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Page 1: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Full wwPDB X-ray Structure Validation Report iO

Aug 9, 2020 � 06:00 AM BST

PDB ID : 1FUJTitle : PR3 (MYELOBLASTIN)

Authors : Fujinaga, M.; Chernaia, M.M.; Halenbeck, R.; Koths, K.; James, M.N.G.Deposited on : 1996-01-25Resolution : 2.20 Å(reported)

This is a Full wwPDB X-ray Structure Validation Report for a publicly released PDB entry.

We welcome your comments at [email protected] user guide is available at

https://www.wwpdb.org/validation/2017/XrayValidationReportHelpwith speci�c help available everywhere you see the iO symbol.

The following versions of software and data (see references iO) were used in the production of this report:

MolProbity : 4.02b-467Mogul : 1.8.5 (274361), CSD as541be (2020)

Xtriage (Phenix) : 1.13EDS : 2.13.1

Percentile statistics : 20191225.v01 (using entries in the PDB archive December 25th 2019)Refmac : 5.8.0158CCP4 : 7.0.044 (Gargrove)

Ideal geometry (proteins) : Engh & Huber (2001)Ideal geometry (DNA, RNA) : Parkinson et al. (1996)

Validation Pipeline (wwPDB-VP) : 2.13.1

Page 2: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 2 Full wwPDB X-ray Structure Validation Report 1FUJ

1 Overall quality at a glance iO

The following experimental techniques were used to determine the structure:X-RAY DIFFRACTION

The reported resolution of this entry is 2.20 Å.

Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown inthe following graphic. The table shows the number of entries on which the scores are based.

MetricWhole archive(#Entries)

Similar resolution(#Entries, resolution range(Å))

Clashscore 141614 5594 (2.20-2.20)Ramachandran outliers 138981 5503 (2.20-2.20)

Sidechain outliers 138945 5504 (2.20-2.20)

The table below summarises the geometric issues observed across the polymeric chains and their�t to the electron density. The red, orange, yellow and green segments on the lower bar indicatethe fraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric qualitycriteria respectively. A grey segment represents the fraction of residues that are not modelled.The numeric value for each fraction is indicated below the corresponding segment, with a dotrepresenting fractions <=5%

Mol Chain Length Quality of chain

1 A 221

1 B 221

1 C 221

1 D 221

2 E 2

2 F 2

2 G 2

2 H 2

Page 3: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 3 Full wwPDB X-ray Structure Validation Report 1FUJ

2 Entry composition iO

There are 3 unique types of molecules in this entry. The entry contains 7174 atoms, of which 0are hydrogens and 0 are deuteriums.

In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occu-pancy, the AltConf column contains the number of residues with at least one atom in alternateconformation and the Trace column contains the number of residues modelled with at most 2atoms.

� Molecule 1 is a protein called PR3.

Mol Chain Residues Atoms ZeroOcc AltConf Trace

1 A 221Total C N O S1708 1083 311 303 11

0 0 0

1 B 221Total C N O S1708 1083 311 303 11

0 0 0

1 C 221Total C N O S1708 1083 311 303 11

0 0 0

1 D 221Total C N O S1708 1083 311 303 11

0 0 0

There are 4 discrepancies between the modelled and reference sequences:

Chain Residue Modelled Actual Comment ReferenceA 103 ILE VAL con�ict UNP P24158B 103 ILE VAL con�ict UNP P24158C 103 ILE VAL con�ict UNP P24158D 103 ILE VAL con�ict UNP P24158

� Molecule 2 is an oligosaccharide called alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose.

Mol Chain Residues Atoms ZeroOcc AltConf Trace

2 E 2Total C N O24 14 1 9

0 0 0

2 F 2Total C N O24 14 1 9

0 0 0

2 G 2Total C N O24 14 1 9

0 0 0

Continued on next page...

Page 4: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 4 Full wwPDB X-ray Structure Validation Report 1FUJ

Continued from previous page...

Mol Chain Residues Atoms ZeroOcc AltConf Trace

2 H 2Total C N O24 14 1 9

0 0 0

� Molecule 3 is water.

Mol Chain Residues Atoms ZeroOcc AltConf

3 A 74Total O74 74

0 0

3 B 48Total O48 48

0 0

3 C 67Total O67 67

0 0

3 D 57Total O57 57

0 0

Page 5: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 5 Full wwPDB X-ray Structure Validation Report 1FUJ

3 Residue-property plots iO

These plots are drawn for all protein, RNA, DNA and oligosaccharide chains in the entry. The �rstgraphic for a chain summarises the proportions of the various outlier classes displayed in the secondgraphic. The second graphic shows the sequence view annotated by issues in geometry. Residuesare color-coded according to the number of geometric quality criteria for which they contain atleast one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. Stretches of 2 or moreconsecutive residues without any outlier are shown as a green connector. Residues present in thesample, but not in the model, are shown in grey.

• Molecule 1: PR3

Chain A:

I16

E21

R27

P28

Y29

M30

M35

R36

S39

I47

H48

P49

S50

F51

A56

H57

C58

L59

R60

D61

L63C

V64

N65

L68

H71

R74

T75

Q76

E77

Q80

Q81

H82

F83

S84

V85

L90

N92

N93

Y94

D95

L100

N101

L104

L105

I106

Q107

L108

L114

S117

P124

P131

T134

L137

A138

M139

G142

R143

D148

P150

P151

N159

F165

F166

C168

R177

P178

H179

N180

I181

R186A

R186B

G193

D194

S195

G196

G197

P198

G207

I208

I209

D213

T221

R222

L223

T229

Y234

I238

R239

L242

R243

• Molecule 1: PR3

Chain B:

I16

G19

R27

P28

Y29

M30

Q34

M35

R36

S39

H40

T45

L46

I47

H48

P49

S50

F51

H57

C58

L59

R60

D61

I62

P63

L63C

V64

N65

V66

V67

L68

G69

A70

H71

N72

Q76

E77

Q80

Q81

H82

F83

S84

V85

A86

Q87

V88

F89

L90

N92

N93

Y94

D95

A96

L100

N101

L105

L108

S109

A112

N113

L114

V118

L137

A138

M139

V144

H147

D148

P150

P151

A152

Q153

V154

L155

Q156

E157

L158

T161

F166

C168

R177

P178

H179

N180

I181

C182

T183

F184

V185

P186

R186A

R186B

K187

A188

D194

S195

G196

G197

P198

L199

I200

C201

D202

G207

I208

D213

A220A

T221

R222

P225

F228

T229

R230

L233

Y234

I238

R239

L242

R243

• Molecule 1: PR3

Chain C:

I16

H20

Q23

Q34

M35

R36

G38

N38A

S39

T45

P49

L53

A56

H57

C58

L59

R60

D61

I62

P63

Q63A

V64

N65

G69

A70

H71

N72

V73

R74

T75

Q76

E77

Q80

Q81

H82

V85

L90

N92

N93

Y94

D95

K99

L100

N101

D102

I103

L104

L105

L114

S117

Q125

Q135

C136

L137

R143

V144

G145

A146

H147

D148

P150

P151

A152

Q153

V154

E157

L158

F165

R177

R186A

R186B

K187

I190

S195

G196

G197

P198

L199

I200

G207

I208

I209

Q210

G211

I212

D213

S214

A220A

L223

F224

P225

D226

T229

A232

L233

Y234

V235

I238

R239

S240

T241

L242

R243

Page 6: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 6 Full wwPDB X-ray Structure Validation Report 1FUJ

• Molecule 1: PR3

Chain D:

I16

V17

G18

G19

Q23

R27

P28

Y29

Q34

M35

R36

H40

T45

L46

I47

H48

P49

S50

F51

V52

A56

H57

C58

L59

R60

D61

I62

P63

Q63A

R63B

L63C

V66

H71

T75

Q76

E77

P78

T79

Q80

F83

V88

N93

N101

L104

L105

I106

Q107

A112

N113

L114

A119

L123

Q135

C136

L137

G142

R143

V144

G145

P151

A152

Q153

V154

L158

F165

F166

C168

R177

P178

H179

C182

R186A

R186B

K187

C191

F192

G193

D194

S195

G196

G197

P198

L199

I200

I208

I209

I212

I217

W218

G219

R222

L223

F224

P225

D226

F227

R230

V231

A232

L233

Y234

V235

I238

R239

S240

T241

L242

R243

• Molecule 2: alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain E:

NAG1

FUC2

• Molecule 2: alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain F:

NAG1

FUC2

• Molecule 2: alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain G:

NAG1

FUC2

• Molecule 2: alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain H:

NAG1

FUC2

Page 7: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 7 Full wwPDB X-ray Structure Validation Report 1FUJ

4 Data and re�nement statistics iO

Property Value SourceSpace group P 1 21 1 DepositorCell constantsa, b, c, α, β, γ

85.60Å 54.07Å 113.51Å90.00◦ 90.69◦ 90.00◦

Depositor

Resolution (Å)10.00 � 2.2068.74 � 1.98

DepositorEDS

% Data completeness(in resolution range)

93.4 (10.00-2.20)89.6 (68.74-1.98)

DepositorEDS

Rmerge (Not available) DepositorRsym (Not available) Depositor

< I/σ(I) > 1 1.22 (at 1.98Å) XtriageRe�nement program TNT Depositor

R, Rfree(Not available) , (Not available)

0.179 , (Not available)DepositorDCC

Rfree test set No test �ags present. wwPDB-VPWilson B-factor (Å2) 26.4 Xtriage

Anisotropy 0.716 XtriageBulk solvent ksol(e/Å3), Bsol(Å2) 0.34 , 124.6 EDS

L-test for twinning2 < |L| > = 0.48, < L2 > = 0.31 XtriageEstimated twinning fraction 0.043 for h,-k,-l Xtriage

Fo,Fc correlation 0.96 EDSTotal number of atoms 7174 wwPDB-VP

Average B, all atoms (Å2) 33.0 wwPDB-VP

Xtriage's analysis on translational NCS is as follows: The largest o�-origin peak in the Patterson

function is 4.50% of the height of the origin peak. No signi�cant pseudotranslation is detected.

1Intensities estimated from amplitudes.2Theoretical values of < |L| >, < L2 > for acentric re�ections are 0.5, 0.333 respectively for untwinned datasets,

and 0.375, 0.2 for perfectly twinned datasets.

Page 8: Full wwPDB X-ray Structure Validation Report O i · 1 a 108 leu cb-cg-cd2 -5.91 100.96 111.00 1 d 200 ile cg1-cb-cg2 -5.83 98.56 111.40. o o) i. i)) c

Page 8 Full wwPDB X-ray Structure Validation Report 1FUJ

5 Model quality iO

5.1 Standard geometry iO

Bond lengths and bond angles in the following residue types are not validated in this section:NAG, FUC

The Z score for a bond length (or angle) is the number of standard deviations the observed valueis removed from the expected value. A bond length (or angle) with |Z| > 5 is considered anoutlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (orangles).

Mol ChainBond lengths Bond angles

RMSZ #|Z| >5 RMSZ #|Z| >51 A 0.97 2/1754 (0.1%) 1.09 6/2393 (0.3%)1 B 0.92 0/1754 1.08 3/2393 (0.1%)1 C 0.90 0/1754 1.01 1/2393 (0.0%)1 D 0.91 0/1754 1.03 6/2393 (0.3%)All All 0.92 2/7016 (0.0%) 1.05 16/9572 (0.2%)

All (2) bond length outliers are listed below:

Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)1 A 195 SER CA-CB 5.68 1.61 1.521 A 195 SER CB-OG 5.40 1.49 1.42

All (16) bond angle outliers are listed below:

Mol Chain Res Type Atoms Z Observed(o) Ideal(o)1 A 90 LEU CA-CB-CG 7.78 133.19 115.301 A 63(C) LEU CA-CB-CG -6.91 99.41 115.301 A 208 ILE CG1-CB-CG2 -6.29 97.56 111.401 A 108 LEU CB-CG-CD2 -5.91 100.96 111.001 D 200 ILE CG1-CB-CG2 -5.83 98.56 111.401 A 181 ILE N-CA-C -5.41 96.39 111.001 B 200 ILE CG1-CB-CG2 -5.34 99.65 111.401 B 63(C) LEU CA-CB-CG 5.33 127.57 115.301 D 143 ARG NE-CZ-NH1 -5.28 117.66 120.301 D 137 LEU CB-CG-CD2 -5.27 102.04 111.001 C 226 ASP N-CA-C -5.13 97.16 111.001 D 194 ASP CB-CG-OD2 5.12 122.91 118.301 D 226 ASP N-CA-C -5.09 97.25 111.001 D 145 GLY N-CA-C -5.09 100.38 113.101 A 238 ILE CG1-CB-CG2 -5.07 100.24 111.40

Continued on next page...

