10-P5 Intermolecular interactions in 4-{[(4Z)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol -4-ylidene] methyl} phenyl acetate: Insights from CrystalStructure and Hirshfeld Surface Analysis

M.M. Jotani (Department of Physics, Bhavan's Sheth R. A. College of Science,Ahmedabad, Gujarat, 380 001, INDIA, IN)

MS10-P6 Inside “false tobacco” A.E. Owczarzak (Faculty of Chemistry, Adam Mickiewicz University in Poznan,

Poland, PL)

MS10-P7 Pressure induced C-H agostic interactions in a Uranium complex A. Prescimone (University of Basel, IT)

MS10-P8 Syntheses, Molecular Structures and Supramolecular Assembly in ThreeMixed-Ligands Cobalt(II) Complexestrans-[Co(HOOC-(C(6)H(4))-COO)(2)(H(2)O)(2)(C(3)N(2)H(4))(2)], cis-mer-[Co(C(8)H(4)O(4))(H(2)O)(2)(C(3)H(4)N(2))(3)],H(2)O andtrans-[Co(H(2)O)(2)(C(3)N(2)H<

B. Fadila (Laboratoire de Cristallographie-Thermodynamique, Faculté de Chimie,U.S.T.H.B, Alger, Algérie, DZ)

MS12-P1 Structural and Functional Characterisation of Bok, a Pro-apoptotic Bcl-2Effector Protein

A.D. Cowan (Structural Biology Division, Walter and Eliza Hall Institute of MedicalResearch, 1G Royal Parade, Parkville, Victoria 3052, Australia, AU)

MS12-P2 New approach to protein crystallization. Investigation of variouscrystallization stages of lysozyme.

Y.A. Dyakova (National Research Centre “Kurchatov Institute”, RU)

MS12-P3 Structural and dynamics studies of human phenylalanine hydroxylase, ahighly regulated allosteric enzyme

M.I. Flydal (Department of Biomedicine, University of Bergen, Bergen, Norway, NO)

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MS12-P4 DNA I-motifs: Beyond the Double Helix S.P. Gurung (Diamond Light Source Ltd., Harwell Science and Innovation Campus,

Didcot, Oxfordshire, OX11 0DE, UK, UK)

MS12-P5 Crystallography Platform at the Pasteur Institute A. Haouz (Institut Pasteur, PF crystallography, CNRS-UMR 3528, 25 Dr Roux,

75724, Paris France, FR)

MS12-P6 Best architecture of protein crystal. Database of protein-polymerinteractions showing a unique role of PEG in protein crystallization

H. Jindrich (Institute of Biotechnology of Academy of Sciences, BIOCEV, Vestec25242, Czech Republic, CZ)

MS12-P7 Isolation, purification and crystallization of a novel bidirectional NKactivating ligand CD160 in complex with herpesvirus entry mediatorHVEM

I. Nemcovicová (Biomedical Research Center at the Slovak Academy of Sciences,Dúbravská cesta 9, Bratislava, SK 84505, Slovakia, SK)

MS12-P8 Molecular Dynamics and Monte Carlo Simulation for ProteinNanocrystallography.

C. Nicolini (Nanoworld USA and Fondazione ELBA-Nicolini, Largo Redaelly, 7, 24020Pradalunga, Bergamo, Italy, IT)

MS12-P9 An X-ray Crystallographic Approach to Obtain an Atomic Model of a HighMobility Group N Protein-Nucleosome Assembly

S. Ravi (School of Biological Sciences, Nanyang Technological University, 60Nanyang Drive, Singapore 637551., SG)

MS12-P10 Characterization of RAGE-ligand interactions R. Tadayon (Institute of Neuropathology, Neurozentrum, University of Freiburg,

Breisacher Str. 64, 79106 Freiburg, Germany, DE)

MS12-P11 A method for high-throughput, low volume soaking of protein crystals inrapid screening fragment libraries

P. Thaw (TTP Labtech, UK)

MS12-P12 Humidity Induced Phase Transitions of HEW Lysozyme Investigated byMicrocrystalline Powder Diffraction

R. Trittibach (PANalytical B. V., Lelyweg 1, 7602 EA Almelo, The Netherlands, CH)

MS12-P13 How multivalent salts help proteins crystallize F. Zhang (Institut für Angewandt Physik, Universität Tübingen, DE)

MS12-P14 Structural and ligand-binding properties of fatty acid-binding proteins(pFABP4 and pFABP5) in the gentoo penguin

C.W. Lee (National Chiao Tung University, TW)

MS12-P15 Crystallization of heat shock protein essential for protein disaggregation M. Orlikowska (Institute of Technical Biochemistry, Lodz University of Technology,

Poland, PL)

MS12-P16 Dimeric cyanobacterial 1-Cys Prx6 is a moonlighting protein U. Sauer (Umeå University, Umeå, SE)

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MS12-P17 The solution structure of Sr33 challenges paradigms for coiled-coildomain dimerization in plant NLR immunity receptors

D. Ericsson (Australian Synchrotron, Victoria, AU)

MS16-P1 High-pressure studies of [4]helicene-TCNQ complex M.A. Dobrowolski (University of Warsaw, PL)

MS16-P2 Stability of (NH4)2 V3 O8 and Cs2 V3 O8 fresnoites at high pressures A. Grzechnik (RWTH Aachen University, Aachen, DE)

MS16-P3 High pressure synthesis of iron complex oxides in high oxidation state(Fe4+, Fe5+): mapping between localized and itinerant behavior

F. Li (Laboratory for Scientific Developments and Novel Materials, Paul ScherrerInstitute, CH-5232 Villigen PSI, Switzerland, CH)

MS16-P4 Symmetry reduction in anti-perovskites at high pressure M.B. Nielsen (Aarhus University, DK)

MS18-P1 Solid-gas carbonation of amorphous silicates: the origin of cosmiccarbonates?

S.J. Day (Diamond Light Source, UK)

MS18-P2 Single Crystal High Pressure Diffraction at the Advanced Light Source C.M. Beavers (Department of Earth & Planetary Sciences, University of California

Santa Cruz, Santa Cruz, CA USA, US)

MS18-P3 Deformation of single-crystals of water ice VI T. Boffa-Ballaran (University of Bayreuth, Bayreuth, DE)

MS18-P4 New cryohydrates of potential relevance to extra-terrestrial mineralogy D. Fortes (Rutherford Appleton Laboratory, Oxfordshire, UK)

MS20-P1 Organic-inorganic hybrid perovskite CH3NH3PbI3: structuralconsequences of water absorption

A. Arakcheeva (Laboratory of Physics of Complex Matter, Ecole polytechniqueFédérale de Lausanne, CH-1015 Lausanne, Switzerland, CH)

MS20-P2 Thermoelectric transport properties in magnetically ordered crystals H. Grimmer (Laboratory for scientific developments and novel materials, Paul

Scherrer Institut, WHGA/342, Villigen PSI, CH-5232, Switzerland, CH)

MS20-P3 Structural characterisation of Cu2Zn(Sn1-xGex)Se4 by neutrondiffraction.

G. Gurieva (Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin, Germany, DE)

MS20-P4 Luminescent copper(I) complexes with chelating N^N and P^P ligandsand application in light-emitting electrochemical cells (LECs)

S. Keller (Department of Chemistry, University of Basel, CH)

MS20-P6 XAS study of anatase TiO2 doping with interstitial nitrogen and oxygenspecies

M. Ilkaeva (University of Oviedo, Oviedo, ES)

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MS20-P7 In-situ reduction of as-prepared γ-Iron Oxide Nanoparticles P. Garbus (Aarhus University, Aarhus, DK)

MS20-P8 The influence of mobile monovalent ions on structures and properties ofmultinary thermoelectric tellurides

O. Oeckler (Universität Leipzig, Faculty of Chemistry and Mineralogy, IMKM,Scharnhorststr. 20, D-04275 Leipzig, Germany, DE)

MS21-P1 HRXRD analysis of bonded Si / Si interface Z. Balogh-Michels (Center of X-Ray Analytics, Empa, Swiss Federal Laboratories for

Materials Science and Technology, 8600 Dübendorf, Switzerland, CH)

MS21-P2 Synthesis, structures and luminescence properties of two gallium(III)complexes containing 5,7dimethyl-8-hydroxyquinoline.

O.T. Alexander (Department of Chemistry, University of the Free State, PO Box339, Bloemfontein, South Africa., ZA)

MS21-P3 Phase transitions of silicon under dynamic and non-hydrostaticconditions

E.-R. Carl (Institute of Earth and Environmental Sciences - Geology, DE)

MS21-P4 On the stacking disorder of an organic acid C. Czech (Goethe-University, Institute of Inorganic and Analytical Chemistry, Max-

von-Laue-Straße 7, 60438 Frankfurt am Main, Germany, DE)

MS21-P5 Neutron diffraction study of the deformation behavior of Mg-alloy-basedcomposites

G. Farkas (Nuclear Physics Institute, ASCR, v. v. i., CZ)

MS21-P6 Comprehensive Analysis of Disorder in NaLaF4, an Efficient Up-Conversion Phosphor

R. Frison (Deparment of Chemistry, University of Zurich, CH-8057 Zurich, CH)

MS21-P7 Unraveling Two-Dimensional Polymerization Propagation from DiffuseScattering

G. Hofer (Laboratory of Polymer Chemistry, ETH Zurich, CH-8093 Zurich,Switzerland, AT)

MS21-P8 Order change and phase’s redistribution in single crystal of Ni-basedsuperalloy during hard cyclic viscoplastic deformation

L. Kommel (Tallinn University of Technology, Department of Materials Engineering,19086 Tallinn, Estonia, EE)

MS21-P9 Relation between photoluminescence properties and cristalline structureof III-V semiconductor alloys grown by MOVPE

