full wwpdb em map/model validation report ifiles.rcsb.org/pub/pdb/validation_reports/nb/6nb7/... ·...

Full wwPDB EM Validation Report i○

Dec 15, 2020 – 02:58 PM EST

PDB ID : 6NB7EMDB ID : EMD-0404

Title : SARS-CoV complex with human neutralizing S230 antibody Fab fragment(state 2)

Authors : Walls, A.C.; Xiong, X.; Park, Y.J.; Tortorici, M.A.; Snijder, S.; Quispe, J.;Cameroni, E.; Gopal, R.; Mian, D.; Lanzavecchia, A.; Zambon, M.; Rey,F.A.; Corti, D.; Veesler, D.; Seattle Structural Genomics Center for InfectiousDisease (SSGCID)

Deposited on : 2018-12-06Resolution : 4.50 Å(reported)

This is a Full wwPDB EM 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/EMValidationReportHelpwith specific help available everywhere you see the i○ symbol.

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

EMDB validation analysis : 0.0.0.dev61Mogul : 1.8.5 (274361), CSD as541be (2020)

MolProbity : 4.02b-467Percentile statistics : 20191225.v01 (using entries in the PDB archive December 25th 2019)

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

Validation Pipeline (wwPDB-VP) : 2.15.1

https://www.wwpdb.org/validation/2017/EMValidationReportHelp



https://www.wwpdb.org/validation/2017/EMValidationReportHelp#references

Full wwPDB EM Validation Report EMD-0404, 6NB7

1 Overall quality at a glance i○

The following experimental techniques were used to determine the structure:ELECTRON MICROSCOPY

The reported resolution of this entry is 4.50 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.

Metric Whole archive(#Entries)

EM structures(#Entries)

Ramachandran outliers 154571 4023Sidechain outliers 154315 3826

The table below summarises the geometric issues observed across the polymeric chains and their fitto the map. The red, orange, yellow and green segments of the bar indicate the fraction of residuesthat contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria respectively. A greysegment represents the fraction of residues that are not modelled. The numeric value for eachfraction is indicated below the corresponding segment, with a dot representing fractions <=5%The upper red bar (where present) indicates the fraction of residues that have poor fit to the EMmap (all-atom inclusion < 40%). The numeric value is given above the bar.

Mol Chain Length Quality of chain

1 A 1263

1 B 1263

1 C 1263

2 D 127

2 G 127

2 H 127

3 E 112

3 I 112

3 L 112Continued on next page...

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#overall_quality


Continued from previous page...Mol Chain Length Quality of chain

4 F 3

4 J 3

4 K 3

4 M 3

4 N 3

4 O 3

4 Q 3

4 V 3

4 X 3

4 Y 3

4 Z 3

4 a 3

4 c 3

4 e 3

4 h 3

4 j 3

4 l 3

4 m 3

4 n 3

4 r 3

4 t 3

5 P 5

5 R 5

5 S 5

5 U 5Continued on next page...


Continued from previous page...Mol Chain Length Quality of chain

5 d 5

5 q 5

6 T 4

6 s 4

7 W 2

7 b 2

7 i 2

7 k 2

7 o 2

7 p 2

8 f 4

8 g 4


2 Entry composition i○

There are 9 unique types of molecules in this entry. The entry contains 24718 atoms, of which 0are hydrogens and 0 are deuteriums.

In the tables below, the AltConf column contains the number of residues with at least one atomin alternate conformation and the Trace column contains the number of residues modelled with atmost 2 atoms.

• Molecule 1 is a protein called Spike glycoprotein.

Mol Chain Residues Atoms AltConf Trace

1 A 1049 Total C N O S6609 4147 1200 1223 39 0 0

1 B 1032 Total C N O S6428 4027 1171 1191 39 0 0

1 C 1048 Total C N O S6394 4018 1167 1172 37 0 0

There are 261 discrepancies between the modelled and reference sequences:

Chain Residue Modelled Actual Comment ReferenceA -18 MET - initiating methionine UNP P59594A -17 GLY - expression tag UNP P59594A -16 ILE - expression tag UNP P59594A -15 LEU - expression tag UNP P59594A -14 PRO - expression tag UNP P59594A -13 SER - expression tag UNP P59594A -12 PRO - expression tag UNP P59594A -11 GLY - expression tag UNP P59594A -10 MET - expression tag UNP P59594A -9 PRO - expression tag UNP P59594A -8 ALA - expression tag UNP P59594A -7 LEU - expression tag UNP P59594A -6 LEU - expression tag UNP P59594A -5 SER - expression tag UNP P59594A -4 LEU - expression tag UNP P59594A -3 VAL - expression tag UNP P59594A -2 SER - expression tag UNP P59594A -1 LEU - expression tag UNP P59594A 0 LEU - expression tag UNP P59594A 1 SER - expression tag UNP P59594A 2 VAL - expression tag UNP P59594A 3 LEU - expression tag UNP P59594A 4 LEU - expression tag UNP P59594A 5 MET - expression tag UNP P59594

Continued on next page...

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#entry_composition


Continued from previous page...Chain Residue Modelled Actual Comment Reference

A 6 GLY - expression tag UNP P59594A 7 CYS - expression tag UNP P59594A 8 VAL - expression tag UNP P59594A 9 ALA - expression tag UNP P59594A 10 GLU - expression tag UNP P59594A 11 THR - expression tag UNP P59594A 12 GLY - expression tag UNP P59594A 13 THR - expression tag UNP P59594A 77 ASP GLY conflict UNP P59594A 244 THR ILE conflict UNP P59594A 968 PRO LYS conflict UNP P59594A 969 PRO VAL conflict UNP P59594A 1194 GLY - expression tag UNP P59594A 1195 SER - expression tag UNP P59594A 1196 GLY - expression tag UNP P59594A 1197 ARG - expression tag UNP P59594A 1198 GLU - expression tag UNP P59594A 1199 ASN - expression tag UNP P59594A 1200 LEU - expression tag UNP P59594A 1201 TYR - expression tag UNP P59594A 1202 PHE - expression tag UNP P59594A 1203 GLN - expression tag UNP P59594A 1204 GLY - expression tag UNP P59594A 1205 GLY - expression tag UNP P59594A 1206 GLY - expression tag UNP P59594A 1207 GLY - expression tag UNP P59594A 1208 SER - expression tag UNP P59594A 1209 GLY - expression tag UNP P59594A 1210 TYR - expression tag UNP P59594A 1211 ILE - expression tag UNP P59594A 1212 PRO - expression tag UNP P59594A 1213 GLU - expression tag UNP P59594A 1214 ALA - expression tag UNP P59594A 1215 PRO - expression tag UNP P59594A 1216 ARG - expression tag UNP P59594A 1217 ASP - expression tag UNP P59594A 1218 GLY - expression tag UNP P59594A 1219 GLN - expression tag UNP P59594A 1220 ALA - expression tag UNP P59594A 1221 TYR - expression tag UNP P59594A 1222 VAL - expression tag UNP P59594A 1223 ARG - expression tag UNP P59594