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Page 9 Full wwPDB X-ray Structure Validation Report 1FUJ

Continued from previous page...

Mol Chain Res Type Atoms Z Observed(o) Ideal(o)1 B 181 ILE CG1-CB-CG2 -5.06 100.27 111.40

There are no chirality outliers.

There are no planarity outliers.

5.2 Too-close contacts iO

In the following table, the Non-H and H(model) columns list the number of non-hydrogen atomsand hydrogen atoms in the chain respectively. The H(added) column lists the number of hydrogenatoms added and optimized by MolProbity. The Clashes column lists the number of clashes withinthe asymmetric unit, whereas Symm-Clashes lists symmetry related clashes.

Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes1 A 1708 0 1672 54 01 B 1708 0 1672 69 01 C 1708 0 1672 59 01 D 1708 0 1672 70 02 E 24 0 22 1 02 F 24 0 22 2 02 G 24 0 22 1 02 H 24 0 22 1 03 A 74 0 0 3 03 B 48 0 0 3 03 C 67 0 0 2 03 D 57 0 0 2 0All All 7174 0 6776 249 0

The all-atom clashscore is de�ned as the number of clashes found per 1000 atoms (includinghydrogen atoms). The all-atom clashscore for this structure is 18.

All (249) close contacts within the same asymmetric unit are listed below, sorted by their clashmagnitude.

Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:D:49:PRO:HG3 1:D:114:LEU:HD11 1.46 0.981:C:59:LEU:HD22 1:C:62:ILE:HD11 1.51 0.921:D:63:PRO:HD2 1:D:63(C):LEU:HD12 1.53 0.911:B:230:ARG:HG2 1:B:233:LEU:HD13 1.56 0.861:D:123:LEU:HD23 1:D:209:ILE:HD11 1.60 0.831:B:77:GLU:HB2 1:B:80:GLN:HG3 1.63 0.811:C:95:ASP:HB3 1:C:100:LEU:HB2 1.62 0.81

Continued on next page...

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Page 10 Full wwPDB X-ray Structure Validation Report 1FUJ

Continued from previous page...

Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:A:143:ARG:HA 1:A:151:PRO:HA 1.63 0.791:A:90:LEU:HD22 1:A:104:LEU:HG 1.69 0.741:C:49:PRO:HG3 1:C:114:LEU:HD11 1.69 0.741:B:63:PRO:HB2 1:B:63(C):LEU:HD13 1.69 0.731:C:90:LEU:HG 1:C:104:LEU:HD12 1.70 0.721:D:77:GLU:HB2 1:D:80:GLN:NE2 2.05 0.711:D:105:LEU:HD23 1:D:241:THR:HG21 1.72 0.711:C:57:HIS:CE1 1:C:195:SER:HB3 2.26 0.701:B:166:PHE:HD2 1:C:165:PHE:HE1 1.39 0.701:D:101:ASN:H 1:D:179:HIS:HE1 1.40 0.701:A:30:MET:SD 1:A:139:MET:HE3 2.32 0.691:B:222:ARG:HG2 1:B:222:ARG:HH11 1.57 0.691:A:198:PRO:HB3 1:A:209:ILE:HD12 1.73 0.691:C:65:ASN:HD21 1:C:82:HIS:HB3 1.58 0.671:D:49:PRO:HG3 1:D:114:LEU:CD1 2.23 0.671:B:86:ALA:HB2 1:B:109:SER:HA 1.76 0.661:B:184:PHE:CE2 1:B:186:PRO:HA 2.31 0.651:D:77:GLU:HB2 1:D:80:GLN:HE21 1.57 0.651:D:123:LEU:CD2 1:D:209:ILE:HD11 2.26 0.651:C:190:ILE:HD12 1:C:213:ASP:HB3 1.78 0.651:C:59:LEU:CD2 1:C:62:ILE:HD11 2.27 0.641:C:187:LYS:HG2 1:C:220(A):ALA:HB1 1.79 0.631:A:101:ASN:H 1:A:179:HIS:HE1 1.46 0.621:D:51:PHE:CE2 1:D:107:GLN:HG3 2.34 0.621:B:62:ILE:HD13 1:B:64:VAL:HG22 1.82 0.621:D:105:LEU:HD23 1:D:241:THR:CG2 2.29 0.621:B:49:PRO:HG3 1:B:114:LEU:HD11 1.81 0.621:D:77:GLU:HB2 1:D:80:GLN:HG3 1.82 0.621:A:137:LEU:HD12 1:A:159:ASN:HA 1.82 0.621:A:101:ASN:H 1:A:179:HIS:CE1 2.18 0.611:C:74:ARG:HD2 1:C:153:GLN:NE2 2.16 0.601:D:23:GLN:HA 1:D:23:GLN:NE2 2.16 0.601:B:65:ASN:HD21 1:B:82:HIS:HB3 1.65 0.601:D:144:VAL:HG13 1:D:152:ALA:HB2 1.82 0.601:D:101:ASN:H 1:D:179:HIS:CE1 2.19 0.601:A:27:ARG:HB3 1:A:139:MET:HE1 1.84 0.591:C:53:LEU:HD23 1:C:209:ILE:HD13 1.84 0.591:B:230:ARG:CG 1:B:233:LEU:HD13 2.31 0.591:A:239:ARG:HD3 3:A:301:HOH:O 2.03 0.591:C:143:ARG:HA 1:C:151:PRO:HA 1.84 0.591:C:239:ARG:O 1:C:243:ARG:HD2 2.03 0.59

Continued on next page...

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Page 11 Full wwPDB X-ray Structure Validation Report 1FUJ

Continued from previous page...

Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:A:186(A):ARG:HG3 1:A:186(B):ARG:HD3 1.85 0.581:D:59:LEU:HD22 1:D:104:LEU:HD21 1.86 0.581:D:135:GLN:HA 1:D:135:GLN:HE21 1.67 0.581:A:48:HIS:HB3 1:A:51:PHE:HB2 1.84 0.581:D:238:ILE:O 1:D:242:LEU:HD13 2.04 0.58

1:D:52:VAL:HG21 1:D:66:VAL:HG11 1.84 0.581:D:144:VAL:CG1 1:D:152:ALA:HB2 2.34 0.581:A:16:ILE:N 1:A:194:ASP:OD2 2.37 0.58

1:C:62:ILE:HD13 1:C:64:VAL:CG2 2.34 0.571:C:63(A):GLN:NE2 1:C:85:VAL:HG12 2.19 0.571:C:95:ASP:CB 1:C:100:LEU:HB2 2.35 0.57

1:A:186(A):ARG:CG 1:A:186(B):ARG:HD3 2.34 0.571:D:23:GLN:HA 1:D:23:GLN:HE21 1.69 0.571:D:45:THR:OG1 1:D:198:PRO:HB3 2.04 0.571:C:75:THR:HG22 1:C:76:GLN:H 1.70 0.561:B:200:ILE:HD13 2:F:2:FUC:H62 1.87 0.561:C:77:GLU:HB2 1:C:80:GLN:HG3 1.88 0.561:C:59:LEU:HD22 1:C:62:ILE:CD1 2.31 0.561:D:19:GLY:HA2 1:D:158:LEU:HD13 1.86 0.561:B:63:PRO:HB2 1:B:63(C):LEU:CD1 2.36 0.561:D:47:ILE:HG12 1:D:123:LEU:HD21 1.87 0.561:A:51:PHE:CD2 1:A:242:LEU:HD22 2.42 0.551:B:16:ILE:N 1:B:194:ASP:OD2 2.40 0.55

1:D:71:HIS:CD2 1:D:154:VAL:HG22 2.41 0.551:A:234:TYR:O 1:A:238:ILE:HG13 2.05 0.551:D:28:PRO:HG2 1:D:119:ALA:HB3 1.89 0.551:B:93:ASN:N 1:B:93:ASN:OD1 2.40 0.55

1:C:187:LYS:HE3 1:C:220(A):ALA:O 2.06 0.541:B:197:GLY:HA3 3:B:247:HOH:O 2.08 0.541:C:232:ALA:HA 1:C:235:VAL:HG23 1.90 0.541:D:57:HIS:NE2 1:D:195:SER:HB3 2.22 0.541:A:124:PRO:HD3 1:A:209:ILE:O 2.07 0.541:B:27:ARG:HG2 1:B:139:MET:SD 2.48 0.541:C:207:GLY:H 2:G:2:FUC:HO4 1.56 0.54

1:A:197:GLY:HA3 3:A:248:HOH:O 2.09 0.531:B:95:ASP:HB3 1:B:100:LEU:HB2 1.88 0.531:D:77:GLU:CB 1:D:80:GLN:HG3 2.38 0.53

1:A:229:THR:HG23 3:A:258:HOH:O 2.09 0.531:C:38(A):ASN:HB3 1:C:39:SER:HB3 1.90 0.531:D:34:GLN:HG2 1:D:40:HIS:HA 1.89 0.531:A:57:HIS:CE1 1:A:195:SER:HB3 2.43 0.53

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Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:C:73:VAL:HG22 1:C:153:GLN:O 2.08 0.531:A:168:CYS:SG 1:A:177:ARG:N 2.81 0.531:D:187:LYS:HA 1:D:222:ARG:HD2 1.90 0.53

1:C:137:LEU:HD12 1:C:158:LEU:O 2.09 0.521:A:58:CYS:C 1:A:59:LEU:HD12 2.30 0.52

1:A:35:MET:HB2 1:A:39:SER:OG 2.09 0.521:B:94:TYR:CE2 1:B:96:ALA:HB2 2.44 0.521:D:60:ARG:O 1:D:62:ILE:HD12 2.09 0.52

1:C:210:GLN:NE2 3:C:306:HOH:O 2.40 0.521:C:36:ARG:HH11 1:C:36:ARG:HB3 1.73 0.521:A:47:ILE:HD12 1:A:242:LEU:HD11 1.92 0.521:D:16:ILE:HD13 1:D:194:ASP:OD2 2.09 0.521:D:19:GLY:CA 1:D:158:LEU:HD13 2.40 0.511:B:200:ILE:HD12 1:B:200:ILE:O 2.11 0.511:B:27:ARG:HD3 1:B:157:GLU:OE1 2.11 0.511:B:34:GLN:HG2 1:B:40:HIS:HA 1.93 0.511:D:59:LEU:HD22 1:D:104:LEU:CD2 2.41 0.511:A:85:VAL:HG13 1:A:106:ILE:HG23 1.91 0.511:D:234:TYR:O 1:D:238:ILE:HG13 2.11 0.51

1:A:186(A):ARG:HG3 1:A:186(B):ARG:N 2.25 0.511:B:183:THR:HG1 1:B:228:PHE:HE1 1.59 0.511:B:45:THR:OG1 1:B:198:PRO:HG3 2.11 0.501:B:180:ASN:O 1:B:230:ARG:NH1 2.45 0.50

1:D:104:LEU:HD23 1:D:106:ILE:HG13 1.92 0.501:A:49:PRO:HG3 1:A:114:LEU:HD11 1.93 0.501:C:71:HIS:O 1:C:154:VAL:HA 2.12 0.50

1:C:186(B):ARG:HH11 1:C:186(B):ARG:HG2 1.77 0.501:D:59:LEU:CD2 1:D:88:VAL:HG11 2.41 0.501:D:57:HIS:CE1 1:D:195:SER:HB3 2.47 0.491:C:103:ILE:HD13 1:C:234:TYR:CD2 2.47 0.491:A:65:ASN:HD21 1:A:82:HIS:HB3 1.77 0.491:C:213:ASP:OD1 1:C:213:ASP:N 2.44 0.491:D:16:ILE:N 1:D:194:ASP:OD2 2.45 0.49

1:C:105:LEU:HD11 1:C:238:ILE:HG23 1.93 0.491:A:131:PRO:O 1:A:134:THR:HG23 2.13 0.491:B:144:VAL:CG2 1:B:148:ASP:HB3 2.42 0.491:C:58:CYS:C 1:C:59:LEU:HD23 2.33 0.49