T. Prutskij (Instituto de Ciencias, Benemerita Universidad Autonoma de Puebla,Puebla, Mexico, MX)

MS21-P10 Crystallographic Investigation of Photo-Excited States in MolecularCrystals

N. Roth (Center for materials crystallography, Department of chemistry, Aarhusuniversity, Denmark, DK)

MS21-P11 Structural disorder in a magnetic pyrochlore oxide R. Sibille (Laboratory for Scientific Developments and Novel Materials, Paul

Scherrer Institut, 5232 Villigen, Switzerland, CH)

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MS21-P12 Hysteresis in the solid-state phase transition in DL-Norvaline J. Xu (Department of Chemistry, University of Zurich, Switzerland, CH)

MS21-P13 Determination of the crystal structure, composition and water uptake ofthe mixed ionic-electronic conductor La5.4W1-xRexO12-δ (0 ≤ x ≤ 0.2)

A. Fantin (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, D-14109 Berlin, Germany, Berlin, DE)

MS21-P14 Nanoscale order in the frustrated mixed conductor La5.6WO12-δ T. Scherb (Helmholtz-Zentrum Berlin (HZB), Berlin, DE)

MS23-P1 Vitamin C Revisited N.T. Johnson (Department of Chemistry, Newcastle University, Newcastle Upon

Tyne, UK, UK)

MS23-P2 Charge Density Study of Distorting Tetrahedral and Octahedral Cu (II)Complexes

A. Wang (RWTH Aachen, Landoltweg 1, 52056 Aachen, CN)

MS29-P1 Molecular Structure, FT-IR and UV-Vis Spectra, NBO, NPA and FukuiFunction Analysis of(E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Z. Demircioglu (Ondokuz Mayis University, Turkey, TR)

MS29-P2 Spontaneous reduction of polydispersity and self-healing colloidalcrystals

U. Gasser (Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut,Villigen, CH)

MS29-P3 Theoretical insights into the Rh···Rh interactions F.G. Groenewald (University of the Free State, ZA)

MS29-P4 The Crystalline Sponge Method for the Unambiguous StructuralDetermination of Non-Crystalline Compounds: Reproducibility, Reliabilityand Versatility.

L.M. Hayes (Department of Chemistry, University College London, UK)

MS29-P5 Inner and outer electrical field and dipole moment of a polar molecularcrystal

R. Hesterberg (University of Bern, Department of Chemistry and Biochemistry,Freiestrasse 3, 3012 Bern, Switzerland, CH)

MS29-P6 Molecular interactions in crystal packing of dipeptide gels A. Holzheu (University of Fribourg, Department of Chemistry, Chemin du Musée 9,

1700 Fribourg, Switzerland, CH)

MS29-P7 Crystal structure of the 1D coordination polymer[Fe(ebtz)2(CH3CN)2](BF4)2·2CH3CN

M. Ksiazek (Institute of Physics, University of Silesia, Katowice, PL)

MS29-P8 Quantitative estimate of cohesion forces M. Kaźmierczak (Adam Mickiewicz University in Poznan, PL)

MS29-P9 Force field prediction of a reversal transition in molecular crystals K. Brahimi (Department of Chemistry and Biochemistry, University of Berne, CH)

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MS29-P10 Halogen-halogen, halogen-oxygen, and dipolar interactions in a series ofRe(I)(CO)3 complexes with halogen-substituted nitrogen-donor ligands

R. Kia (Chemistry Department, Sharif University of Technology, Tehran,11155-3516, Iran, IR)

MS29-P11 Insights into solution and solid-state coordinative properties oftantalum(V) and niobium(V) metal centres.

R. Koen (Department of Chemistry, University of the Free State, Bloemfontein,9300, South Africa, ZA)

MS29-P12 Temperature structural studies of spin crossover 1D coordinationpolymer [Fe(4-amino-1,2,4-triazole)3]SO4

J. Kusz (Institute of Physics, University of Silesia, ul. Uniwersytecka 4, 40-007Katowice, Poland, PL)

MS29-P13 Atom interaction propensities between atom types in crystal packingsassessed by Hirshfeld surface analysis. The best partners and behaviorsof several chemical functions, including oxygen , hydrogen, halogens andwater are investigated.

C.J. Jelsch (CNRS, Lorraine University. France, FR)

MS29-P14 π–π Stacking motifs indialkylbis{5-[(E)-2-aryldiazen-1-yl]-2-hydroxybenzoato}tin(IV)complexes

A. Linden (Department of Chemistry, University of Zurich, Winterthurerstrasse 190,CH-8057 Zurich, Switzerland, CH)

MS29-P15 Large supramolecular assemblies of a bowl-shaped host C.L. Oliver (Department of Chemistry, University of Cape Town, ZA)

MS29-P16 Changes of LLT1, a ligand for human NKR-P1, with varied glycosylationand crystallization conditions

T. Skálová (Institute of Biotechnology, Academy of Sciences of the Czech Republic,v.v.i., Prumyslová 595, 252 50 Vestec, Czech Republic, CZ)

MS29-P17 A Three-Pronged Approach to Strong Halogen Bonds – Crystallographic,Solution and Computational Study of N-Halosuccinimide-PyridineComplexes

V. Stilinovíc (Department of Chemistry, Faculty of Science, University of Zagreb,HR)

MS29-P18 β-diketones and their derivatives in Rh(I) dicarbonyl and phosphinecomplexes

G.J. Venter (University of the Free State, PO Box 339, Bloemfontein 9300, SouthAfrica, ZA)

MS29-P19 Luminescence study of anthracene derivatives and their complexes withsilver

N. Voutier (Department of Chemistry, University of Fribourg, Chemin du musée 9,CH-1700 Fribourg, Switzerland, CH)

MS30-P1 Towards an Understanding of Hydrate Formation A. Bajpai (Department of Chemical and Environmental Sciences, University of

Limerick, Limerick, Republic of Ireland, IE)

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MS30-P2 Theoretical and Experimental Investigation of(E)-2-([3,4-dimethylphenyl)imino]methyl)-3-methoxyphenol

O. Büyükgüngör (Department of Physics, Faculty of Arts and Sciences, OndokuzMayis University, Samsun, Turkey, TR)

MS30-P3 Charge density analysis of intermolecular interactions in the crystalstructures of two molecular complexes of p-hydroxybenzoic acid

M. Kubicki (Faculty of Chemistry, Adam Mickiewicz University, Poznan, Poland, PL)

MS30-P4 Gemfibrozil chain conformation and crystal packing requirements C.H. Schwalbe (School of Life & Health Sciences, Aston University, Birmingham B4

7ET, U.K., UK)

MS30-P5 Comparison of hydrates of 4,6-diaminopyrimidine with selecteddicarboxylic acids (oxalic, malonic, succinic, glutaric and adipic)

J. Fábry (Institute of Physics, Academy of Sciences of the Czech Republic, NaSlovance 2, 182 21 Praha 8, Czech Republic, CZ)

MS30-P6 Crystal Engineering: From Form to Function M. Zaworotko (University of Limerick, Limerick, IE)

MS33-P1 Syntheses and crystal structures of transition-metal bromide complexeswith pyridine-type ligands: [MBr2(3-cypy)4] and [MBr2(3-cypy)2]n

M. Heine (Goethe-Universität Frankfurt am Main, Institut für Anorganische undAnalytische Chemie, Max-von-Laue-Straße 7, 60438 Frankfurt am Main, Germany,DE)

MS33-P2 Crystal structure determination of two novel1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine and -thiadiazole derivatives byXRPD method

F.B. Kaynak (Hacettepe University, Faculty of Engineering, Department of PhysicsEngineering, Beytepe, 06800, Ankara, TURKEY, TR)

MS33-P3 New polynuclear Re-M cyanide complexes (M = Cu, Ag) M.K. Krawczyk (Faculty of Chemistry University of Wroclaw, F. Joliot-Curie 14 St.,

50-383 Wroclaw, Poland, PL)

MS33-P4 Disappearing Superstructure in Crystals of Pentaphosphaferrocene-Based Supramolecules

E.V. Peresypkina (Institute of Inorganic Chemistry, University of Regensburg,Germany, DE)

MS33-P5 Zn(II) and Cu(II) coordination polymers based on anthracene ligands:Luminescence and antimicrobial properties

S.I. Vasylevskyi (Department of Chemistry, University of Fribourg, Chemin duMusée 9, 1700 Fribourg, Switzerland, CH)

MS33-P6 Giant Pentaphosphaferrocene-Based Supramolecules as MolecularContainers

A.V. Virovets (Institute of Inorganic Chemistry, University of Regensburg,Germany, DE)

MS33-P7 Small Angle Neutron Diffraction on the Vortex Lattice of Type IISuperconductors

J.L. Gavilano (SwissFEL Photonic Group, Paul Scherrer Institut, Villigen PSI,Switzerland, CH)

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MS34-P1 Crystallization in situ, structural investigation, physicochemicalproperties of azetidine cocrystals with water

G. Cichowicz (Czochralski Laboratory of Advanced Crystal Engineering, Faculty ofChemistry, University of Warsaw, Zwirki i Wigury 101, 02-093 Warsaw, Poland, PL)

MS34-P2 Mixed Metal Multinuclear Cr(III) Cage Compounds and CoordinationPolymers Based on Unsubstituted Phenolate: Design, Synthesis,Mechanism, and Properties.