A 1224 LYS - expression tag UNP P59594A 1225 ASP - expression tag UNP P59594A 1226 GLY - expression tag UNP P59594A 1227 GLU - expression tag UNP P59594A 1228 TRP - expression tag UNP P59594A 1229 VAL - expression tag UNP P59594A 1230 LEU - expression tag UNP P59594A 1231 LEU - expression tag UNP P59594A 1232 SER - expression tag UNP P59594A 1233 THR - expression tag UNP P59594A 1234 PHE - expression tag UNP P59594A 1235 LEU - expression tag UNP P59594A 1236 GLY - expression tag UNP P59594A 1237 HIS - expression tag UNP P59594A 1238 HIS - expression tag UNP P59594A 1239 HIS - expression tag UNP P59594A 1240 HIS - expression tag UNP P59594A 1241 HIS - expression tag UNP P59594A 1242 HIS - expression tag UNP P59594A 1243 HIS - expression tag UNP P59594A 1244 HIS - expression tag UNP P59594B -18 MET - initiating methionine UNP P59594B -17 GLY - expression tag UNP P59594B -16 ILE - expression tag UNP P59594B -15 LEU - expression tag UNP P59594B -14 PRO - expression tag UNP P59594B -13 SER - expression tag UNP P59594B -12 PRO - expression tag UNP P59594B -11 GLY - expression tag UNP P59594B -10 MET - expression tag UNP P59594B -9 PRO - expression tag UNP P59594B -8 ALA - expression tag UNP P59594B -7 LEU - expression tag UNP P59594B -6 LEU - expression tag UNP P59594B -5 SER - expression tag UNP P59594B -4 LEU - expression tag UNP P59594B -3 VAL - expression tag UNP P59594B -2 SER - expression tag UNP P59594B -1 LEU - expression tag UNP P59594B 0 LEU - expression tag UNP P59594B 1 SER - expression tag UNP P59594B 2 VAL - expression tag UNP P59594




B 3 LEU - expression tag UNP P59594B 4 LEU - expression tag UNP P59594B 5 MET - expression tag UNP P59594B 6 GLY - expression tag UNP P59594B 7 CYS - expression tag UNP P59594B 8 VAL - expression tag UNP P59594B 9 ALA - expression tag UNP P59594B 10 GLU - expression tag UNP P59594B 11 THR - expression tag UNP P59594B 12 GLY - expression tag UNP P59594B 13 THR - expression tag UNP P59594B 77 ASP GLY conflict UNP P59594B 244 THR ILE conflict UNP P59594B 968 PRO LYS conflict UNP P59594B 969 PRO VAL conflict UNP P59594B 1194 GLY - expression tag UNP P59594B 1195 SER - expression tag UNP P59594B 1196 GLY - expression tag UNP P59594B 1197 ARG - expression tag UNP P59594B 1198 GLU - expression tag UNP P59594B 1199 ASN - expression tag UNP P59594B 1200 LEU - expression tag UNP P59594B 1201 TYR - expression tag UNP P59594B 1202 PHE - expression tag UNP P59594B 1203 GLN - expression tag UNP P59594B 1204 GLY - expression tag UNP P59594B 1205 GLY - expression tag UNP P59594B 1206 GLY - expression tag UNP P59594B 1207 GLY - expression tag UNP P59594B 1208 SER - expression tag UNP P59594B 1209 GLY - expression tag UNP P59594B 1210 TYR - expression tag UNP P59594B 1211 ILE - expression tag UNP P59594B 1212 PRO - expression tag UNP P59594B 1213 GLU - expression tag UNP P59594B 1214 ALA - expression tag UNP P59594B 1215 PRO - expression tag UNP P59594B 1216 ARG - expression tag UNP P59594B 1217 ASP - expression tag UNP P59594B 1218 GLY - expression tag UNP P59594B 1219 GLN - expression tag UNP P59594B 1220 ALA - expression tag UNP P59594




B 1221 TYR - expression tag UNP P59594B 1222 VAL - expression tag UNP P59594B 1223 ARG - expression tag UNP P59594B 1224 LYS - expression tag UNP P59594B 1225 ASP - expression tag UNP P59594B 1226 GLY - expression tag UNP P59594B 1227 GLU - expression tag UNP P59594B 1228 TRP - expression tag UNP P59594B 1229 VAL - expression tag UNP P59594B 1230 LEU - expression tag UNP P59594B 1231 LEU - expression tag UNP P59594B 1232 SER - expression tag UNP P59594B 1233 THR - expression tag UNP P59594B 1234 PHE - expression tag UNP P59594B 1235 LEU - expression tag UNP P59594B 1236 GLY - expression tag UNP P59594B 1237 HIS - expression tag UNP P59594B 1238 HIS - expression tag UNP P59594B 1239 HIS - expression tag UNP P59594B 1240 HIS - expression tag UNP P59594B 1241 HIS - expression tag UNP P59594B 1242 HIS - expression tag UNP P59594B 1243 HIS - expression tag UNP P59594B 1244 HIS - expression tag UNP P59594C -18 MET - initiating methionine UNP P59594C -17 GLY - expression tag UNP P59594C -16 ILE - expression tag UNP P59594C -15 LEU - expression tag UNP P59594C -14 PRO - expression tag UNP P59594C -13 SER - expression tag UNP P59594C -12 PRO - expression tag UNP P59594C -11 GLY - expression tag UNP P59594C -10 MET - expression tag UNP P59594C -9 PRO - expression tag UNP P59594C -8 ALA - expression tag UNP P59594C -7 LEU - expression tag UNP P59594C -6 LEU - expression tag UNP P59594C -5 SER - expression tag UNP P59594C -4 LEU - expression tag UNP P59594C -3 VAL - expression tag UNP P59594C -2 SER - expression tag UNP P59594C -1 LEU - expression tag UNP P59594




C 0 LEU - expression tag UNP P59594C 1 SER - expression tag UNP P59594C 2 VAL - expression tag UNP P59594C 3 LEU - expression tag UNP P59594C 4 LEU - expression tag UNP P59594C 5 MET - expression tag UNP P59594C 6 GLY - expression tag UNP P59594C 7 CYS - expression tag UNP P59594C 8 VAL - expression tag UNP P59594C 9 ALA - expression tag UNP P59594C 10 GLU - expression tag UNP P59594C 11 THR - expression tag UNP P59594C 12 GLY - expression tag UNP P59594C 13 THR - expression tag UNP P59594C 77 ASP GLY conflict UNP P59594C 244 THR ILE conflict UNP P59594C 968 PRO LYS conflict UNP P59594C 969 PRO VAL conflict UNP P59594C 1194 GLY - expression tag UNP P59594C 1195 SER - expression tag UNP P59594C 1196 GLY - expression tag UNP P59594C 1197 ARG - expression tag UNP P59594C 1198 GLU - expression tag UNP P59594C 1199 ASN - expression tag UNP P59594C 1200 LEU - expression tag UNP P59594C 1201 TYR - expression tag UNP P59594C 1202 PHE - expression tag UNP P59594C 1203 GLN - expression tag UNP P59594C 1204 GLY - expression tag UNP P59594C 1205 GLY - expression tag UNP P59594C 1206 GLY - expression tag UNP P59594C 1207 GLY - expression tag UNP P59594C 1208 SER - expression tag UNP P59594C 1209 GLY - expression tag UNP P59594C 1210 TYR - expression tag UNP P59594C 1211 ILE - expression tag UNP P59594C 1212 PRO - expression tag UNP P59594C 1213 GLU - expression tag UNP P59594C 1214 ALA - expression tag UNP P59594C 1215 PRO - expression tag UNP P59594C 1216 ARG - expression tag UNP P59594C 1217 ASP - expression tag UNP P59594




C 1218 GLY - expression tag UNP P59594C 1219 GLN - expression tag UNP P59594C 1220 ALA - expression tag UNP P59594C 1221 TYR - expression tag UNP P59594C 1222 VAL - expression tag UNP P59594C 1223 ARG - expression tag UNP P59594C 1224 LYS - expression tag UNP P59594C 1225 ASP - expression tag UNP P59594C 1226 GLY - expression tag UNP P59594C 1227 GLU - expression tag UNP P59594C 1228 TRP - expression tag UNP P59594C 1229 VAL - expression tag UNP P59594C 1230 LEU - expression tag UNP P59594C 1231 LEU - expression tag UNP P59594C 1232 SER - expression tag UNP P59594C 1233 THR - expression tag UNP P59594C 1234 PHE - expression tag UNP P59594C 1235 LEU - expression tag UNP P59594C 1236 GLY - expression tag UNP P59594C 1237 HIS - expression tag UNP P59594C 1238 HIS - expression tag UNP P59594C 1239 HIS - expression tag UNP P59594C 1240 HIS - expression tag UNP P59594C 1241 HIS - expression tag UNP P59594C 1242 HIS - expression tag UNP P59594C 1243 HIS - expression tag UNP P59594C 1244 HIS - expression tag UNP P59594

• Molecule 2 is a protein called S230 heavy chain.


