A Short History of Crystallographic Technology Dr. Frank Burgäzy President Bruker AXS

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X-ray Diffraction

X-ray Source Crystal Detector Software

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Structure

X-ray Diffraction

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• The number of chemical and protein structures has increased exponentially over the previous decades

• This has been driven by vast improvements in technology:

• X-ray sources and optics

• X-ray detectors

• Methods and software

• Computers and automation

• This presentation presents a few innovations which Bruker (formerly Siemens and Nonius) has been privileged to contribute

Number of Chemical and Protein Structures

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• Many key technical developments have come from commercial instrument suppliers, often working in close collaboration with the research community

• “The importance of an industrial company is not determined by its commercial success alone, but also by the pioneering achievements it contributes to the markets it serves”

Carl Friedrich von Siemens

The Role of Commercial Companies in X-ray Crystallography

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• Only three days after the discovery of X-rays by Wilhelm Conrad Röntgen in 1896, Max Gebbert contacted Röntgen

• Three months later Siemens patented and produced the world’s first commercial X-ray tubes

In the very beginning…

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The relationship between the supplier and the working scientist has changed little!

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The relationship between the supplier and the working scientist has changed little!

Dear Sirs: Your tubes are very good indeed, but for my means too expensive… I would like to ask you whether you could supply the tubes for 20 Marks instead of 30 Marks. Based on my experience with other companies this proposal should be acceptable to you, considering that this is an exceptional case and it would enhance your prospects of receiving further orders from my end. Yours faithfully Prof. Dr. W. C. Röntgen

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• In 1953 Hauptman and Karle published groundbreaking techniques for phasing with direct methods

• In 1976 George Sheldrick introduced the program SHELX which incorporated these direct methods

• In 1979 Siemens collaborated with Sheldrick to port SHELX to personal computers (PCs)

• This collaboration has continued to the present day including intrinsic phasing

• SHELX is now one of the most widely used crystallographic programs in the world

Software and Methods

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• Graded multilayer optics were invented by Herbert Göbel (Siemens, 1992)

• Multilayer optics are artificial 2D crystals that diffract at a wider range of angles than natural crystals

• Allows X-ray beams with much higher intensity

• Allows measurements of much smaller samples

• Provides better signal-to-noise ratios, i.e. more precise structures

Multilayer Optics – More X-ray Intensity

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• Siemens introduced the first CCD detector (SMART) in 1993

• CCDs revolutionized crystallographic experiments by allowing fast, massively parallel data acquisition

• Challenging experiments that previously would take days could be done in hours

• Pixel array and CMOS detectors are now beginning to replace CCD technology for even faster measurements and higher sensitivity

Better Detectors – Better Data

Add PHOTON picture

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• X-rays produced by an electron beam impinging on a liquid metal jet

• The brightest available laboratory X-ray source

• Collaboration with Excillum

• Introduced in 2012

The Latest Step Towards more Intensity: Liquid Metal Jet X-ray Source

January 22, 2014

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More Complex Structures in Less Time

January 22, 2014

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1940 1960 1980 2000 2020

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Relative effort for small molecule structures

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Instrumentation: Then and Now

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• 1912 • 2012

January 22, 2014

X-ray Diffraction: Then and Now

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• 1912 - Simple salt: exposures in hours

• 2012 – Complex protein: exposures in seconds

January 22, 2014

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• Bruker AXS is very pleased to participate in IYCr, celebrating 100 years of X-ray diffraction and the tremendous achievements in structure determination

• Bruker is proud to have contributed innovative research tools to the X-ray and crystallographic communities for over 100 years

• Our mission remains to continue to improve our solutions to provide ever more powerful tools to the crystallographers worldwide

Conclusions

Innovation with Integrity

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