A. Crochet (University of Fribourg, Fribourg, CH)

MS34-P3 Fabrication of New MOFs via Rational Design of the Organic BuildingBlock

R. Dey (Centre for Supramolecular Chemistry Research, Department of Chemistry,University of Capetown,7700 Rondebosch, South Africa, ZA)

MS34-P4 Ferrocene derivatives as potential mechanophores for stimuli-responsivematerials

M. Di Giannantonio (Departement of Chemistry, University of Fribourg, Chemin duMusée 9, CH-1700 Fribourg, Switzerland, CH)

MS34-P5 Multitopic precursors for oxide materials’ synthesis. A. Finelli (Department of Chemistry, University of Fribourg, Chemin du Musée 9,

1700 Fribourg., CH)

MS34-P6 Co-crystals of 5,6-Dimethyl-2-thiouracil: further proof of the robustnessof the ADA−DAD N—H···O/N—H···N/N—H···S-synthon

W.M. Hützler (Institute of Organic Chemistry and Chemical Biology, Goethe-University Frankfurt am Main, Germany, DE)

MS34-P7 New easily-synthesisable and modifiable organic materials forapplications in luminescent devices

S.E. Kutyla (Biological and Chemical Research Centre, Department of Chemistry,University of Warsaw, Zwirki i Wigury 101, 02-089 Warsaw, Poland, PL)

MS34-P8 4,2':6',4'' and 3,2':6',3''-terpyridine Ligands – Coordination polymers withdiscrete, up to 3-dimensional assemblies

Y.M. Klein (University of Basel, CH)

MS34-P9 Self-organization of para-sulfonatocalix[n]arenes and selected aromaticamines in heteromolecular crystals: structural studies

B. Lésniewska (Institute of Physical Chemistry PAS, Kasprzaka 44/52, PL-01-224Warszawa, Poland, PL)

MS34-P10 pH-Dependant crystalline forms of pyridoxal – a comparativecrystallographic and theoretical study

P.H. Marek (Warsaw University of Technology, Faculty of Chemistry, Noakowskiego3, 00-664 Warsaw, Poland, PL)

MS34-P11 Structural and spectroscopic investigations of cyclobutylamine andcyclobutylamine hydrates

K. Pruszkowska (Czochralski Laboratory of Advanced Crystal Engineering, Facultyof Chemistry, University of Warsaw, Zwirki i Wigury 101, 02-093 Warsaw, Poland,PL)

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MS34-P12 Using matched-molecular structures in the Cambridge StructuralDatabase for crystal engineering

A. Reilly (The Cambridge Crystallographic Data Centre, Cambridge, UK)

MS34-P13 Rational engineering of protein surfaces to improve crystallization whilepreserving solubility

S. Singh (Biological Sciences, Columbia University in the city of New York, US)

MS34-P14 3-pyrroline hydrates: in situ crystallization and structural investigations P. Rzepinski (Czochralski Laboratory of Advanced Crystal Engineering, Faculty of

Chemistry, University of Warsaw, Zwirki i Wigury 101, 02-093 Warsaw, Poland, PL)

MS34-P15 Separation of alcohol isomers by Host-Guest Chemistry N. Sykes (University of Cape Town, ZA)

MS34-P16 Structural chemistry of piperidine hydrates P. Socha (Czochralski Laboratory of Advanced Crystal Engineering, Faculty of

Chemistry, University of Warsaw, Zwirki i Wigury 101, 02-093 Warsaw, Poland, PL)

MS34-P17 Selective Encapsulation of Neutral Molecules by endo-FunctionalizedMolecular Tubes

A. Valkonen (University of Jyväskylä, Department of Chemistry, P.O. Box 35,FI-40014, Jyväskylä, Finland, FI)

MS34-P18 Coordination Frameworks ofTetrakis[meso-(3,5-biscarboxyphenyl)]-Metalloprphyrins with PolynuclearMetallic Nodes

I. Goldberg (School of Chemistry, Tel Aviv University, IL)

MS35-P1 Martensitic solid-to-solid transitions in amino acid crystals: what insightcan simulations bring to the table?

H.M. Cuppen (Institute for Molecules and Materials, Radboud University, NL)

MS35-P2 Single Crystal Structures and Spectroscopic Analysis in Metal ComplexDynamics

A. Roodt (University of the Free State, Bloemfontein, ZA)

MS35-P3 What happens when thermal motion is frozen? A case study of polymorphstabilities for Gallic Acid Monohydrate

I. Sovago (University of Copenhagen, Chemistry Department, DK)

MS36-P1 Solvent-free solid-state synthesis of lanthanide complexes monitored byin-situ XRPD

L. Guenee (Laboratory of crystallography, DQMP, University of Geneva,Switzerland, CH)

MS36-P2 Dynamic temperature-rate dependent in-situ dehydration of cavansite(Ca(VO)(Si4O10)•4H2O)

M. Fisch (Institute of Geological Sciences, University of Bern, 3012 Bern,Switzerland, CH)

MS36-P3 Red-light activated photoCORMs of Mn(I) species bearing symmetricsubstituted 2,2'-azopyridines.

E. Kottelat (University of Fribourg, Chemistry Department, CH)

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MS36-P4 Focusing-optics laser assembly for modern photocrystallography:technical design and performance

R. Kamínski (Biological and Chemical Research Centre, Department of Chemistry,University of Warsaw, Zwirki i Wigury 101, 02-089 Warsaw, Poland, PL)

MS36-P5 Revisiting the structure and synthesis of technetium heptoxide D. Mast (Department of Chemistry, University of Nevada, Las Vegas, Las Vegas NV

89154, USA, US)

MS36-P6 Mechanisms of mechanochemical salt formation by in situ real time X-raypowder diffraction.

A.A. Michalchuk (EPSRC Centre for Continuous Manufacturing and Crystallisation,CA)

MS36-P7 Spontaneity of heterogeneous (solid/gas) chemical reactions: Theoreticalstudy of dimensionality changes induced by ammonia in zinc phosphates

F.J. Rey-Garcia (Department of Physical and Analytical Chemistry, University ofOviedo - CINN, 33006 Oviedo, Spain., ES)

MS36-P8 Synthesis of New Functional, Catalytic Materials by ThermalDecomposition of Ag(I)/Yb(III) Bimetallic Coordination Networks

K.-N. Truong (Institute of Inorganic Chemistry, Working group for Crystallographyand Structural Chemistry, RWTH Aachen University, Aachen, Germany, DE)

MS36-P9 Controlled Stepwise Synthesis of a Cu MOF:From Magnesium Precursor to Mesoporous Material

Q. Guo (Institute of Inorganic Chemistry, RWTH Aachen University, Aachen,Germany, CN)

MS37-P1 Metal-Hydride Organic Frameworks (HOF)-new solids for gas adsorptionand separation

S. Burazer (Division for Materials Physics, Ruder Boškovic Institute, Bijenicka c. 54,10000 Zagreb, Croatia, HR)

MS37-P2 New high-symmetry layered cocrystal of tetranuclear zinc benzoate É. Kováts (Institute for Solid State Physics and Optics, Wigner Research Centre for

Physics, Hungarian Academy of Sciences, H-1525 Budapest, P.O.Box 49, Hungary,HU)

MS37-P3 Alternatives to “co-crystal – salt” transitions in glycine co-crystals at lowtemperature and high pressure: two new examples as a follow-up to aglycine – glutaric acid study

E.A. Losev (Institute of Solid State Chemistry and Mechanochemistry SB RAS,Kutateladze 18, Novosibirsk, 630128, Russia, RU)

MS37-P4 Synthesis, Structures and Luminescence Properties of Metal-OrganicFrameworks Based on Lithium- Lanthanide and Terephthalate

M.S.M. Abdelbaky (Departamentos de Química Física y Analítica y QuímicaOrgánica e Inorgánica, Universidad de Oviedo-CINN, 33006 Oviedo, Spain., ES)

MS37-P5 Testing soft donor-acceptor intermolecular interactions with highpressure.

F. Montisci (Departement für Chemie und Biochemie, Universität Bern, CH)

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MS37-P6 Ab initio crystal structure determination, thermal behaviour, andmagnetic characterization of a new nickel coordination polymer based oncarboxyethylphosphonic acid and 4,4'-bipyridine.

R. Mendoza-Meroño (Departments of Physical-Analytical Chemistry and Organic-Inorganic Chemistry, University of Oviedo-CINN, 33006 Oviedo, Spain, ES)

MS37-P7 Structure-versus-luminescence Reversibility and Solvent AdsorptionProperties of a 3D Porous Supramolecular Metal–organic FrameworksStudied by Synchrotron X-ray Powder Diffraction

H.-S. Sheu (National synchrotron radiation research center, Hsin-chu, Taiwan., TW)

MS37-P8 Magnesium Imidazolate – a First Porous Zeolitic Imidazolate Frameworkwith Alkali and Alkaline Earth Metals

D.A. Safin (Institute of Condensed Matter and Nanosciences, Universite catholiquede Louvain, Place L. Pasteur 1, 1348 Louvain-la-Neuve, Belgium, BE)

MS37-P9 High-Pressure Guest Included Phase Transitions, Amorphisation andNegative Linear Compressibility on a Porous Copper-Based Metal OrganicFramework

C.J. McMonagle (EaStCHEM , The Centre for Science at Extreme Conditions,University of Edinburgh, Edinburgh, EH9 3JJ, UK, UK)

MS37-P10 Crystal structures of novel polydentate N,O-ligands S. Todorova (Institute of Organic Chemistry with Centre of Phytochemistry,

Bulgarian Academy of Sciences, Sofia, BG)

MS37-P11 Symmetry in MOF synthesis: A new network topology from aheterotritopic linker

P. Urban (Department of Chemistry, University of California, Berkeley, Berkeley,California 94720, United States, US)

MS37-P12 Reticular Synthesis and Structural Trends of Novel Cd(II) CoordinationPolymers Based on N-donor Bridging Ligand

M. Zahedi (Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg1, 52074 Aachen, Germany, DE)

MS37-P13 A Flexible Interpenetrated pcu Coordination Network Formed by MixedLigands

M. Shivanna (Mr. Mohana Shivanna, Doctor of philosophy, crystal engineeringresrach group at University of Limerick, Ireland, IE)

MS39-P1 Time-Resolved Crystallography from femtoseconds to microseconds atthe laser driven X-ray plasma source in ELI beamline