2 D 123 Total C N O S613 365 123 123 2 0 0

2 G 123 Total C N O S613 365 123 123 2 0 0

2 H 123 Total C N O S613 365 123 123 2 0 0

• Molecule 3 is a protein called S230 light chain.



3 E 110 Total C N O S557 335 110 110 2 0 0

3 I 110 Total C N O S557 335 110 110 2 0 0

3 L 110 Total C N O S557 335 110 110 2 0 0

• Molecule 4 is an oligosaccharide called beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose.


4 F 3 Total C N O39 22 2 15 0 0

4 J 3 Total C N O39 22 2 15 0 0

4 K 3 Total C N O39 22 2 15 0 0

4 M 3 Total C N O39 22 2 15 0 0

4 N 3 Total C N O39 22 2 15 0 0

4 O 3 Total C N O39 22 2 15 0 0

4 Q 3 Total C N O39 22 2 15 0 0

4 V 3 Total C N O39 22 2 15 0 0

4 X 3 Total C N O39 22 2 15 0 0

4 Y 3 Total C N O39 22 2 15 0 0

4 Z 3 Total C N O39 22 2 15 0 0

4 a 3 Total C N O39 22 2 15 0 0

4 c 3 Total C N O39 22 2 15 0 0

4 e 3 Total C N O39 22 2 15 0 0



Continued from previous page...Mol Chain Residues Atoms AltConf Trace

4 h 3 Total C N O39 22 2 15 0 0

4 j 3 Total C N O39 22 2 15 0 0

4 l 3 Total C N O39 22 2 15 0 0

4 m 3 Total C N O39 22 2 15 0 0

4 n 3 Total C N O39 22 2 15 0 0

4 r 3 Total C N O39 22 2 15 0 0

4 t 3 Total C N O39 22 2 15 0 0

• Molecule 5 is an oligosaccharide called alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose.


5 P 5 Total C N O61 34 2 25 0 0

5 R 5 Total C N O61 34 2 25 0 0

5 S 5 Total C N O61 34 2 25 0 0

5 U 5 Total C N O61 34 2 25 0 0

5 d 5 Total C N O61 34 2 25 0 0

5 q 5 Total C N O61 34 2 25 0 0

• Molecule 6 is an oligosaccharide called alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose.



6 T 4 Total C N O50 28 2 20 0 0

6 s 4 Total C N O50 28 2 20 0 0

• Molecule 7 is an oligosaccharide called 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose.


7 W 2 Total C N O28 16 2 10 0 0

7 b 2 Total C N O28 16 2 10 0 0

7 i 2 Total C N O28 16 2 10 0 0

7 k 2 Total C N O28 16 2 10 0 0

7 o 2 Total C N O28 16 2 10 0 0

7 p 2 Total C N O28 16 2 10 0 0

• Molecule 8 is an oligosaccharide called alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose.


8 f 4 Total C N O50 28 2 20 0 0



Continued from previous page...Mol Chain Residues Atoms AltConf Trace

8 g 4 Total C N O50 28 2 20 0 0

• Molecule 9 is 2-acetamido-2-deoxy-beta-D-glucopyranose (three-letter code: NAG) (formula:C8H15NO6).

Mol Chain Residues Atoms AltConf

9 A 1 Total C N O84 48 6 30 0

9 A 1 Total C N O84 48 6 30 0

9 A 1 Total C N O84 48 6 30 0

9 A 1 Total C N O84 48 6 30 0

9 A 1 Total C N O84 48 6 30 0

9 A 1 Total C N O84 48 6 30 0

9 B 1 Total C N O84 48 6 30 0

9 B 1 Total C N O84 48 6 30 0

9 B 1 Total C N O84 48 6 30 0

9 B 1 Total C N O84 48 6 30 0



Continued from previous page...Mol Chain Residues Atoms AltConf

9 B 1 Total C N O84 48 6 30 0

9 B 1 Total C N O84 48 6 30 0

9 C 1 Total C N O56 32 4 20 0

9 C 1 Total C N O56 32 4 20 0

9 C 1 Total C N O56 32 4 20 0

9 C 1 Total C N O56 32 4 20 0


3 Residue-property plots i○

These plots are drawn for all protein, RNA, DNA and oligosaccharide chains in the entry. Thefirst graphic for a chain summarises the proportions of the various outlier classes displayed in thesecond graphic. The second graphic shows the sequence view annotated by issues in geometry andatom inclusion in map density. Residues are color-coded according to the number of geometricquality criteria for which they contain at least one outlier: green = 0, yellow = 1, orange = 2and red = 3 or more. A red diamond above a residue indicates a poor fit to the EM map forthis residue (all-atom inclusion < 40%). Stretches of 2 or more consecutive residues without anyoutlier are shown as a green connector. Residues present in the sample, but not in the model, areshown in grey.

• Molecule 1: Spike glycoprotein

Chain A:

MET

GLY

ILE

LEU

PRO

SER

PRO

GLY

MET

PRO

ALA

LEU

LEU

SER

LEU

VAL

SER

LEU

LEU

SER

VAL

LEU

LEU

MET

GLY

CYS

VAL

ALA

GLU

THR

GLY

THR

SER

ASP

LEU

ASP

R18

T21

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PAS

PVA

LGL

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APR

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1

N65

P136

�F1

37�

F138

A139

VAL

SER

LYS

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MET

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T148

�

N158

S169

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VAL

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GLU

LYS

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ASN

F179

V205

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N227

A233

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F238

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I319

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MET

LYS

Q818

L823

GLY

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ARG

ASP

LEU

I832

P969

N108

0G1

081

L112

7AS

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ELY

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U

ASP

LYS

TYR

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LYS

ASN

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LYS

ASN

LEU

ASN

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LEU

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LEU

GLN

GLU

LEU

GLY

LYS

TYR

GLU

GLN

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LYS

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ARG

GLU

ASN

LEU

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GLN

GLY

GLY

GLY

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GLY

TYR

ILE

PRO

GLU

ALA

PRO

ARG

ASP

GLY

GLN

ALA

TYR

VAL

ARG

LYS

ASP

GLY

GLU

TRP

VAL

LEU

LEU

SER

THR

PHE

LEU

GLY

HIS

HIS

HIS

HIS

HIS

HIS

HIS

HIS


Chain B:

MET

GLY

ILE

LEU

PRO

SER

PRO

GLY

MET

PRO

ALA

LEU

LEU

SER

LEU

VAL

SER

LEU

LEU

SER

VAL

LEU

LEU

MET

GLY

CYS

VAL

ALA

GLU

THR

GLY

THR

SER

ASP

LEU

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R18

T21

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9Y3

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N109

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F137

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SER

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PRO

MET

GLY

THR

GLN

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H149

S169

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ASP

VAL

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GLU

LYS

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GLY

ASN

F179

D191

�G1

92�

T236

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Q818

L823

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#residue_plots


GLY

ASP

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ASN

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ARG

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LEU

I832

S957

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S964

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N108

0G1

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7AS

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NHI

STH

RSE

RPR

OAS

PVA

LAS

PLE

UGL

YAS

PIL

ESE

RGL

YIL

EAS

NAL

ASE

RVA

LVA

LAS

NIL

EGL

NLY

SGL

UIL

EAS

PAR

GLE

UAS

N

GLU

VAL

ALA

LYS

ASN

LEU

ASN

GLU

SER

LEU

ILE

ASP

LEU

GLN

GLU

LEU

GLY

LYS

TYR

GLU

GLN

TYR

ILE

LYS

GLY

SER

GLY

ARG

GLU

ASN

LEU

TYR

PHE

GLN

GLY

GLY

GLY

GLY

SER

GLY

TYR

ILE

PRO

GLU

ALA

PRO

ARG

ASP

GLY

GLN

ALA

TYR

VAL

ARG

LYS

ASP

GLY

GLU

TRP

VAL

LEU

LEU

SER

THR

PHE

LEU

GLY

HIS

HIS

HIS

HIS

HIS

HIS

HIS

HIS


Chain C:

MET

GLY

ILE

LEU

PRO

SER

PRO

GLY

MET

PRO

ALA

LEU

LEU

SER

LEU

VAL

SER

LEU

LEU

SER

VAL

LEU

LEU

MET

GLY

CYS

VAL

ALA

GLU

THR

GLY

THR

SER

ASP

LEU

ASP

R18

�

T21

PHE

ASP

ASP

VAL

GLN

ALA

PRO

ASN

Y30

�

N65

N119

F137

PHE

ALA

VAL

SER

LYS

PRO

MET

GLY

THR

GLN

THR

H149

F168

SER

LEU

ASP

VAL

SER

GLU

LYS

SER

GLY

ASN

F179

F238

SER

PRO

ALA

GLN

ASP

THR

TRP

GLY

T247

N318

S432

�T4

33�

Y442

�

N457

�V4

58�

S461

�

G464

�

C467

T468

�P4

69P4

70�

A471

�L4

72�

T485

�T4

86�

T487

�G4

88�

L503

�L5

04�

N505

�

A506

�P5

07�

V663

SER

LEU

LEU

ARG

SER

THR

SER

Q671

N691

V808

THR

LEU

ALA

ASP

ALA

GLY

PHE

MET

LYS

GLN

Y819

L823

GLY

ASP

ILE

ASN

ALA

ARG

ASP

LEU

I832

S957

�

P969

L112

7AS

PSE

RPH

ELY

SGL

UGL

ULE

UAS

PLY

STY

RPH

ELY

SAS

NHI

STH

RSE

R

PRO

ASP

VAL

ASP

LEU

GLY

ASP

ILE

SER

GLY

ILE

ASN

ALA

SER

VAL

VAL

ASN

ILE

GLN

LYS

GLU

ILE

ASP

ARG

LEU

ASN

GLU

VAL

ALA

LYS

ASN

LEU

ASN

GLU

SER

LEU

ILE

ASP

LEU

GLN

GLU

LEU

GLY

LYS

TYR

GLU

GLN

TYR

ILE

LYS

GLY

SER

GLY

ARG

GLU

ASN

LEU

TYR

PHE

GLN

GLY

GLY

GLY

GLY

SER

GLY

TYR

ILE

PRO

GLU

ALA

PRO

ARG

ASP

GLY

GLN

ALA

TYR

VAL

ARG

LYS

ASP

GLY

GLU

TRP

VAL

LEU

LEU

SER

THR

PHE

LEU

GLY

HIS

HIS

HIS

HIS

HIS

HIS

HIS

HIS

• Molecule 2: S230 heavy chain

Chain D:

GLN

A2 S7�

G8�

G9�

A10

L11

�V1

2�

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4�

G15

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6�

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S25

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6�

A40

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A42

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3�

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�

Y60

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D62

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V64

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5�

G66

�

S75

�

D84

�S8

5�

L86

�R8

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G88

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M114

�

A124

VAL

SER

SER


Chain G:

GLN

A2 S7�

G8�

G9�

A10

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1�

V12

�Q1

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5�

R16

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F27

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P41

�A4

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S63

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D74

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5�

K76

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D84

�S8

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G88

�E8

9�

R100

�D1

01�

T121

�T1

22�

V123

A124

�VA

LSE

RSE

R


Chain H:


GLN

A2�

Q3�

G8�

G9�

A10

�L1

1�

V12

�Q1

3�

P14

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5�

S25

�G2

6�

F27

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8�

P41

�A4

2�

D62

�

D74

�S7

5�

K76

�

G88

�

Q119

�

A124

VAL

SER

SER

• Molecule 3: S230 light chain

Chain E:

ASP

VAL

V3�

L4�

T5�

Q6�

S7�

P8�

L9�

S10

�L1

1�

P12

�V1

3�

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S20

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1S2

2�

C23

R24

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S26

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7�

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V30

�

D33

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P45

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D65

�

S70

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T74

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5�

S81

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2�

V83

�E8

4�

Q105

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E110

�I1

11�

K112

�


Chain I:

ASP

VAL

V3 S7�

P8�

L9�

S10

�L1

1P1

2�

V13

�T1

4�

L15

�G1

6�

Q17

�P1

8�

S32

�D3

3�

G34

�D3

5�

G46

�Q4

7�

S57

�N5

8�

R59

�D6

0�

S61

�G6

2�

V63

�P6

4�

D65

�R6

6�

F67

�S6

8�

G69

�S7

0�

G71

�S7

2�

G73

�T7

4D7

5�

S81

�R8

2�

V83

�E8

4�

A85

�E8

6�

G89

�V9

0Y9

1�

T107

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E110

�I1

11�

K112

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Chain L:

ASP

VAL

V3 S7�

P8�

L9 S10

�L1

1�

P12

�V1

3�

T14

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G16

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D33

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D35

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P45

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R59

�D6

0�

S61

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V63

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D65

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F67

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S72

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S81

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V83

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4�

A85

�E8

6�

D87

�V8

8�

E110

�I1

11�

K112

�

• Molecule 4: beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain F:

NAG1

NAG2

�BM

A3�


Chain J:

NAG1

NAG2

BMA3

�



Chain K:NA

G1NA

G2BM

A3


Chain M:

NAG1

NAG2

BMA3

�


Chain N:

NAG1

NAG2

�BM

A3�


Chain O:

NAG1

NAG2

BMA3

�


Chain Q:

NAG1

NAG2

BMA3

�


Chain V:

NAG1

�NA

G2�

BMA3

�



Chain X:NA

G1NA

G2BM

A3


Chain Y:

NAG1

NAG2

BMA3


Chain Z:

NAG1

NAG2

�BM

A3�


Chain a:

NAG1

NAG2

�BM

A3


Chain c:

NAG1

NAG2

BMA3


Chain e:

NAG1

NAG2

�BM

A3�


Chain h:


NAG1

NAG2

�BM

A3�


Chain j:

NAG1

�NA

G2�

BMA3

�


Chain l:

NAG1

NAG2

BMA3

�


Chain m:

NAG1

NAG2

BMA3

�


Chain n:

NAG1

NAG2

BMA3

�


Chain r:

NAG1

NAG2

BMA3


Chain t:


NAG1

NAG2

�BM

A3�

• Molecule 5: alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain P:

NAG1

NAG2

BMA3

�MA

N4�

MAN5

�


Chain R:

NAG1

NAG2

BMA3

MAN4

�MA

N5�


Chain S:

NAG1

NAG2

�BM

A3�

MAN4

�MA

N5�


Chain U:

NAG1

NAG2

�BM

A3�

MAN4

�MA

N5�


Chain d:


NAG1

NAG2

BMA3

MAN4

MAN5

�


Chain q:

NAG1

NAG2

BMA3

MAN4

�MA

N5�

• Molecule 6: alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain T:

NAG1

NAG2

BMA3

MAN4

�


Chain s:

NAG1

NAG2

BMA3

MAN4

• Molecule 7: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Chain W:

NAG1

NAG2

�


Chain b:

NAG1

NAG2

�



Chain i:NA

G1NA

G2


Chain k:

NAG1

NAG2


Chain o:

NAG1

NAG2


Chain p:

NAG1

NAG2


Chain f:

NAG1

NAG2

BMA3

MAN4

�


Chain g:

NAG1

NAG2

BMA3

�MA

N4�


4 Experimental information i○

Property Value SourceEM reconstruction method SINGLE PARTICLE DepositorImposed symmetry POINT, C1 DepositorNumber of particles used 19986 DepositorResolution determination method FSC 0.143 CUT-OFF DepositorCTF correction method PHASE FLIPPING AND AMPLITUDE

CORRECTIONDepositor

Microscope FEI TITAN KRIOS DepositorVoltage (kV) 300 DepositorElectron dose (e−/Å2

) 45 DepositorMinimum defocus (nm) Not providedMaximum defocus (nm) Not providedMagnification Not providedImage detector GATAN K2 SUMMIT (4k x 4k) DepositorMaximum map value 6.611 DepositorMinimum map value -3.199 DepositorAverage map value 0.010 DepositorMap value standard deviation 0.129 DepositorRecommended contour level 1.2 DepositorMap size (Å) 526.08, 526.08, 526.08 wwPDBMap dimensions 300, 300, 300 wwPDBMap angles (◦) 90.0, 90.0, 90.0 wwPDBPixel spacing (Å) 1.7536, 1.7536, 1.7536 Depositor

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#experimental_info


5 Model quality i○

5.1 Standard geometry i○

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

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 Chain Bond lengths Bond anglesRMSZ #|Z| >5 RMSZ #|Z| >5

1 A 0.54 0/6733 0.56 0/92741 B 0.54 0/6542 0.58 2/9007 (0.0%)1 C 0.53 0/6522 0.57 0/90022 D 0.42 0/615 0.51 0/8552 G 0.43 0/615 0.50 0/8552 H 0.42 0/615 0.50 0/8553 E 0.42 0/564 0.52 0/7873 I 0.41 0/564 0.52 0/7873 L 0.41 0/564 0.52 0/787All All 0.52 0/23334 0.56 2/32209 (0.0%)

There are no bond length outliers.

All (2) bond angle outliers are listed below:

Mol Chain Res Type Atoms Z Observed(o) Ideal(o)1 B 808 VAL CG1-CB-CG2 12.31 130.59 110.901 B 784 PHE N-CA-CB -8.57 95.17 110.60

There are no chirality outliers.

There are no planarity outliers.

5.2 Too-close contacts i○

Due to software issues we are unable to calculate clashes - this section is therefore empty.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#model_quality

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#standard_geometry

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#close_contacts


5.3 Torsion angles i○

5.3.1 Protein backbone i○

In the following table, the Percentiles column shows the percent Ramachandran outliers of thechain as a percentile score with respect to all PDB entries followed by that with respect to all EMentries.

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 1033/1263 (82%) 990 (96%) 39 (4%) 4 (0%) 34 72

1 B 1012/1263 (80%) 973 (96%) 37 (4%) 2 (0%) 47 81

1 C 1032/1263 (82%) 996 (96%) 34 (3%) 2 (0%) 47 81

2 D 121/127 (95%) 120 (99%) 1 (1%) 0 100 100

2 G 121/127 (95%) 120 (99%) 1 (1%) 0 100 100

2 H 121/127 (95%) 119 (98%) 2 (2%) 0 100 100

3 E 108/112 (96%) 105 (97%) 3 (3%) 0 100 100

3 I 108/112 (96%) 106 (98%) 2 (2%) 0 100 100

3 L 108/112 (96%) 106 (98%) 2 (2%) 0 100 100

All All 3764/4506 (84%) 3635 (97%) 121 (3%) 8 (0%) 50 81

All (8) Ramachandran outliers are listed below:

Mol Chain Res Type1 A 600 ASP1 A 1081 GLY1 C 318 ASN1 B 1081 GLY1 A 319 ILE1 C 969 PRO1 B 418 GLY1 A 969 PRO

5.3.2 Protein sidechains i○

In the following table, the Percentiles column shows the percent sidechain outliers of the chainas a percentile score with respect to all PDB entries followed by that with respect to all EMentries.

The Analysed column shows the number of residues for which the sidechain conformation was

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#torsion_angles

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#protein_backbone

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#protein_sidechains


analysed, and the total number of residues.

Mol Chain Analysed Rotameric Outliers Percentiles

1 A 438/1092 (40%) 433 (99%) 5 (1%) 73 85

1 B 410/1092 (38%) 406 (99%) 4 (1%) 76 86

1 C 350/1092 (32%) 346 (99%) 4 (1%) 73 85

2 D 5/106 (5%) 5 (100%) 0 100 100

2 G 5/106 (5%) 5 (100%) 0 100 100

2 H 5/106 (5%) 5 (100%) 0 100 100

3 E 10/99 (10%) 10 (100%) 0 100 100

3 I 10/99 (10%) 10 (100%) 0 100 100

3 L 10/99 (10%) 10 (100%) 0 100 100

All All 1243/3891 (32%) 1230 (99%) 13 (1%) 77 86

All (13) residues with a non-rotameric sidechain are listed below:

Mol Chain Res Type1 A 65 ASN1 A 158 ASN1 A 227 ASN1 A 357 ASN1 A 1080 ASN1 B 109 ASN1 B 119 ASN1 B 269 ASN1 B 1080 ASN1 C 65 ASN1 C 119 ASN1 C 467 CYS1 C 691 ASN

Sometimes sidechains can be flipped to improve hydrogen bonding and reduce clashes. All (6) suchsidechains are listed below:

Mol Chain Res Type1 A 786 GLN1 A 1095 GLN1 B 786 GLN1 B 917 GLN1 C 786 GLN1 C 1095 GLN


5.3.3 RNA i○

There are no RNA molecules in this entry.