1:A:36:ARG:HG2 1:A:65:ASN:HB2 1.94 0.491:B:182:CYS:HB3 1:B:225:PRO:HB2 1.94 0.491:B:200:ILE:CD1 2:F:2:FUC:H62 2.43 0.491:C:197:GLY:HA3 3:C:264:HOH:O 2.12 0.49

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Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:A:29:TYR:HE1 1:A:139:MET:HE2 1.78 0.481:D:59:LEU:HD23 1:D:88:VAL:HG11 1.95 0.481:A:90:LEU:HD22 1:A:104:LEU:CG 2.40 0.481:B:36:ARG:NH1 1:B:84:SER:HB3 2.28 0.481:B:67:VAL:HG22 1:B:82:HIS:ND1 2.29 0.481:B:51:PHE:CD2 1:B:242:LEU:HD22 2.48 0.48

1:C:38(A):ASN:HB3 1:C:39:SER:CB 2.43 0.481:D:200:ILE:O 2:H:2:FUC:H4 2.13 0.481:B:48:HIS:HB3 1:B:51:PHE:HB2 1.95 0.481:B:70:ALA:HA 1:B:77:GLU:OE1 2.14 0.471:B:71:HIS:O 1:B:154:VAL:HA 2.14 0.47

1:B:89:PHE:HB2 1:B:105:LEU:HB2 1.96 0.471:D:56:ALA:HA 1:D:104:LEU:HD13 1.97 0.471:A:68:LEU:HD12 1:A:83:PHE:CE1 2.49 0.471:B:222:ARG:NH1 1:B:222:ARG:HG2 2.27 0.471:C:211:GLY:HA2 1:C:229:THR:O 2.14 0.471:D:19:GLY:HA2 1:D:158:LEU:CD1 2.44 0.471:B:83:PHE:CZ 1:B:112:ALA:HA 2.49 0.471:B:230:ARG:O 1:B:233:LEU:HB2 2.15 0.471:A:21:GLU:OE2 1:A:71:HIS:NE2 2.40 0.471:C:69:GLY:HA2 1:C:117:SER:O 2.14 0.471:B:59:LEU:HG 1:B:62:ILE:HD11 1.97 0.47

1:D:212:ILE:HD12 1:D:231:VAL:HG22 1.97 0.471:A:165:PHE:CZ 1:D:165:PHE:HB2 2.51 0.461:D:197:GLY:HA3 3:D:248:HOH:O 2.16 0.461:A:51:PHE:CE1 1:A:107:GLN:HB2 2.50 0.461:A:57:HIS:NE2 1:A:195:SER:HB3 2.31 0.461:A:27:ARG:O 1:A:30:MET:HB2 2.14 0.46

1:D:45:THR:HG22 1:D:47:ILE:CD1 2.46 0.461:A:77:GLU:HB2 1:A:80:GLN:HG3 1.97 0.461:B:27:ARG:HG2 1:B:139:MET:CE 2.45 0.461:B:68:LEU:O 1:B:80:GLN:HA 2.15 0.46

1:A:186(B):ARG:H 1:A:186(B):ARG:HG2 1.45 0.461:B:187:LYS:HD2 1:B:220(A):ALA:O 2.15 0.461:C:45:THR:OG1 1:C:198:PRO:HB3 2.15 0.461:C:57:HIS:NE2 1:C:195:SER:HB3 2.30 0.461:D:182:CYS:HB3 1:D:225:PRO:HB2 1.97 0.461:D:17:VAL:HG23 1:D:191:CYS:HB2 1.97 0.461:D:83:PHE:CZ 1:D:112:ALA:HA 2.51 0.461:C:59:LEU:N 1:C:59:LEU:HD23 2.31 0.45

1:B:184:PHE:HE2 1:B:186:PRO:HA 1.81 0.45Continued on next page...

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Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:C:187:LYS:CG 1:C:220(A):ALA:HB1 2.44 0.451:D:208:ILE:HD13 3:D:295:HOH:O 2.16 0.451:A:56:ALA:HA 1:A:104:LEU:HB2 1.99 0.451:C:212:ILE:HB 1:C:229:THR:HB 1.99 0.451:A:101:ASN:ND2 1:A:234:TYR:OH 2.44 0.451:B:202:ASP:O 1:B:208:ILE:HD12 2.17 0.451:A:35:MET:HB3 1:A:35:MET:HE3 1.59 0.45

1:C:186(B):ARG:NH1 1:C:186(B):ARG:HG2 2.32 0.451:C:61:ASP:N 1:C:61:ASP:OD1 2.50 0.45

1:B:101:ASN:HA 1:B:234:TYR:OH 2.17 0.451:B:83:PHE:CB 1:B:108:LEU:HD22 2.46 0.451:B:72:ASN:HA 1:B:153:GLN:O 2.17 0.451:C:74:ARG:HD2 1:C:153:GLN:HE21 1.82 0.451:A:95:ASP:HB3 1:A:100:LEU:HB2 1.99 0.441:A:198:PRO:CB 1:A:209:ILE:HD12 2.45 0.441:C:56:ALA:N 1:C:102:ASP:OD1 2.50 0.441:D:51:PHE:CZ 1:D:107:GLN:HG3 2.52 0.441:B:100:LEU:HA 1:B:100:LEU:HD23 1.76 0.441:B:19:GLY:HA2 1:B:158:LEU:HD13 2.00 0.441:B:57:HIS:NE2 1:B:195:SER:HB3 2.33 0.441:B:83:PHE:HB2 1:B:108:LEU:HD22 2.00 0.441:D:61:ASP:O 1:D:62:ILE:HG13 2.17 0.44

1:D:105:LEU:HD12 1:D:105:LEU:HA 1.68 0.441:B:234:TYR:O 1:B:238:ILE:HG13 2.18 0.441:B:77:GLU:HB2 1:B:80:GLN:CG 2.41 0.441:C:223:LEU:HD13 1:C:224:PHE:CZ 2.53 0.441:D:230:ARG:HD2 1:D:233:LEU:HD21 1.99 0.44

1:A:186(A):ARG:HB2 1:A:186(A):ARG:HE 1.57 0.431:B:185:VAL:HG11 1:B:188:ALA:HB3 1.99 0.431:B:137:LEU:HB3 1:B:200:ILE:HD11 2.00 0.431:C:95:ASP:O 1:C:99:LYS:N 2.52 0.43