B. Angelov (Institute of Physics, ELI Beamlines, Academy of Sciences of the CzechRepublic, Na Slovance 1999/2, CZ-18221 Prague, Czech Republic, CZ)

MS39-P2 Time-resolved Local Dynamics Measurement of Supersaturated Solutionby Diffracted X-ray Tracking

Y. Matsushita (The University of Tokyo, Graduate School of Frontier Sciences,Kashiwa, Japan, JP)

MS39-P3 From Micromolecules’ to Macromolecules’ Structural DynamicsProperties: Ultrafast Chiroscopy with Synchrotron and Free ElectronLaser Radiation

S.A. Techert (DESY, DE)

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MS40-P1 3D energy dispersive detector (pnCCD) for ultra-hard x-rays Lauediffraction: In situ analysis of lattice deformation in polycrystallineCopper

A. Abboud (Department of Physics, University of Siegen, Siegen, Germany, DE)

MS42-P1 Neutron diffraction on methane and hydrogen hydrates under highpressure

U. Ranieri (Ecole Polytech Fed Lausanne, Inst Cond Matter Phys, EPSL, CH-1015Lausanne, Switzerland, CH)

MS42-P2 FALCON - A Laue diffractometer for ambient and non-ambient neutronstructural analysis

M. Tovar (Helmholtz-Zentrum Berlin für Materialien und Energie, DE)

MS42-P3 News from the Swiss Spallation Neutron Source SINQ: Diffraction at Non-Ambient Conditions

C. Rüegg (Department of Quantum Matter Physics, University of Geneva, CH)

MS43-P1 Advances in the X-ray Rotation-Tilt Technique J. Bauch (TU Dresden, Institut für Werkstoffwissenschaft, DE)

MS43-P2 Investigation of thermal stability of Cu/W multilayers by in-situ x-raydiffraction

C. Cancellieri (Empa, Swiss Federal Laboratories for Materials Science andTechnology, Überlandstrasse 129, Dübendorf CH-8600, Switzerland, CH)

MS43-P3 An Add-on Device for Automated In Situ Screening A. Criswell (Rigaku Oxford Diffraction, Houston, US)

MS43-P4 Enol-imine/keto-amine tautomerism of(E)-4-[(2-hydroxybenzylidene)amino]phenyl benzenesulfonate

M. Dinçer (Department of Physics, Faculty of Arts and Sciences, Ondokuz MayisUniversity, 55139, Samsun, Turkey, TR)

MS43-P5 Thermal Polymorphism and Decomposition of M(BH4)2 (M= Sr, Ba andEu) studied by in situ XRPD, FTIR and DFT Calculations

E. Didelot (Laboratoire de Cristallographie, Université de Geneve, CH)

MS43-P6 The Application of Silver X-ray’s in Single Crystal Diffraction A. Griffin (Rigaku Oxford Diffraction, Oxford, UK)

MS43-P7 Solid-state reactivity explored in situ by synchrotron radiation on singlecrystals of SrFeO(2.5 )during electrochemical oxygen intercalation

A. Maity (Institut Charles Gerhardt, UMR 5253, Université de Montpellier, 34095Montpellier, FR, FR)

MS43-P8 Synchrotron Experiments in Large Volume Presses at High Pressure andHigh Temperature at different Spinells

C. Lathe (GFZ German Research Centre for Geosciences, Telegrafenberg, 14473Potsdam, Germany, DE)

MS43-P9 New Facility for Long Duration Experiments at Diamond Light Source C.A. Murray (Diamond Light Source, Harwell Science and Innovation Campus,

Didcot, OX11 0DE, UK, UK)

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MS43-P10 Characterization of amorphous high-surface area magnesium carbonate(Upsalite) using laboratory diffractometer

O. Narygina (PANalytical B.V., Almelo, The Netherlands, NL)

MS43-P11 Formation and high-temperature stability of metastable(Cr,Zr)2O3/(Zr,Cr)O2 nanocomposites

D. Rafaja (Technische Universität Bergakademie Freiberg, Institute of MaterialsScience, Germany, DE)

MS43-P12 Structural response of melt-spun poly(3-hydroxybutyrate) fibers to heatand stress investigated by wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS)

F.A. Reifler (Empa, Swiss Federal Laboratories for Materials Science andTechnology, Center for X-ray Analytics, Überlandstrasse 129, 8600 Dübendorf,Switzerland, CH)

MS43-P13 HEIMDAL@ESS – Going beyond a classical neutron powder diffractometer J. Schefer (Laboratory for Neutron Scattering and Imaging (LNS), Paul Scherrer

Institut, Villigen PSI, Switzerland, CH)

MS43-P14 STOE InSitu HT2 – a new in-situ reaction chamber in Debye-Scherrergeometry

T. Hartmann (Stoe & Cie GmbH, Hilpertstr. 10, D-64295 Darmstadt, Germany, DE)

MS43-P15 Comparative analysis of ex-situ and in-operando X-ray diffractionexperiments for lithium insertion materials

S. Schmid (The University of Sydney, Sydney, AU)

MS43-P16 PHOENIX: a tender energy beamline for in-situ X-ray studies C.N. Borca (Paul Scherrer Institut, CH)

MS45-P1 Current Status of Microfocus X-ray Sources for Chemical and BiologicalCrystallography

J. Graf (Incoatec GmbH, DE)

MS45-P2 2D spherical-polar visualization of data completeness using equal-volumeunits of reciprocal space

J. Foadi (Diamond Light Source Ltd, Oxfordshire, UK, UK)

MS45-P3 Advances in Data Quality in Area Detector Diffraction Experiments. M. Meyer (R&D CSG group, Rigaku Oxford Diffraction (Poland) Sp. z o. o., Ul.

Szarskiego 3, PL-54-609 Wrocław, Poland, Wroclaw, PL)

MS45-P4 On the application of leverage analysis to parameter precision using areadetector strategies

P. Parois (University of Oxford, Chemistry research laboratory, 12 Mansfield road,Oxford, UK, UK)

MS45-P5 XtaLAB Synergy: Fast, Precise, Intelligent. F.J. White (Rigaku Oxford Diffraction, Sevenoaks, UK, UK)

MS47-P1 Modern web technologies as tools in teaching crystallographic grouptheory

Z. Štefaníc (Ruđer Bošković Institute, Bijenička 54, 10000 Zagreb, Croatia, HR)

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MS47-P2 Crystallography through children’s literature: The Curious Monster bookseries.

L. Roces (University of Oviedo - FUO - CINN, Oviedo, ES)

MS49-P1 Growing single crystals using thermal recrystallization P.P. Nievergelt (Department of Chemistry, University of Zurich, Switzerland, CH)

MS50-P1 Franciscan Brixy, the first Laue's follower in Croatia S. Popovi´c (Croatian Academy of Sciences and Arts, Zagreb, Croatia, HR)

Other Session, Sydney19:00 - 20:30 The Bertaut Prize Ceremony and Science Slam

19:00 - 19:45 Science Slam

19:45 - 20:00 Introduction to the Berthaut-Prize U. Heinemann (Max Delbrück Center for Molecular Medicine, Berlin, DE)

20:00 - 20:30 Solving problems leads to solving crystal structures L. Reinhard (Karolinska Institute, Stockholm, SE)

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Wednesday, 31 August 2016

Poster Session, Poster Area08:00 - 18:30 Poster Exhibition

Keynote Lecture, Sydney08:30 - 09:30 Keynote Lecture Jan Pieter Abrahams

ChairsChair: B. Spingler (Department of Chemistry, University of Zurich, Switzerland, CH)

08:30 - 09:30 Electron nanodiffraction for structural biology J.P. Abrahams (Biozentrum University of Basel, Basel, CH)

Keynote Lecture, Singapore08:30 - 09:30 Keynote Lecture Simon Parsons

ChairsChair: A. Linden (Department of Chemistry, University of Zurich,Winterthurerstrasse 190, CH-8057 Zurich, Switzerland, CH)

08:30 - 09:30 Understanding the diving forces of phase transitions in molecules S. Parsons (University of Edinburgh, Edinburgh, UK)

Focus Area 4 (SIG 7, 13), Microsymposia, Sydney10:00 - 12:00 MS 38 Nanomaterials & graphene

ChairsChair: M. Woerle (ETH, Zürich, CH)Chair: A. Gil-Mestres (University of Lisbon, Lisbon, PT)

10:00 - 10:30 MS38-O1 Shape, Chemical and Crystalline Structure of Nanocrystals and theirImpact on the Supercrystal Structure of Colloidal Superlattices

R.T. Lechner (Institut fuer Physik, Montanuniversitaet Leoben, Franz-Josef-Strasse18, A-8700 Leoben, Austria, AT)

10:30 - 11:00 MS38-O2 Layered and 2D materials: electronic properties and structuralinstabilities from first principles

P. Ordejón (Institut Català de Nanociència i Nanotecnologia - ICN2, The BarcelonaInstitute of Science and Technology and CSIC, Campus de la UAB, 08193Bellaterra, Barcelona (Spain), ES)

11:00 - 11:20 MS38-O3 Preferred orientation of Li+ diffusion in nano-LiMnPO4 N.H. Kwon (University of Fribourg, Chemistry department, Chemin du Musée 9 ,

CH-1700 Fribourg, Switzerland, CH)

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11:20 - 11:40 MS38-O4 X-ray studies on polymers and composites: the combination of 2D WAXS,SAXS and X-ray imaging techniques

A. Neels (Center for X-ray Analytics, Empa, Dübendorf, CH, CH)

11:40 - 12:00 MS38-O5 Nano- x-ray fluorescence of individual GaAs/InGaAs/GaAs core-shellnanowires grown by molecular beam epitaxy on silicon (111)

A. Al Hassan (Naturwissenschaftlich- Technische Fakultät der Universität Siegen,57068 Siegen, Germany, DE)

Focus Area 1 (SIG 1), Microsymposia, Singapore10:00 - 12:00 MS 11 Hybrid approaches and validation (X-ray and

electron microscopy)

ChairsChair: F. Rey (Pasteur Institute, FR)Chair: M. Botte (leadXpro AG, Villingen CH, Basel, CH)

10:00 - 10:30 MS11-O1 How reliable are atomic models based on cryo-EM reconstructions?Improvements in model fitting and validation.