5.4 Non-standard residues in protein, DNA, RNA chains i○

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

5.5 Carbohydrates i○

121 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 defined 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 Link Bond lengths Bond anglesCounts RMSZ #|Z| > 2 Counts RMSZ #|Z| > 2

4 NAG F 1 1,4 14,14,15 2.15 4 (28%) 17,19,21 1.01 1 (5%)4 NAG F 2 4 14,14,15 2.26 4 (28%) 17,19,21 1.32 2 (11%)4 BMA F 3 4 11,11,12 1.81 2 (18%) 15,15,17 1.00 1 (6%)4 NAG J 1 1,4 14,14,15 2.12 4 (28%) 17,19,21 1.16 3 (17%)4 NAG J 2 4 14,14,15 2.26 4 (28%) 17,19,21 1.13 1 (5%)4 BMA J 3 4 11,11,12 1.82 2 (18%) 15,15,17 1.06 2 (13%)4 NAG K 1 1,4 14,14,15 2.19 4 (28%) 17,19,21 1.20 1 (5%)4 NAG K 2 4 14,14,15 2.30 4 (28%) 17,19,21 1.08 1 (5%)4 BMA K 3 4 11,11,12 1.83 2 (18%) 15,15,17 0.97 04 NAG M 1 1,4 14,14,15 1.83 3 (21%) 17,19,21 1.73 3 (17%)4 NAG M 2 4 14,14,15 2.20 3 (21%) 17,19,21 1.62 5 (29%)4 BMA M 3 4 11,11,12 1.84 2 (18%) 15,15,17 1.04 1 (6%)4 NAG N 1 1,4 14,14,15 2.10 1 (7%) 17,19,21 1.12 1 (5%)4 NAG N 2 4 14,14,15 2.24 4 (28%) 17,19,21 1.36 2 (11%)4 BMA N 3 4 11,11,12 1.84 2 (18%) 15,15,17 1.19 2 (13%)4 NAG O 1 1,4 14,14,15 2.03 2 (14%) 17,19,21 0.90 1 (5%)4 NAG O 2 4 14,14,15 2.32 4 (28%) 17,19,21 1.44 5 (29%)4 BMA O 3 4 11,11,12 1.82 2 (18%) 15,15,17 0.94 1 (6%)

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#rna

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#nonstandard_residues_and_ligands




5 NAG P 1 1,5 14,14,15 2.06 2 (14%) 17,19,21 1.14 1 (5%)5 NAG P 2 5 14,14,15 2.29 5 (35%) 17,19,21 1.29 3 (17%)5 BMA P 3 5 11,11,12 1.75 1 (9%) 15,15,17 0.90 05 MAN P 4 5 11,11,12 1.85 2 (18%) 15,15,17 1.47 3 (20%)5 MAN P 5 5 11,11,12 1.84 2 (18%) 15,15,17 1.18 2 (13%)4 NAG Q 1 1,4 14,14,15 2.17 2 (14%) 17,19,21 1.09 2 (11%)4 NAG Q 2 4 14,14,15 2.25 4 (28%) 17,19,21 1.86 5 (29%)4 BMA Q 3 4 11,11,12 1.81 2 (18%) 15,15,17 1.10 1 (6%)5 NAG R 1 1,5 14,14,15 2.11 3 (21%) 17,19,21 1.16 2 (11%)5 NAG R 2 5 14,14,15 2.22 5 (35%) 17,19,21 1.33 3 (17%)5 BMA R 3 5 11,11,12 1.75 2 (18%) 15,15,17 1.19 2 (13%)5 MAN R 4 5 11,11,12 1.84 2 (18%) 15,15,17 1.37 3 (20%)5 MAN R 5 5 11,11,12 1.84 2 (18%) 15,15,17 1.40 3 (20%)5 NAG S 1 1,5 14,14,15 2.01 1 (7%) 17,19,21 1.37 3 (17%)5 NAG S 2 5 14,14,15 2.12 3 (21%) 17,19,21 1.37 3 (17%)5 BMA S 3 5 11,11,12 1.81 2 (18%) 15,15,17 1.22 2 (13%)5 MAN S 4 5 11,11,12 1.84 2 (18%) 15,15,17 1.23 2 (13%)5 MAN S 5 5 11,11,12 1.86 2 (18%) 15,15,17 1.19 3 (20%)6 NAG T 1 1,6 14,14,15 2.13 2 (14%) 17,19,21 0.84 06 NAG T 2 6 14,14,15 2.23 4 (28%) 17,19,21 1.13 3 (17%)6 BMA T 3 6 11,11,12 1.81 3 (27%) 15,15,17 1.00 1 (6%)6 MAN T 4 6 11,11,12 1.85 2 (18%) 15,15,17 1.15 2 (13%)5 NAG U 1 1,5 14,14,15 2.11 3 (21%) 17,19,21 0.84 1 (5%)5 NAG U 2 5 14,14,15 2.22 4 (28%) 17,19,21 1.09 2 (11%)5 BMA U 3 5 11,11,12 1.88 3 (27%) 15,15,17 0.98 1 (6%)5 MAN U 4 5 11,11,12 1.77 1 (9%) 15,15,17 1.23 3 (20%)5 MAN U 5 5 11,11,12 1.83 2 (18%) 15,15,17 1.13 1 (6%)4 NAG V 1 1,4 14,14,15 2.26 4 (28%) 17,19,21 0.96 1 (5%)4 NAG V 2 4 14,14,15 2.26 4 (28%) 17,19,21 1.19 2 (11%)4 BMA V 3 4 11,11,12 1.82 2 (18%) 15,15,17 1.05 2 (13%)7 NAG W 1 1,7 14,14,15 2.18 3 (21%) 17,19,21 1.15 2 (11%)7 NAG W 2 7 14,14,15 2.27 4 (28%) 17,19,21 1.05 1 (5%)4 NAG X 1 1,4 14,14,15 2.12 3 (21%) 17,19,21 1.41 2 (11%)4 NAG X 2 4 14,14,15 2.33 4 (28%) 17,19,21 1.55 3 (17%)4 BMA X 3 4 11,11,12 1.85 2 (18%) 15,15,17 1.08 2 (13%)



4 NAG Y 1 1,4 14,14,15 2.12 3 (21%) 17,19,21 0.84 04 NAG Y 2 4 14,14,15 2.28 5 (35%) 17,19,21 1.71 3 (17%)4 BMA Y 3 4 11,11,12 1.83 2 (18%) 15,15,17 1.03 1 (6%)4 NAG Z 1 1,4 14,14,15 2.36 2 (14%) 17,19,21 0.96 1 (5%)4 NAG Z 2 4 14,14,15 2.32 4 (28%) 17,19,21 1.26 2 (11%)4 BMA Z 3 4 11,11,12 1.83 2 (18%) 15,15,17 1.03 2 (13%)4 NAG a 1 1,4 14,14,15 2.15 3 (21%) 17,19,21 1.10 1 (5%)4 NAG a 2 4 14,14,15 2.25 4 (28%) 17,19,21 1.79 5 (29%)4 BMA a 3 4 11,11,12 1.82 2 (18%) 15,15,17 1.11 2 (13%)7 NAG b 1 1,7 14,14,15 2.10 3 (21%) 17,19,21 1.22 1 (5%)7 NAG b 2 7 14,14,15 2.20 2 (14%) 17,19,21 1.23 2 (11%)4 NAG c 1 1,4 14,14,15 2.16 1 (7%) 17,19,21 0.67 04 NAG c 2 4 14,14,15 2.17 2 (14%) 17,19,21 0.85 04 BMA c 3 4 11,11,12 1.86 2 (18%) 15,15,17 1.03 1 (6%)5 NAG d 1 1,5 14,14,15 2.00 2 (14%) 17,19,21 0.80 05 NAG d 2 5 14,14,15 2.18 5 (35%) 17,19,21 1.43 3 (17%)5 BMA d 3 5 11,11,12 1.69 2 (18%) 15,15,17 1.07 1 (6%)5 MAN d 4 5 11,11,12 1.91 3 (27%) 15,15,17 1.40 3 (20%)5 MAN d 5 5 11,11,12 1.87 2 (18%) 15,15,17 1.06 1 (6%)4 NAG e 1 1,4 14,14,15 2.13 3 (21%) 17,19,21 0.81 1 (5%)4 NAG e 2 4 14,14,15 2.20 3 (21%) 17,19,21 1.40 4 (23%)4 BMA e 3 4 11,11,12 1.85 2 (18%) 15,15,17 1.09 2 (13%)8 NAG f 1 1,8 14,14,15 2.07 3 (21%) 17,19,21 1.02 2 (11%)8 NAG f 2 8 14,14,15 2.14 3 (21%) 17,19,21 0.89 08 BMA f 3 8 11,11,12 1.89 3 (27%) 15,15,17 1.06 1 (6%)8 MAN f 4 8 11,11,12 1.87 2 (18%) 15,15,17 1.28 3 (20%)8 NAG g 1 1,8 14,14,15 2.12 4 (28%) 17,19,21 0.88 08 NAG g 2 8 14,14,15 2.23 4 (28%) 17,19,21 1.48 3 (17%)8 BMA g 3 8 11,11,12 1.82 3 (27%) 15,15,17 0.84 08 MAN g 4 8 11,11,12 1.83 2 (18%) 15,15,17 1.18 2 (13%)4 NAG h 1 1,4 14,14,15 2.16 2 (14%) 17,19,21 1.20 1 (5%)4 NAG h 2 4 14,14,15 2.25 4 (28%) 17,19,21 1.80 4 (23%)4 BMA h 3 4 11,11,12 1.83 2 (18%) 15,15,17 0.95 1 (6%)7 NAG i 1 1,7 14,14,15 2.02 1 (7%) 17,19,21 1.19 2 (11%)7 NAG i 2 7 14,14,15 2.24 3 (21%) 17,19,21 0.76 0