1:A:238:ILE:HD13 1:A:238:ILE:HG21 1.67 0.431:C:20:HIS:O 1:C:157:GLU:N 2.40 0.43

1:D:142:GLY:HA2 1:D:193:GLY:HA3 2.00 0.431:D:235:VAL:O 1:D:239:ARG:HG3 2.18 0.431:B:63:PRO:CB 1:B:63(C):LEU:HD13 2.45 0.43

1:B:137:LEU:HD12 1:B:137:LEU:HA 1.85 0.431:A:142:GLY:HA2 1:A:193:GLY:HA3 2.01 0.431:D:77:GLU:HA 1:D:78:PRO:HD3 1.82 0.431:A:75:THR:HG22 1:A:76:GLN:N 2.34 0.431:C:197:GLY:O 1:C:212:ILE:HA 2.19 0.43

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Atom-1 Atom-2Interatomicdistance (Å)

Clashoverlap (Å)

1:D:143:ARG:HB3 1:D:191:CYS:SG 2.59 0.431:B:113:ASN:HD22 1:B:113:ASN:HA 1.76 0.421:C:198:PRO:HB2 1:C:200:ILE:HD13 2.00 0.421:D:27:ARG:HB3 1:D:27:ARG:HE 1.70 0.421:D:62:ILE:HA 1:D:63:PRO:HD3 1.89 0.42

1:A:208:ILE:HG23 1:A:208:ILE:HD13 1.55 0.421:B:242:LEU:N 1:B:242:LEU:HD23 2.34 0.421:D:59:LEU:HA 1:D:59:LEU:HD12 1.76 0.421:A:100:LEU:HA 1:A:179:HIS:CE1 2.54 0.421:C:198:PRO:HB2 1:C:200:ILE:CD1 2.50 0.421:C:75:THR:HG22 1:C:76:GLN:N 2.34 0.421:D:182:CYS:HB3 1:D:225:PRO:CB 2.50 0.421:B:48:HIS:CG 1:B:49:PRO:HD2 2.55 0.411:C:223:LEU:HA 1:C:223:LEU:HD23 1.49 0.41

1:B:186(B):ARG:HB2 1:B:186(B):ARG:HE 1.68 0.411:C:36:ARG:HA 1:C:65:ASN:HB2 2.02 0.411:D:45:THR:HG21 1:D:209:ILE:HG21 2.01 0.411:C:94:TYR:HA 1:C:101:ASN:HB2 2.03 0.411:D:217:ILE:HD11 1:D:227:PHE:CE1 2.56 0.411:D:60:ARG:HA 1:D:60:ARG:HD2 1.65 0.411:B:179:HIS:HB2 3:B:273:HOH:O 2.19 0.411:D:83:PHE:HZ 1:D:112:ALA:HA 1.85 0.411:B:88:VAL:HA 1:B:105:LEU:O 2.20 0.411:D:217:ILE:O 1:D:219:GLY:N 2.45 0.411:A:68:LEU:O 1:A:80:GLN:HA 2.21 0.411:B:83:PHE:HZ 1:B:112:ALA:HA 1.85 0.411:C:16:ILE:O 1:C:144:VAL:HG12 2.20 0.411:A:142:GLY:N 1:A:194:ASP:OD1 2.51 0.41

1:A:208:ILE:HD12 1:A:208:ILE:HG21 1.74 0.401:B:114:LEU:HA 1:B:118:VAL:O 2.20 0.401:B:155:LEU:HD12 1:B:155:LEU:HA 1.84 0.401:D:52:VAL:HG21 1:D:66:VAL:CG1 2.49 0.401:A:207:GLY:N 2:E:2:FUC:O4 2.43 0.40

1:B:166:PHE:HD2 1:C:165:PHE:CE1 2.29 0.401:B:27:ARG:HG3 1:B:29:TYR:OH 2.21 0.401:D:29:TYR:HA 1:D:119:ALA:O 2.22 0.40

1:B:229:THR:HG23 3:B:291:HOH:O 2.22 0.40

There are no symmetry-related clashes.

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5.3 Torsion angles iO

5.3.1 Protein backbone iO

In the following table, the Percentiles column shows the percent Ramachandran outliers of thechain as a percentile score with respect to all X-ray entries followed by that with respect to entriesof similar resolution.

The Analysed column shows the number of residues for which the backbone conformation wasanalysed, and the total number of residues.

Mol Chain Analysed Favoured Allowed Outliers Percentiles

1 A 219/221 (99%) 204 (93%) 14 (6%) 1 (0%) 29 31

1 B 219/221 (99%) 197 (90%) 20 (9%) 2 (1%) 17 16

1 C 219/221 (99%) 201 (92%) 17 (8%) 1 (0%) 29 31

1 D 219/221 (99%) 205 (94%) 13 (6%) 1 (0%) 29 31

All All 876/884 (99%) 807 (92%) 64 (7%) 5 (1%) 25 26

All (5) Ramachandran outliers are listed below:

Mol Chain Res Type1 B 151 PRO1 C 146 ALA1 D 151 PRO1 A 150 PRO1 B 39 SER

5.3.2 Protein sidechains iO

In the following table, the Percentiles column shows the percent sidechain outliers of the chain as apercentile score with respect to all X-ray entries followed by that with respect to entries of similarresolution.

The Analysed column shows the number of residues for which the sidechain conformation wasanalysed, and the total number of residues.

Mol Chain Analysed Rotameric Outliers Percentiles

1 A 187/187 (100%) 166 (89%) 21 (11%) 6 5

1 B 187/187 (100%) 161 (86%) 26 (14%) 3 3

1 C 187/187 (100%) 162 (87%) 25 (13%) 4 3

1 D 187/187 (100%) 164 (88%) 23 (12%) 4 4

All All 748/748 (100%) 653 (87%) 95 (13%) 4 3

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All (95) residues with a non-rotameric sidechain are listed below:

Mol Chain Res Type1 A 30 MET1 A 35 MET1 A 60 ARG1 A 61 ASP1 A 63(C) LEU1 A 74 ARG1 A 81 GLN1 A 90 LEU1 A 92 ASN1 A 93 ASN1 A 117 SER1 A 143 ARG1 A 148 ASP1 A 177 ARG1 A 186(A) ARG1 A 186(B) ARG1 A 195 SER1 A 208 ILE1 A 213 ASP1 A 221 THR1 A 223 LEU1 B 27 ARG1 B 30 MET1 B 35 MET1 B 47 ILE1 B 50 SER1 B 60 ARG1 B 61 ASP1 B 63(C) LEU1 B 76 GLN1 B 80 GLN1 B 90 LEU1 B 93 ASN1 B 139 MET1 B 147 HIS1 B 161 THR1 B 166 PHE1 B 177 ARG1 B 181 ILE1 B 186(B) ARG1 B 187 LYS1 B 195 SER

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Mol Chain Res Type1 B 213 ASP1 B 221 THR1 B 222 ARG1 B 230 ARG1 B 239 ARG1 C 23 GLN1 C 34 GLN1 C 35 MET1 C 36 ARG1 C 38(A) ASN1 C 61 ASP1 C 75 THR1 C 76 GLN1 C 90 LEU1 C 92 ASN1 C 117 SER1 C 125 GLN1 C 135 GLN1 C 147 HIS1 C 148 ASP1 C 165 PHE1 C 177 ARG1 C 186(A) ARG1 C 195 SER1 C 213 ASP1 C 214 SER1 C 223 LEU1 C 240 SER1 C 242 LEU1 C 243 ARG1 D 16 ILE1 D 23 GLN1 D 27 ARG1 D 35 MET1 D 36 ARG1 D 47 ILE1 D 60 ARG1 D 63(B) ARG1 D 75 THR1 D 93 ASN1 D 104 LEU1 D 113 ASN

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Mol Chain Res Type1 D 135 GLN1 D 143 ARG1 D 154 VAL1 D 166 PHE1 D 177 ARG1 D 186(A) ARG1 D 186(B) ARG1 D 195 SER1 D 222 ARG1 D 224 PHE1 D 243 ARG

Some sidechains can be �ipped to improve hydrogen bonding and reduce clashes. All (29) suchsidechains are listed below:

Mol Chain Res Type1 A 40 HIS1 A 63(A) GLN1 A 65 ASN1 A 92 ASN1 A 93 ASN1 A 101 ASN1 A 153 GLN1 A 179 HIS1 A 210 GLN1 B 34 GLN1 B 65 ASN1 B 76 GLN1 B 80 GLN1 B 113 ASN1 B 210 GLN1 C 38(A) ASN1 C 63(A) GLN1 C 65 ASN1 C 210 GLN1 D 23 GLN1 D 48 HIS1 D 63(A) GLN1 D 80 GLN1 D 87 GLN1 D 101 ASN1 D 113 ASN1 D 135 GLN

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Mol Chain Res Type1 D 179 HIS1 D 210 GLN

5.3.3 RNA iO

There are no RNA molecules in this entry.

5.4 Non-standard residues in protein, DNA, RNA chains iO

There are no non-standard protein/DNA/RNA residues in this entry.

5.5 Carbohydrates iO

8 monosaccharides are modelled in this entry.

In the following table, the Counts columns list the number of bonds (or angles) for which Mogulstatistics could be retrieved, the number of bonds (or angles) that are observed in the model andthe number of bonds (or angles) that are de�ned in the Chemical Component Dictionary. TheLink column lists molecule types, if any, to which the group is linked. The Z score for a bondlength (or angle) is the number of standard deviations the observed value is removed from theexpected value. A bond length (or angle) with |Z| > 2 is considered an outlier worth inspection.RMSZ is the root-mean-square of all Z scores of the bond lengths (or angles).

Mol Type Chain Res LinkBond lengths Bond angles

Counts RMSZ #|Z| > 2 Counts RMSZ #|Z| > 2

2 NAG E 1 1,2 14,14,15 1.47 2 (14%) 17,19,21 1.95 6 (35%)

2 FUC E 2 2 10,10,11 0.63 0 14,14,16 2.61 9 (64%)

2 NAG F 1 1,2 14,14,15 1.33 2 (14%) 17,19,21 2.75 8 (47%)

2 FUC F 2 2 10,10,11 0.78 0 14,14,16 2.96 6 (42%)

2 NAG G 1 1,2 14,14,15 1.60 2 (14%) 17,19,21 1.65 4 (23%)

2 FUC G 2 2 10,10,11 0.85 0 14,14,16 1.31 3 (21%)

2 NAG H 1 1,2 14,14,15 1.65 3 (21%) 17,19,21 2.02 6 (35%)

2 FUC H 2 2 10,10,11 0.71 0 14,14,16 2.49 6 (42%)

In the following table, the Chirals column lists the number of chiral outliers, the number of chiralcenters analysed, the number of these observed in the model and the number de�ned in theChemical Component Dictionary. Similar counts are reported in the Torsion and Rings columns.'-' means no outliers of that kind were identi�ed.

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Mol Type Chain Res Link Chirals Torsions Rings2 NAG E 1 1,2 - 4/6/23/26 0/1/1/12 FUC E 2 2 - - 0/1/1/12 NAG F 1 1,2 - 2/6/23/26 0/1/1/12 FUC F 2 2 - - 0/1/1/12 NAG G 1 1,2 - 4/6/23/26 0/1/1/12 FUC G 2 2 - - 0/1/1/12 NAG H 1 1,2 - 4/6/23/26 0/1/1/12 FUC H 2 2 - - 0/1/1/1

All (9) bond length outliers are listed below:

Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)2 H 1 NAG C8-C7 4.53 1.60 1.502 G 1 NAG C8-C7 4.01 1.58 1.502 E 1 NAG C8-C7 3.87 1.58 1.502 F 1 NAG C8-C7 2.63 1.56 1.502 F 1 NAG O5-C1 -2.62 1.39 1.432 E 1 NAG O5-C1 -2.53 1.39 1.432 H 1 NAG O5-C1 -2.43 1.39 1.432 H 1 NAG O7-C7 2.12 1.28 1.232 G 1 NAG C2-N2 2.04 1.49 1.46

All (48) bond angle outliers are listed below:

Mol Chain Res Type Atoms Z Observed(o) Ideal(o)2 F 2 FUC O5-C1-C2 7.59 122.48 110.772 F 1 NAG O5-C5-C6 -6.12 97.61 107.202 H 2 FUC O5-C1-C2 5.98 120.00 110.772 E 2 FUC O5-C1-C2 5.87 119.84 110.772 F 2 FUC C1-C2-C3 -4.57 104.05 109.672 F 1 NAG C3-C4-C5 -4.50 102.21 110.242 G 1 NAG O5-C5-C6 -3.99 100.95 107.202 H 1 NAG C1-O5-C5 -3.74 107.12 112.192 E 2 FUC O4-C4-C3 3.71 118.92 110.352 E 1 NAG C4-C3-C2 3.70 116.44 111.022 F 1 NAG O4-C4-C5 3.63 118.32 109.302 F 1 NAG O7-C7-C8 3.60 128.75 122.062 H 1 NAG O5-C5-C6 -3.48 101.75 107.202 H 1 NAG C4-C3-C2 3.46 116.09 111.022 E 1 NAG O5-C5-C6 -3.45 101.80 107.202 F 2 FUC C3-C4-C5 3.33 114.95 109.772 H 1 NAG O4-C4-C5 3.30 117.48 109.30

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Mol Chain Res Type Atoms Z Observed(o) Ideal(o)2 F 2 FUC C6-C5-C4 -3.27 107.02 113.072 H 2 FUC O4-C4-C3 3.27 117.91 110.352 G 1 NAG C2-N2-C7 3.15 127.38 122.902 E 2 FUC O2-C2-C1 3.08 115.44 109.152 F 1 NAG C8-C7-N2 -3.07 110.91 116.102 G 1 NAG C1-C2-N2 2.91 115.45 110.492 E 2 FUC O5-C5-C6 2.88 113.52 107.332 E 1 NAG O4-C4-C5 2.86 116.40 109.302 F 1 NAG O4-C4-C3 -2.84 103.79 110.352 E 1 NAG C2-N2-C7 2.81 126.91 122.902 F 2 FUC O5-C5-C6 2.79 113.33 107.332 G 2 FUC C2-C3-C4 2.75 115.65 110.892 H 2 FUC C2-C3-C4 2.51 115.24 110.892 H 2 FUC O3-C3-C2 2.49 114.75 109.992 E 2 FUC C2-C3-C4 2.43 115.10 110.892 F 1 NAG C6-C5-C4 2.41 118.65 113.002 E 2 FUC C6-C5-C4 -2.37 108.69 113.072 G 1 NAG O4-C4-C5 2.36 115.16 109.302 E 1 NAG C1-C2-N2 -2.34 106.50 110.492 H 1 NAG C2-N2-C7 2.31 126.19 122.902 H 1 NAG C1-C2-N2 -2.25 106.65 110.492 E 2 FUC C3-C4-C5 2.22 113.23 109.772 E 2 FUC O3-C3-C2 2.21 114.22 109.992 H 2 FUC C1-C2-C3 -2.20 106.96 109.672 H 2 FUC O2-C2-C1 2.19 113.62 109.152 G 2 FUC C6-C5-C4 2.18 117.09 113.072 F 1 NAG C1-O5-C5 -2.15 109.28 112.192 G 2 FUC O4-C4-C3 2.15 115.32 110.352 E 2 FUC C1-C2-C3 -2.10 107.09 109.672 F 2 FUC O2-C2-C1 2.06 113.37 109.152 E 1 NAG C1-O5-C5 -2.03 109.44 112.19

There are no chirality outliers.

All (14) torsion outliers are listed below:

Mol Chain Res Type Atoms2 E 1 NAG O7-C7-N2-C22 G 1 NAG O5-C5-C6-O62 E 1 NAG C8-C7-N2-C22 H 1 NAG C8-C7-N2-C22 H 1 NAG O7-C7-N2-C22 G 1 NAG C4-C5-C6-O6

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Mol Chain Res Type Atoms2 F 1 NAG O5-C5-C6-O62 G 1 NAG O7-C7-N2-C22 E 1 NAG O5-C5-C6-O62 H 1 NAG O5-C5-C6-O62 F 1 NAG C4-C5-C6-O62 G 1 NAG C8-C7-N2-C22 H 1 NAG C4-C5-C6-O62 E 1 NAG C4-C5-C6-O6

There are no ring outliers.

4 monomers are involved in 5 short contacts:

Mol Chain Res Type Clashes Symm-Clashes2 F 2 FUC 2 02 G 2 FUC 1 02 E 2 FUC 1 02 H 2 FUC 1 0

The following is a two-dimensional graphical depiction of Mogul quality analysis of bond lengths,bond angles, torsion angles, and ring geometry for oligosaccharide.

Oligosaccharide Chain E

Bond lengths Bond angles

Torsions Rings

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Oligosaccharide Chain F

Bond lengths Bond angles

Torsions Rings

Oligosaccharide Chain G

Bond lengths Bond angles

Torsions Rings

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Oligosaccharide Chain H

Bond lengths Bond angles

Torsions Rings

5.6 Ligand geometry iO

There are no ligands in this entry.

5.7 Other polymers iO

There are no such residues in this entry.

5.8 Polymer linkage issues iO

There are no chain breaks in this entry.

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6 Fit of model and data iO

6.1 Protein, DNA and RNA chains iO

Unable to reproduce the depositors R factor - this section is therefore empty.

6.2 Non-standard residues in protein, DNA, RNA chains iO

Unable to reproduce the depositors R factor - this section is therefore empty.

6.3 Carbohydrates iO

Unable to reproduce the depositors R factor - this section is therefore empty.

The following is a graphical depiction of the model �t to experimental electron density for oligosac-charide. Each �t is shown from di�erent orientation to approximate a three-dimensional view.

Electron density around Chain E:

2mFo-DFc (at 0.7 rmsd) in gray

mFo-DFc (at 3 rmsd) in purple (negative)

and green (positive)

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Electron density around Chain F:

2mFo-DFc (at 0.7 rmsd) in gray

mFo-DFc (at 3 rmsd) in purple (negative)

and green (positive)

Electron density around Chain G:

2mFo-DFc (at 0.7 rmsd) in gray

mFo-DFc (at 3 rmsd) in purple (negative)

and green (positive)

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Electron density around Chain H:

2mFo-DFc (at 0.7 rmsd) in gray

mFo-DFc (at 3 rmsd) in purple (negative)

and green (positive)

6.4 Ligands iO

Unable to reproduce the depositors R factor - this section is therefore empty.

6.5 Other polymers iO

Unable to reproduce the depositors R factor - this section is therefore empty.