P. Neumann (Department of Molecular Structural Biology, Institute for Microbiology& Genetics GZMB, Georg-August-Universität Göttingen, Justus-von-Liebig-Weg 11,37077 Göttingen, Germany, Göttingen, DE)

10:30 - 11:00 MS11-O2 Cholesteryl esters are a new class of ligands for lipid antigenpresentation by CD1c proteins

I. Tews (Centre for Biological Sciences, Institute for Life Sciences B85, University ofSouthampton, Southampton SO17 1BJ, UK, UK)

11:00 - 11:20 MS11-O3 Structure of the full-length VEGFR-1 extracellular domain in complex withVEGF-A

S. Markovic-Mueller (Paul Scherrer Institute, Laboratory of Biomolecular Research,5232 Villigen PSI, Switzerland, CH)

11:20 - 11:40 MS11-O4 Protein-ligand interaction energy for crystallographic model building andvalidation

D. Beshnova (Hamburg Outstation, European Molecular Biology Laboratory, c/oDESY, Notkestrasse 85, Hamburg, 22607, Germany, DE)

11:40 - 12:00 MS11-O5 DipSpace and DipCheck: A Distance Geometry-Based Description ofProtein Main-Chain Conformation

J. Pereira (EMBL Hamburg, DE)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Darwin10:00 - 12:00 MS 21 Structural disorder and materials’ properties at

ambient and non-ambient conditions

ChairsChair: D. Chernyshov (Swiss-Norwegian BeamLines at the European SynchrotronRadiation Facility, Grenoble, FR)Chair: G. Vaughan (European Synchrotron Radiation Facility, Grenoble, FR)

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10:00 - 10:30 MS21-O1 Lattice dynamics and elastic properties from thermal diffuse scattering B. Wehinger (Laboratory for Neutron Scattering and Imaging, Paul Scherrer

Institute, Villigen, Switzerland, CH)

10:30 - 11:00 MS21-O2 3D Single Crystal Diffuse Scattering - Measurement and Interpretation H.-B. Bürgi (Department of Chemistry and Biochemistry, University of Berne,

Switzerland, Bern, CH)

11:00 - 11:20 MS21-O3 Guest – induced polymorphism and quenching of disorder in the Hofmannspin-crossover compound Fe(Pz)Pt(CN)(4) studied by in-situ powderdiffraction.

C. Besnard (Laboratoire de cristallographie, University of Geneva, Switzerland, CH)

11:20 - 11:40 MS21-O4 Structural disorder in spinel-like nanoparticles probed by total scattering A. Cervellino (Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen,

Switzerland, CH)

11:40 - 12:00 MS21-O5 Local order in cadmium cyanide. A. Simonov (Oxford University, UK)

Focus Area 1 (SIG 1), Microsymposia, Rio10:00 - 12:00 MS 5 Structural information in drug design

ChairsChair: M. Hennig (leadXpro AG, Villigen CH, Basel, CH)Chair: V. Mikol (Sanofi, Paris, FR)

10:00 - 10:30 MS5-O1 Structural elucidation of ligand binding sites in family B GPCRs and theirapplication in drug discovery

A. Jazayeri (Heptares Therapeutics Ltd, Hertfordshire, UK)

10:30 - 11:00 MS5-O2 Crystal structures of the human doublecortin C-terminal and N-terminaldomains in complex with specific antibodies

A. Ruf (Roche, Pharma Research and Early Development (pRED), Basel,Switzerland, CH)

11:00 - 11:20 MS5-O3 Combining “dry” co-crystallization with in situ diffraction to facilitateligand screening by X-ray crystallography

G. Labesse (CNRS, FR)

11:20 - 11:40 MS5-O4 Crystal structure of HDAC6: insights into molecular assembly, selectiveinhibition and microtubule deacetylation

H. Gut (Friedrich Miescher Institute for Biomedical Research, Maulbeerstrasse 66,4058 Basel, Switzerland, CH)

11:40 - 12:00 MS5-O5 Probing nucleotide-induced conformational changes and interactionstudies of the GTPase EngA

C.S. Tomé (Institut de Biologie Structurale, CEA/CNRS/UGA, Grenoble, France, FR)

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General Microsymposia, Microsymposia, Osaka10:00 - 12:00 MS 48 Crystallography in art and cultural heritage

ChairsChair: A. Rafalska-Lasocha (Faculty of Chemistry Jagiellonian University, Krakow,PL)Chair: H. Stoeckli-Evans (University of Neuchâtel, Neuchâtel, CH)

10:00 - 10:30 MS48-O1 MAKING GOLD: Recent Developments and New Perspectives A. Zürn (Artist Researcher based in Biel/Bienne, Switzerland, CH)

10:30 - 11:00 MS48-O2 Micro-XRPD, XRPD tomography and MA-XRPD: three related methods tobetter understand structural alterations in cultural heritage materials

K.H. Janssens (University of Antwerp, Department of Chemistry, BE)

11:00 - 11:20 MS48-O3 Crystallographic interpretation of mineral decompositions via Rietveldrefinement strategy for clustering ancient ceramics

M. Emami (Department of conservation and archaeology, Art University of Isfahan,Isfahan, Iran, DE)

11:20 - 11:50 MS48-O4 Provenancing of clay-based pigments in paints using quantitative X-raymicro-diffraction analysis

P. Bezdička (Institute of Inorganic Chemistry of the CAS, v.v.i., ALMA Laboratory,CZ-25068 Husinec - Rez, CZ)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Samarkand10:00 - 12:00 MS 46 Computational tools for theoretical chemistry in

crystallography

ChairsChair: M. Winn (Science and Technology Facilities Council, Swindon, UK)Chair: M. Lutz (Utrecht University, Utrecht, NL)

10:00 - 10:30 MS46-O1 Recent Advancements in the Development of X-ray Constrained WaveFunction Strategies

A. Genoni (CNRS & Université de Lorraine, Lorraine, FR)

10:30 - 11:00 MS46-O2 Synergistic 'Substrate Activation' and 'Oxygen Activation' in SalicylateDioxygenase from QM/MM Simulations

J. Kästner (University of Stuttgart, Institute for Theoretical Chemistry, Portugal, PT)

11:00 - 11:20 MS46-O3 Topological collections and knowledge bases for applications in crystalengineering of coordination compounds

E.V. Alexandrov (Samara Center for Theoretical Materials Science, Samara StateAerospace University named after academician S.P. Korolyev (National ResearchUniversity), Moskovskoye Shosse 34, Samara 443086, Russia, RU)

11:20 - 11:40 MS46-O4 Harnessing the power of the Cambridge Structural Database in your ownway: the CSD Python API

A. Maloney (The Cambridge Crystallographic Data Centre, Cambridge, UK)

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11:40 - 12:00 MS46-O5 An Enhanced Hirshfeld Test - Validating Atomic Vibrations in CrystalStructures

J. Luebben (Heinrich-Heine-University Duesseldorf, Germany, DE)

Focus Area 2 (SIG 5, 11, 12), Other Session, Sydney12:00 - 13:00 SIG 11 Meeting

Other Session, Rio12:00 - 14:00 General Assembly SGK/SSCr

Other Session, Osaka12:00 - 13:00 GIG 1 Meeting

Other Session, Samarkand12:00 - 14:00 ECA Council 2 Meeting

Focus Area 4 (SIG 7, 13), Other Session, Singapore13:00 - 14:00 SIG 13 Meeting


13:00 - 13:30 Tutorial Session “MrBUMP” D.J. Rigden (University of Liverpool, United Kingdom, UK)

13:30 - 14:00 Tutorial Session “AMPLE” D.J. Rigden (University of Liverpool, United Kingdom, UK)

Focus Area 3 (SIG 2, 3, 4), Other Session, Osaka13:00 - 14:00 SIG 2 Meeting

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Focus Area 1 (SIG 1), Microsymposia, Sydney14:00 - 16:00 MS 6 Molecular machines and big complexes

ChairsChair: M. Coll (Molecular Biology Institute of Barcelona (IBMB), Barcelona SciencePark c/ Baldiri, Barcelona, ES)Chair: C. Müller (European Molecular Biology Laboratory (EMBL), Heidelberg, DE)

14:00 - 14:30 MS6-O1 Fuzzy Sarcomeric Z-disk Complex: α-Actinin-FATZ K. Djinovic-Carugo (Department of Structural and Computational Biology, Max F.