4 NAG j 1 1,4 14,14,15 2.12 4 (28%) 17,19,21 0.86 1 (5%)4 NAG j 2 4 14,14,15 2.25 3 (21%) 17,19,21 1.68 4 (23%)4 BMA j 3 4 11,11,12 1.81 2 (18%) 15,15,17 1.09 2 (13%)7 NAG k 1 1,7 14,14,15 2.17 4 (28%) 17,19,21 2.10 2 (11%)7 NAG k 2 7 14,14,15 2.24 2 (14%) 17,19,21 1.23 2 (11%)4 NAG l 1 1,4 14,14,15 2.03 4 (28%) 17,19,21 1.05 1 (5%)4 NAG l 2 4 14,14,15 2.13 4 (28%) 17,19,21 1.45 3 (17%)4 BMA l 3 4 11,11,12 1.86 2 (18%) 15,15,17 1.20 3 (20%)4 NAG m 1 1,4 14,14,15 2.10 2 (14%) 17,19,21 1.11 3 (17%)4 NAG m 2 4 14,14,15 2.24 4 (28%) 17,19,21 1.09 2 (11%)4 BMA m 3 4 11,11,12 1.84 2 (18%) 15,15,17 1.05 2 (13%)4 NAG n 1 1,4 14,14,15 2.12 3 (21%) 17,19,21 0.87 04 NAG n 2 4 14,14,15 2.27 4 (28%) 17,19,21 1.09 2 (11%)4 BMA n 3 4 11,11,12 1.81 2 (18%) 15,15,17 1.02 1 (6%)7 NAG o 1 1,7 14,14,15 2.18 2 (14%) 17,19,21 0.91 1 (5%)7 NAG o 2 7 14,14,15 2.16 2 (14%) 17,19,21 1.13 1 (5%)7 NAG p 1 1,7 14,14,15 2.11 3 (21%) 17,19,21 0.90 1 (5%)7 NAG p 2 7 14,14,15 2.24 3 (21%) 17,19,21 1.21 2 (11%)5 NAG q 1 1,5 14,14,15 2.15 3 (21%) 17,19,21 1.11 2 (11%)5 NAG q 2 5 14,14,15 2.23 2 (14%) 17,19,21 1.51 3 (17%)5 BMA q 3 5 11,11,12 1.63 2 (18%) 15,15,17 1.44 3 (20%)5 MAN q 4 5 11,11,12 1.82 3 (27%) 15,15,17 1.15 2 (13%)5 MAN q 5 5 11,11,12 1.88 2 (18%) 15,15,17 1.18 3 (20%)4 NAG r 1 1,4 14,14,15 2.16 3 (21%) 17,19,21 0.81 1 (5%)4 NAG r 2 4 14,14,15 2.20 4 (28%) 17,19,21 1.40 2 (11%)4 BMA r 3 4 11,11,12 1.86 2 (18%) 15,15,17 1.12 2 (13%)6 NAG s 1 1,6 14,14,15 2.21 4 (28%) 17,19,21 0.95 1 (5%)6 NAG s 2 6 14,14,15 2.16 4 (28%) 17,19,21 1.37 2 (11%)6 BMA s 3 6 11,11,12 1.72 1 (9%) 15,15,17 1.12 1 (6%)6 MAN s 4 6 11,11,12 1.85 2 (18%) 15,15,17 1.29 3 (20%)4 NAG t 1 1,4 14,14,15 2.16 2 (14%) 17,19,21 0.92 1 (5%)4 NAG t 2 4 14,14,15 2.24 4 (28%) 17,19,21 1.12 1 (5%)4 BMA t 3 4 11,11,12 1.83 2 (18%) 15,15,17 1.06 1 (6%)

In the following table, the Chirals column lists the number of chiral outliers, the number of chiral


centers analysed, the number of these observed in the model and the number defined in theChemical Component Dictionary. Similar counts are reported in the Torsion and Rings columns.’-’ means no outliers of that kind were identified.

Mol Type Chain Res Link Chirals Torsions Rings4 NAG F 1 1,4 - 2/6/23/26 0/1/1/14 NAG F 2 4 - 0/6/23/26 0/1/1/14 BMA F 3 4 - 1/2/19/22 0/1/1/14 NAG J 1 1,4 - 2/6/23/26 0/1/1/14 NAG J 2 4 - 0/6/23/26 0/1/1/14 BMA J 3 4 - 1/2/19/22 0/1/1/14 NAG K 1 1,4 - 2/6/23/26 0/1/1/14 NAG K 2 4 - 0/6/23/26 0/1/1/14 BMA K 3 4 - 1/2/19/22 0/1/1/14 NAG M 1 1,4 - 3/6/23/26 0/1/1/14 NAG M 2 4 - 1/6/23/26 0/1/1/14 BMA M 3 4 - 1/2/19/22 0/1/1/14 NAG N 1 1,4 - 2/6/23/26 0/1/1/14 NAG N 2 4 - 2/6/23/26 0/1/1/14 BMA N 3 4 - 1/2/19/22 0/1/1/14 NAG O 1 1,4 - 0/6/23/26 0/1/1/14 NAG O 2 4 - 1/6/23/26 0/1/1/14 BMA O 3 4 - 1/2/19/22 0/1/1/15 NAG P 1 1,5 - 0/6/23/26 0/1/1/15 NAG P 2 5 - 2/6/23/26 0/1/1/15 BMA P 3 5 - 2/2/19/22 0/1/1/15 MAN P 4 5 - 1/2/19/22 0/1/1/15 MAN P 5 5 - 1/2/19/22 0/1/1/14 NAG Q 1 1,4 - 1/6/23/26 0/1/1/14 NAG Q 2 4 - 0/6/23/26 0/1/1/14 BMA Q 3 4 - 2/2/19/22 0/1/1/15 NAG R 1 1,5 - 2/6/23/26 0/1/1/15 NAG R 2 5 - 2/6/23/26 0/1/1/15 BMA R 3 5 - 2/2/19/22 0/1/1/15 MAN R 4 5 - 1/2/19/22 0/1/1/15 MAN R 5 5 - 1/2/19/22 0/1/1/15 NAG S 1 1,5 - 0/6/23/26 0/1/1/15 NAG S 2 5 - 1/6/23/26 0/1/1/15 BMA S 3 5 - 2/2/19/22 0/1/1/15 MAN S 4 5 - 1/2/19/22 0/1/1/15 MAN S 5 5 - 1/2/19/22 0/1/1/16 NAG T 1 1,6 - 2/6/23/26 0/1/1/1