Perutz Laboratories, University of Vienna, AT)

14:30 - 15:00 MS6-O2 Macromolecular machines in genome maintenance T.H. Nicolas (Friedrich Miescher Institute for Biomedical Research Maulbeerstrasse

66 4058 Basel Switzerland, CH)

15:00 - 15:20 MS6-O3 The Architecture of Fully Reducing Polyketide Synthases D.A. Herbst (Department Biozentrum, University of Basel, Klingelbergstrasse

50/70, 4056 Basel, Switzerland, CH)

15:20 - 15:40 MS6-O4 Crystal structure of the 239 kDa nuclear export complex CRM1 - RanGTP -Snurportin1 - Nup214 - MBP

R. Ficner (Department of Molecular Structural Biology, Institute for Microbiologyand Genetics, GZMB, Georg-August-University Göttingen, Justus-von-Liebig-Weg11, Göttingen, 37077, Germany, DE)

15:40 - 16:00 MS6-O5 Cooperative Motion Analysis of group II chaperonins at single moleculelevel using nanocrystal and time-resolved diffraction measurement

H. Sekiguchi (Japan Synchrotron Radiation Research Institute, JP)

Focus Area 4 (SIG 7, 13), Microsymposia, Singapore14:00 - 16:00 MS 37 Molecular compounds and MOFs at ambient

conditions and under high pressure

ChairsChair: F. Fabbiani (Georg-August-Universität Göttingen, Göttingen, DE)Chair: W. Queen (École polytechnique fédérale de Lausanne, Sion, CH)

14:00 - 14:30 MS37-O1 The Effect of Pressure, Guest Uptake and Structural Flexibility on PorousFramework Materials

S. Moggach (University of Edinburgh, Scotland, UK)

14:30 - 15:00 MS37-O2 Role of pressure transmitting media in structural transformations ofmolecular crystals at high pressures

B. Zakharov (Institute of Solid State Chemistry and Mechanochemistry SB RAS,Novosibirisk, RU)

15:00 - 15:20 MS37-O3 Pressure induced chemisorption in isoreticular Metal OrganicFrameworks

P. Macchi (University of Berne, Berne, CH)

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15:20 - 15:40 MS37-O4 High-pressure effects in carbohydrate-based crystals E. Patyk (Department of Materials Chemistry, Adam Mickiewicz University,

Umultowska 89b 61-614, Poznan, Poland, PL)

15:40 - 16:00 MS37-O5 A Series of Highly Stable Isoreticular Lanthanide Metal-OrganicFrameworks with Tunable Luminescence Properties Solved by RotationElectron Diffraction and X-ray Diffraction

X. Zou (Department of Materials and Environmental Chemistry, StockholmUniversity, SE-106 91 Stockholm, Sweden, SE)

Focus Area 4 (SIG 7, 13), Microsymposia, Darwin14:00 - 16:00 MS 30 Hydrogen bonding from theory to applications

ChairsChair: L. Fábián (University of East Anglia, Norwich, UK)

14:00 - 14:30 MS30-O1 Molecular Cups and Capsules Through Hydrogen Bonding K. Rissanen (University of Jvaskyla, Jvaskyla, FI)

14:30 - 15:00 MS30-O2 Organic Hydrates: Chemistry, H-Bonding & Packing P.A. Wood (The Cambridge Crystallographic Data Centre, UK)

15:00 - 15:20 MS30-O3 Gold as a hydrogen-bond acceptor C. Esterhuysen (University of Stellenbosch, Matieland, ZA)

15:20 - 15:40 MS30-O4 Supramolecular reactivity in the solid state: Step-wise assembly ofternary cocrystals through hydrogen and halogen bonding

F. Topić (Department of Chemistry, Nanoscience Center, University of Jyväskylä,Finland, FI)

15:40 - 16:00 MS30-O5 Hydrogen-bonded cocrystals of the drug metformin: From molecularinteractions analysis to supramolecular synthesis and characterization ofMet-bis(DCA), a pharmaceutical cocrystal with enhanced anti-leukemicactivity

P. Gilli (Department of Chemical and Pharmaceutical Sciences and Centre forStructural Diffractometry, University of Ferrara, Via Borsari 46, 44121 Ferrara,Italy, IT)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Rio14:00 - 16:20 MS 14 Biomineralogical crystallography and bioinspired

inorganic materials

ChairsChair: W. Schmahl (University of Munich, Munich, DE)Chair: L. Fernandez-Diaz (Institute of Geosciences (UCM, CSIC), Madrid, ES)

14:00 - 14:30 MS14-O1 Learning from Sea Shells – Bio-Inspired Approaches Toward MesoscaleArchitectures in Functional Spinel Oxides

A.S. Schenk (Institute of Polymer Chemistry, University of Stuttgart,Pfaffenwaldring 55, 70569 Stuttgart, Germany, DE)

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14:30 - 15:00 MS14-O2 Complex biomimetic self-assembly in simple inorganic precipitationsystems

M. Kellermeier (Material Physics, BASF SE, D-67056 Ludwigshafen, Germany, DE)

15:00 - 15:20 MS14-O3 Biomimetic formation of calcite in intermixed gelatin/agarose hydrogels:Aggregate co-orientation and Mg content

X. Yin (Department für Geo- und Umweltwissenschaften, Ludwig-Maximilians-Universität, 80333 Munich, Germany, DE)

15:20 - 15:40 MS14-O4 Polar ordering of macromolecular chains in biomimetic compositematerials and natural tissues

M. Sommer (Department of Chemistry and Biochemistry, University of Bern,Freiestrasse 3, CH-3012 Bern, Switzerland, CH)

15:40 - 16:00 MS14-O5 BioMOFs: are we getting alternative carriers for improved drug storageand release?

S. Quaresma (Centro de Química Estrutural, Instituto Superior Técnico,Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisbon, Portugal, PT)

16:00 - 16:20 MS14-O6 Energy dispersive white beam diffraction: Translating photon energy intothe 3rd dimension for one-shot texture analysis

H. Lichtenegger (Institute of Physics and Materials Science, Vienna, AT)

Focus Area 3 (SIG 2, 3, 4), Microsymposia, Osaka14:00 - 16:00 MS 22 Beyond multipolar refinement

ChairsChair: A. Genoni (CNRS & Université de Lorraine, Lorraine, FR)Chair: S. Grabowsky (Universität Bremen Fachbereich, Bremen, DE)

14:00 - 14:30 MS22-O1 Quasi-harmonic Treatment of Thermal Effects on Electron Charge andMomentum Densities of Solids from Ab initio Calculations

A. Erba (Chemistry Department, University of Torino, via Giuria 5, 10125 Torino(Italy), IT)

14:30 - 15:00 MS22-O2 Probability densities in different spaces: when multipolar-atom model isjust not enough.

J.-M. Gillet (Laboratoire SPMS, UMR CNRS 8580, CentraleSupelec, Université Paris-Saclay, France, FR)

15:00 - 15:20 MS22-O3 Electron Density of a Layered Transition Metal Dichalcogenide H. Kasai (Faculty of Pure and Applied Sciences, TIMS and CiRfSE, University of

Tsukuba, JP)

15:20 - 15:40 MS22-O4 Experimental Electron Density of Low-Barrier Hydrogen Bonds inH3Co(CN)6

K. Tolborg (Center for Materials Crystallograhy, Department of Chemistry, AarhusUniversity, DK)

15:40 - 16:00 MS22-O5 Electrostatic Potential of Dynamic Charge Densities C.B. Hübschle (Laboratory of Crystallography, University of Bayreuth, DE)

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Focus Area 5 (SIG 6, 8, 9), Microsymposia, Samarkand14:00 - 16:00 MS 45 Measuring data quality

ChairsChair: P. Evans (Medicinal Research Council, Cambridge, UK)Chair: A. Urzhumtsev (Université de Lorraine, Nancy, FR)

14:00 - 14:30 MS45-O1 Processing and data quality in serial femtosecond crystallography T.A. White (Center for Free-Electron Laser Science, Deutsches Elektronen-

Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany, Hamburg, DE)

14:30 - 15:00 MS45-O2 New ways to assess the quality of single and multiple (complete andpartial) X-ray diffraction datasets

K. Diederichs (Universität Konstanz, DE)

15:00 - 15:20 MS45-O3 Empirical correction for resolution- and temperature-dependent errorscaused by factors such as thermal diffuse scattering

R. Herbst-Irmer (Institute of Inorganic Chemistry, Georg-August-UniversityGöttingen, DE)

15:20 - 15:40 MS45-O4 Background modelling in the presence of ice rings J.M. Parkhurst (Diamond Light Source, UK)

15:40 - 16:00 MS45-O5 At home accurate XRD measurements with an hybrid pixel X-raydetector: a comparison with CCD, APS-CMOS commercial detectors andtheoretical model

C. Lecomte (Université de Lorraine, FR)

Keynote Lecture, Sydney16:30 - 17:30 Keynote Lecture Makoto Fujita

ChairsChair: J. Bernstein (New York University Abu Dhabi, Abu Dhabi, AE)

16:30 - 17:30 Crystalline Sponge Method for Absolute Structure Determination M. Fujita (University of Tokyo, Tokyo, JP)

Keynote Lecture, Singapore16:30 - 17:30 Keynote Lecture Olivier Thomas

ChairsChair: U. Pietsch (University of Siegen, Department of Physics, DE)

16:30 - 17:30 Mechanical properties of nanostructures in the light of synchrotronradiation

O. Thomas (Marseille, FR)

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Keynote Lecture, Sydney17:30 - 18:30 Keynote Lecture Bob von Dreele

ChairsChair: R. Cerny (Geneva, CH)

17:30 - 18:30 Structure solution GSAS-II R. von Dreele (Argonne National Laboratory, United States, US)

Keynote Lecture, Singapore17:30 - 18:30 Keynote Lecture Petra Fromme

ChairsChair: C. Besnard (Laboratoire de cristallographie, University of Geneva,Switzerland, CH)

17:30 - 18:30 Time-resolved femtosecond crystallography opens a new era in StructureBiology

P. Fromme (Arizona State University, Tempe, USA, US)

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Thursday, 01 September 2016

Poster Session, Poster Area08:00 - 18:30 Poster exhibition

Keynote Lecture, Sydney08:30 - 09:30 Keynote Lecture Werner Paulus

ChairsChair: J. Schefer (Laboratory for Neutron Scattering and Imaging (LNS), PaulScherrer Institut, Villigen PSI, Switzerland, CH)

08:30 - 09:30 Transition metal oxides: from structural complexity and topotacticoxygen diffusion pathways to energy applications

W. Paulus (University of Monpellier, Montpellier, FR)

Keynote Lecture, Singapore08:30 - 09:30 Keynote Lecture Bob Cernik

ChairsChair: A. Dommann (St. Gallen, CH)

08:30 - 09:30 X-ray colour diffraction imaging B. Cernik (The Mill-B10b School of Materials, Manchester, UK)

Focus Area 1 (SIG 1), Microsymposia, Sydney10:00 - 12:00 MS 9 Enzyme reactions and dynamics in crystals

ChairsChair: G. Schneider (Karolinska Institut, Stockholm, SE)Chair: A. Pearson (University of Hamburg, Hamburg, DE)

10:00 - 10:30 MS9-O1 Single Crystal Serial Crystallography to Capture Redox Enzyme Catalysisand Dynamics

M. Hough (School of Biological Sciences, University of Essex, Wivenhoe Park,Colchester, CO4 3SQ, UK)

10:30 - 11:00 MS9-O2 Time-Resolved Serial Femtosecond Crystallography On PhotoswitchableFluorescent Proteins

M. Weik (Institut de Biologie Structurale, Grenoble, France, FR)

11:00 - 11:20 MS9-O3 Changes in metal coordination are required to regulate activity ofbacterial phosphodiesterases, implicated in c-di-GMP regulated biofilmdispersal

A. Hutchin (Centre for Biological Sciences, University of Southampton, UK, UK)

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11:20 - 11:40 MS9-O4 pH Dependent conformational change of bound maltose observed in thecrystal of β-amylase at room temperature.

B. Mikami (Kyoto University, JP)

11:40 - 12:00 MS9-O5 Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography

P. Nogly (Laboratory for Biomolecular Research, Paul Scherrer Institute, 5232Villigen, Switzerland, CH)

Focus Area 4 (SIG 7, 13), Microsymposia, Singapore10:00 - 12:00 MS 33 Hot structures of small molecules

ChairsChair: A. Roodt (University of the Free State, Bloemfontein, ZA)Chair: M. Đaković (University of Zagreb, Zagreb, HR)

10:00 - 10:30 MS33-O1 How to fill MOFs with different flavours A. Bacchi (Dipartimento di Chimica, Università di Parma, Italy, Parma, IT)

10:30 - 11:00 MS33-O2 Solid-state transition-metal photoactive materials - tracing structure-property relationships via combined spectroscopic and crystallographicapproaches

K.N. Jarzembska (Biological and Chemical Research Centre, Department ofChemistry, University of Warsaw, Zwirki i Wigury 101, 02-089 Warsaw, Poland, PL)

11:00 - 11:20 MS33-O3 Structural differences in enantiopure and racemate organometalliccomplexes. Application to [(

F. Lahoz (University of Zaragoza, Zaragoza, ES)

11:20 - 11:40 MS33-O4 Expanding the horizons of sky blue nitrosocarboranes G.M. Rosair (Institute of Chemical Sciences, Heriot Watt University, Edinburgh, UK,

UK)

11:40 - 12:00 MS33-O5 Silolyl-FeCp complexes: is there a way to sila-ferrocene? P. Bombicz (Institute of Organic Chemistry, Research Centre for Natural Sciences,

Hungarian Academy of Sciences, Magyar Tudósok körútja 2, Budapest, H-1117,Hungary, HU)

Focus Area 1 (SIG 1), Microsymposia, Darwin10:00 - 12:00 MS 1 SAXS in Structural Biology

ChairsChair: D. Svergun (European Molecular Biology Laboratory, Hamburg, DE)Chair: B. Vestergaard (University of Copenhagen, Copenhagen, DK)

10:00 - 10:30 MS1-O1 Disentangling Structural Heterogeneity in Highly DisorderedBiomolecular Complexes

P. Bernadó (Centre de Biochimie Structurale. Montpellier, FR)

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10:30 - 11:00 MS1-O2 Enzyme dynamics visualized by SAXS D. Albesa-Jové (Structural Biology Unit - CIC bioGUNE, Derio, Spain; IKERBASQUE,

Basque Foundation for Science, Bilbao, Spain, ES)

11:00 - 11:20 MS1-O3 From size exclusion to HIS-tags: Increasing sample purity for BioSAXS M.E. Brennich (ESRF-The European Synchrotron, Grenoble, France, FR)

11:20 - 11:40 MS1-O4 High throughput and time resolved BioSAXS at the P12 beamline of EMBLHamburg

C.E. Blanchet (EMBL Hamburg, DE)

11:40 - 12:00 MS1-O5 Structural insight into host cell surface retention of a 1.5-MDa bacterialice-binding adhesin

S.(. Guo (Queen's University, Kingston, Canada, CA)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Rio10:00 - 12:00 MS 41 The use of X-ray, electron and neutron scattering in

nanoscience

ChairsChair: J. Stangl (Johannes Kepler University, Linz, AT)Chair: C. Lehmann (Max Planck Institut für Kohlenforschung, Mülheim, DE)

10:00 - 10:30 MS41-O1 Complementarity of TEM to bulk diffraction techniques for structures atnanoscale

J. Hadermann (University of Antwerp, BE)

10:30 - 11:00 MS41-O2 X-ray imaging of single nano-structures: from focused beams to coherentimaging and ptychography

V. Favre-Nicolin (ESRF-The European Synchrotron, Grenoble, France, FR)

11:00 - 11:20 MS41-O3 Twin domain mapping in topological insulator Bi2X3 (X=Se,Te) byscanning XRD and electron backscattering diffraction

D. Kriegner (Charles University in Prague, Faculty of Mathematics and Physics,Czech Republic, CZ)

11:20 - 11:40 MS41-O4 Investigation of layered and porous nanomaterials by diffractiontomography, simulations and HRTEM

Y. Krysiak (Institute of Inorganic Chemistry and Analytical Chemistry, JohannesGutenberg University, Jakob-Welder-Weg 11, D-55128 Mainz, Germany, DE)

11:40 - 12:00 MS41-O5 Strain mapping in Ge microstructures using X-ray white beam Lauemicrodiffraction

S. Tardif (CEA-INAC, FR)

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Focus Area 2 (SIG 5, 11, 12), Microsymposia, Osaka10:00 - 12:00 MS 17 Minerals, materials and polymorphs

ChairsChair: H. Hope (University of Oslo, Oslo, NO)Chair: E. Nauha (University of Lincoln, Lincoln, UK)

10:00 - 10:30 MS17-O1 Understanding the polymorphic phase transitions of linear amino acidsusing in situ characterisation

M. Smets (Institute for Molecules and Materials, Radboud University,Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands, NL)

10:30 - 11:00 MS17-O2 Structural studies of M-type ferrites used as template layers for thegrowth of oriented Y-type ferrites through chemical solution depositionmethod

R. Kuzel (Charles University in Prague, Faculty of Mathematics and Physics, KeKarlovu 5, Praha 2, Czech Republic, CZ)

11:00 - 11:20 MS17-O3 Pore Shape Determination in Mesoporous Ordered Silica Films G. Popovski (Montanuniversitaet Leoben, AT)

11:20 - 11:40 MS17-O4 Control of porosity through temperature and pressure J.A. Gertenbach (PANalytical BV, Almelo, The Netherlands, NL)

11:40 - 12:00 MS17-O5 Crystallographic reactions in shape memory alloys O. Adiguzel (Firat University, Department of Physics, 23169 Elazig, TR)

Focus Area 3 (SIG 2, 3, 4), Microsymposia, Samarkand10:00 - 12:00 MS 25 Quasicrystal and approximant: structure and

properties

ChairsChair: C. Pay Gomez (Uppsala University, Uppsala, SE)Chair: E. Gaudry (Université de Lorraine, Lorraine, FR)

10:00 - 10:30 MS25-O1 Computational Self-Assembly of Complex Crystals J. Dshemuchadse (Department of Chemical Engineering, University of Michigan,

Ann Arbor, Michigan, USA, US)

10:30 - 11:00 MS25-O2 Magnetic properties of Au-based Tsai-type approximants R. Tamura (Department of Materials Science and Technology, Tokyo University of

Science, JP)

11:00 - 11:20 MS25-O3 Atomic structure and phason modes of the Sc-Zn icosahedral quasicrystal M. de Boissieu (Univ. Grenoble Alpes, SIMAP, F-38000, Grenoble, France, FR)

11:20 - 11:40 MS25-O4 The oxidic two-dimensional quasicrystal and its approximant: X-rayanalysis of the atomic structure

H.L. Meyerheim (Max-Planck-Institut f. Mikrostrukturphysik, Weinberg 2, D-06120Halle/S. (Germany), DE)

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11:40 - 12:00 MS25-O5 Z-module dislocations in complex intermetallic phases A. Sirindil (IRCP Chimie-Paristech, 11 rue Pierre et Marie Curie, 75005 Paris

FRANCE, FR)


12:00 - 12:30 Tutorial Session “Eval15” M. Lutz (Utrecht University, Utrecht, NL)

12:30 - 13:00 Tutorial Session “CrystFEL” T.A. White (Center for Free-Electron Laser Science, Deutsches Elektronen-

Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany, Hamburg, DE)

13:00 - 13:30 Tutorial Session “OnDA (Online Data Analysis)” V. Mariani (Hamburg, DE)

13:30 - 14:00 Tutorial Session “ARCIMBOLDO” C.L. Millán-Nebot (Crystallographic Methods Group, Structural Biology Department,

Institut de Biologia Molecular de Barcelona (IBMB-CSIC), Carrer Baldiri Reixac 15, 3A17, 08028 Barcelona, Spain, Barcelona, ES)


Other Session, Osaka12:00 - 14:00 ECA Exec. Committee meets SIGs

Other Session, Singapore13:00 - 14:00 ECA Council 3 Meeting

Other Session, Samarkand13:00 - 14:00 GIG 2 Meeting

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Focus Area 1 (SIG 1), Microsymposia, Sydney14:00 - 16:00 MS 8 Membranes and membrane interacting proteins

ChairsChair: H. Remaut (VIB Laboratory of Structural and Molecular Microbiology,Brussel, BE)Chair: M. Bublitz (University of Oxford, Oxford, UK)

14:00 - 14:30 MS8-O1 Gating MscS: Structural basis of mechanosensation and the role of lipidsin ion channel regulation

C. Pliotas (Biomedical Sciences Research Complex, School of Chemistry, Universityof St Andrews, St Andrews, United Kingdom, UK)

14:30 - 15:00 MS8-O2 The structure and function of calcium activated lipid scramblases and ionchannels of the TMEM16 family

R. Dutzler (Dept. of Biochemistry, University of Zurich, CH)

15:00 - 15:20 MS8-O3 Crystal Structure of Mitochondrial Respiratory Complex I C. Wirth (Institute for Biochemistry and Molecular Biology, ZBMZ, BIOSS Centre for

Biological Signalling Studies, University of Freiburg, Germany, DE)

15:20 - 15:40 MS8-O4 Architecture and regulation of a redox-driven Na[+]-pump from thepathogen Vibrio cholerae

G. Fritz (University of Freiburg, Institute of Neuropathology, DE)

15:40 - 16:00 MS8-O5 Molecular basis of secondary multidrug transport by X-raycrystallography

V. Debruycker (Université libre de Bruxelles - Université d'Europe, Brussels,Belgium, BE)

Focus Area 4 (SIG 7, 13), Microsymposia, Singapore14:00 - 16:00 MS 29 Molecular interactions in crystal packing and

molecular assemblies

ChairsChair: D. Braun (University of Innsbruck, Innsbruck, AT)Chair: K. Rissanen (University of Jvaskyla, Jvaskyla, FI)

14:00 - 14:30 MS29-O1 The silver bond C.H. Görbitz (University of Oslo, Oslo, NO)

14:30 - 15:00 MS29-O2 Molecular interactions and configurational entropy determining themacroscopic polar state of molecular crystals

J. Hulliger (University of Bern, Department of Chemistry and Biochemistry,Freiestrasse 3, 3012 Bern, Switzerland, CH)

15:00 - 15:20 MS29-O3 One-dimensional chains in PGM complexes- understanding metallophilicinteractions

C. Pretorius (University of the Free State, ZA)

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15:20 - 15:40 MS29-O4 Insights into molecular spreading and bridging in chromosomecondensation from the complex structure of Spo0J and par

Y.-J. Sun (National Tsing Hua University, Institute of Bioinformatics and StructuralBiology, Taiwan ROC, TW)

15:40 - 16:00 MS29-O5 Crystal-Packing and Spin-CrossOver in some Molecular Solids. Trends andnew Features.

P. Guionneau (CNRS, Univ. Bordeaux, Bordeaux, FR)

Focus Area 3 (SIG 2, 3, 4), Microsymposia, Darwin14:00 - 16:00 MS 24 Inorganic and metal-organic magnetic structures

ChairsChair: G. Eickerling (University of Augsburg, Augsburg, DE)Chair: D. Schaniel (Université de Lorraine, CRM2, Vandoeuvre-les-Nancy, France,Nancy, FR)

14:00 - 14:30 MS24-O1 Elucidating the magnetic behaviour of a unique linear Fe(I)-complexusing the electron density

J. Overgaard (Department of Chemistry, Aarhus University, Denmark, DK)

14:30 - 15:00 MS24-O2 Spin, charge and momentum densities of YTiO3 perovskyte M. Souhassou (CRM2 Université de Lorraine Nancy France, FR)

15:00 - 15:20 MS24-O3 New antiferromagnets [CuX(pyz)2](BF4) with X = Cl and Br. M. Kubus (Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute,

CH–5232 Villigen PSI, Switzerland, CH)

15:20 - 15:40 MS24-O4 Structural and magnetic properties of the low dimensional fluoride β-FeF3.3H2O

G. Nenert (PANalytical B. V., Lelyweg 1, 7602 EA Almelo, The Netherlands, NL)

15:40 - 16:00 MS24-O5 Synthesis and Characterization of Asymmertric Tetranuclear NickelChains without Disordered Ligand Phenomenon in Crystallography

L.-H. Tsou (Department of Chemistry, National Taiwan University, No. 1, Sec. 4,Roosevelt Rd., Taipei, Taiwan (R.O.C.), TW)

Focus Area 2 (SIG 5, 11, 12), Microsymposia, Rio14:00 - 16:00 MS 16 Structure-property relationships in high pressure

crystallography

ChairsChair: A. Grzechnik (RWTH Aachen University, Aachen, DE)Chair: J. Loveday (SUPA, School of Physics and Astronomy and Centre for Scienceat Extreme Conditions, The University of Edinburgh, UK)

14:00 - 14:30 MS16-O1 The large-volume press at ID06 of the ESRF for structure-propertiesresearch at extreme conditions

W. Crichton (ESRF, FR)

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14:30 - 15:00 MS16-O2 New chemistry of hydrogen-rich systems uncovered with the help ofextreme conditions

Y. Filinchuk (Université Catholique de Louvain, BE)

15:00 - 15:20 MS16-O3 New coordination chemistry and properties revealed by high pressurecrystallography

A.J. Blake (University of Nottingham, UK)

15:20 - 15:40 MS16-O4 Pressure-Tuning of Guest Species and Magnetic Response in Mn- and Fe-based Formate Frameworks

S.C. McKellar (EaStCHEM School of Chemistry and the Centre for Science atExtreme Conditions, University of Edinburgh, Edinburgh, UK, UK)

15:40 - 16:00 MS16-O5 Structural basis for sensitivity to molecular oxygen of oxidases andfluorescent proteins investigated by high pressure crystallography

B. Lafumat (European Synchrotron Radiation Facility (ESRF), FR)

Focus Area 5 (SIG 6, 8, 9), Microsymposia, Osaka14:00 - 16:00 MS 40 New detectors for high energy x-ray applications

ChairsChair: H. Graafsma (DESY Photon Science, Hamburg, DE)Chair: L. Strüder (PNSensor GmbH, Munich, DE)

14:00 - 14:30 MS40-O1 Hard X-ray photon counting with “LAMBDA” high-Z detectors D. Pennicard (DESY, DE)

14:30 - 15:00 MS40-O2 White beam Laue diffraction of polycrystalline materials using 3D energydispersive detector (pnCCD)

U. Pietsch (University of Siegen, Department of Physics, DE)

15:00 - 15:20 MS40-O3 High-resolution XRD investigation of SiGe/Si heterostructures for novel X-ray detectors

I. Marozau (CSEM SA, CH)

15:20 - 15:40 MS40-O4 PILATUS3 R CdTe large-area detectors for laboratory applications M. Müller (DECTRIS Ltd., CH)

15:40 - 16:00 MS40-O5 Modern CPAD Detector Technology for Higher Energy X-rays H. Ott (Bruker AXS GmbH, Karlsruhe, Germany, DE)

General Microsymposia, Microsymposia, Samarkand14:00 - 16:00 MS 50 History of ECA, history of crystallography:

contributions to and of crystallography

ChairsChair: M. Kaftory (Technion Israel Institute of Technology, Haifa, IL)Chair: P. Paufler (Saxon Academy of Sciences in Leipzig, Dresden, DE)

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14:00 - 14:30 MS50-O1 History of crystallography in Switzerland D. Schwarzenbach (École Polytechnique Fédérale, SB-DO, Le Cubotron, CH-1015

Lausanne, CH)

14:30 - 15:00 MS50-O2 Crystallography in the Courtroom J. Bernstein (Ben-Gurion University of the Negev, IL)

15:00 - 15:20 MS50-O3 Absolute structure H.D. Flack (University of Geneva, CH)

15:20 - 15:40 MS50-O4 History of Direct Methods: a personal account D. Viterbo (Università del Piemonte Orientale, DISIT, viale T. Michel 11,

Alessandria, Italy, IT)

15:40 - 16:00 MS50-O5 The Artwork of Maurits C. Escher and Crystallography H. Schenk (University of Amsterdam, The Netherlands, NL)

Keynote Lecture, Sydney16:30 - 17:30 Keynote Lecture Marek Grzelczak

ChairsChair: H.-B. Bürgi (Department of Chemistry and Biochemistry, University of Berne,Switzerland, Bern, CH)

16:30 - 17:30 Self-assembly of Nanoparticles Through Hydrophobic Interactions M. Grzelczak (CIC biomaGUNE, San Sebastian, ES)

Keynote Lecture, Singapore16:30 - 17:30 Keynote Lecture Martin Schmidt

16:30 - 17:30 New methods for structural investigations of nanocrystalline andamorphous organic compounds

M. Schmidt (University of Frankfurt, Frankfurt, DE)

Plenary Lecture, Sydney17:30 - 18:30 Plenary Lecture Jean-Marie Lehn

ChairsChair: K.M. Fromm (Fribourg, CH)

17:30 - 18:30 Self-Organization-driven Supramolecular Chemistry and AdaptiveChemistry

J.-M. Lehn (ISIS, Université de Strasbourg, France, Strasbourg, FR)

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Opening / Closing Session, Sydney18:30 - 19:30 ECM Closing Ceremony and Poster Prizes

ChairsChair: K.M. Fromm (Fribourg, CH)Chair: P. Macchi (University of Berne, Berne, CH)

18:30 - 19:00 Award ceremony of the poster prizes at ECM-30

19:00 - 19:10 Invitation to ECS-4 J. Lipkowski (Warsaw, PL)

19:10 - 19:20 Invitation to the ECM-31 S. Garcia-Granda (University of Oviedo-CINN, Oviedo, ES)

19:20 - 19:30 Closing words of the ECM-30 K.M. Fromm (Fribourg, CH) P. Macchi (University of Berne, Berne, CH) A. Bacchi (Dipartimento di Chimica, Università di Parma, Italy, Parma, IT)

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