Continued from previous page...Mol Type Chain Res Link Chirals Torsions Rings6 NAG T 2 6 - 2/6/23/26 0/1/1/16 BMA T 3 6 - 2/2/19/22 0/1/1/16 MAN T 4 6 - 1/2/19/22 0/1/1/15 NAG U 1 1,5 - 0/6/23/26 0/1/1/15 NAG U 2 5 - 2/6/23/26 0/1/1/15 BMA U 3 5 - 2/2/19/22 0/1/1/15 MAN U 4 5 - 1/2/19/22 0/1/1/15 MAN U 5 5 - 1/2/19/22 0/1/1/14 NAG V 1 1,4 - 2/6/23/26 0/1/1/14 NAG V 2 4 - 0/6/23/26 0/1/1/14 BMA V 3 4 - 1/2/19/22 0/1/1/17 NAG W 1 1,7 - 0/6/23/26 0/1/1/17 NAG W 2 7 - 0/6/23/26 0/1/1/14 NAG X 1 1,4 - 2/6/23/26 0/1/1/14 NAG X 2 4 - 2/6/23/26 0/1/1/14 BMA X 3 4 - 1/2/19/22 0/1/1/14 NAG Y 1 1,4 - 2/6/23/26 0/1/1/14 NAG Y 2 4 - 0/6/23/26 0/1/1/14 BMA Y 3 4 - 1/2/19/22 0/1/1/14 NAG Z 1 1,4 - 1/6/23/26 0/1/1/14 NAG Z 2 4 - 0/6/23/26 0/1/1/14 BMA Z 3 4 - 1/2/19/22 0/1/1/14 NAG a 1 1,4 - 2/6/23/26 0/1/1/14 NAG a 2 4 - 0/6/23/26 0/1/1/14 BMA a 3 4 - 1/2/19/22 0/1/1/17 NAG b 1 1,7 - 0/6/23/26 0/1/1/17 NAG b 2 7 - 2/6/23/26 0/1/1/14 NAG c 1 1,4 - 2/6/23/26 0/1/1/14 NAG c 2 4 - 1/6/23/26 0/1/1/14 BMA c 3 4 - 1/2/19/22 0/1/1/15 NAG d 1 1,5 - 0/6/23/26 0/1/1/15 NAG d 2 5 - 2/6/23/26 0/1/1/15 BMA d 3 5 - 2/2/19/22 0/1/1/15 MAN d 4 5 - 1/2/19/22 0/1/1/15 MAN d 5 5 - 1/2/19/22 0/1/1/14 NAG e 1 1,4 - 0/6/23/26 0/1/1/14 NAG e 2 4 - 2/6/23/26 0/1/1/14 BMA e 3 4 - 1/2/19/22 0/1/1/18 NAG f 1 1,8 - 0/6/23/26 0/1/1/1



Continued from previous page...Mol Type Chain Res Link Chirals Torsions Rings8 NAG f 2 8 - 2/6/23/26 0/1/1/18 BMA f 3 8 - 2/2/19/22 0/1/1/18 MAN f 4 8 - 1/2/19/22 0/1/1/18 NAG g 1 1,8 - 0/6/23/26 0/1/1/18 NAG g 2 8 - 0/6/23/26 0/1/1/18 BMA g 3 8 - 2/2/19/22 0/1/1/18 MAN g 4 8 - 1/2/19/22 0/1/1/14 NAG h 1 1,4 - 1/6/23/26 0/1/1/14 NAG h 2 4 - 0/6/23/26 0/1/1/14 BMA h 3 4 - 1/2/19/22 0/1/1/17 NAG i 1 1,7 - 0/6/23/26 0/1/1/17 NAG i 2 7 - 2/6/23/26 0/1/1/14 NAG j 1 1,4 - 1/6/23/26 0/1/1/14 NAG j 2 4 - 0/6/23/26 0/1/1/14 BMA j 3 4 - 1/2/19/22 0/1/1/17 NAG k 1 1,7 - 1/6/23/26 0/1/1/17 NAG k 2 7 - 2/6/23/26 0/1/1/14 NAG l 1 1,4 - 1/6/23/26 0/1/1/14 NAG l 2 4 - 2/6/23/26 0/1/1/14 BMA l 3 4 - 1/2/19/22 0/1/1/14 NAG m 1 1,4 - 0/6/23/26 0/1/1/14 NAG m 2 4 - 2/6/23/26 0/1/1/14 BMA m 3 4 - 1/2/19/22 0/1/1/14 NAG n 1 1,4 - 0/6/23/26 0/1/1/14 NAG n 2 4 - 0/6/23/26 0/1/1/14 BMA n 3 4 - 1/2/19/22 0/1/1/17 NAG o 1 1,7 - 2/6/23/26 0/1/1/17 NAG o 2 7 - 1/6/23/26 0/1/1/17 NAG p 1 1,7 - 2/6/23/26 0/1/1/17 NAG p 2 7 - 0/6/23/26 0/1/1/15 NAG q 1 1,5 - 1/6/23/26 0/1/1/15 NAG q 2 5 - 2/6/23/26 0/1/1/15 BMA q 3 5 - 1/2/19/22 0/1/1/15 MAN q 4 5 - 1/2/19/22 0/1/1/15 MAN q 5 5 - 1/2/19/22 0/1/1/14 NAG r 1 1,4 - 0/6/23/26 0/1/1/14 NAG r 2 4 - 0/6/23/26 0/1/1/14 BMA r 3 4 - 1/2/19/22 0/1/1/16 NAG s 1 1,6 - 2/6/23/26 0/1/1/16 NAG s 2 6 - 0/6/23/26 0/1/1/1



Continued from previous page...Mol Type Chain Res Link Chirals Torsions Rings6 BMA s 3 6 - 2/2/19/22 0/1/1/16 MAN s 4 6 - 2/2/19/22 0/1/1/14 NAG t 1 1,4 - 1/6/23/26 0/1/1/14 NAG t 2 4 - 0/6/23/26 0/1/1/14 BMA t 3 4 - 1/2/19/22 0/1/1/1

All (334) bond length outliers are listed below:

Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)4 Z 1 NAG O5-C1 7.65 1.55 1.434 K 2 NAG O5-C1 7.39 1.55 1.434 O 2 NAG O5-C1 7.36 1.55 1.434 Z 2 NAG O5-C1 7.31 1.55 1.434 X 2 NAG O5-C1 7.27 1.55 1.437 i 2 NAG O5-C1 7.26 1.55 1.434 n 2 NAG O5-C1 7.24 1.55 1.437 W 2 NAG O5-C1 7.21 1.55 1.434 j 2 NAG O5-C1 7.21 1.55 1.434 M 2 NAG O5-C1 7.18 1.55 1.434 F 2 NAG O5-C1 7.14 1.55 1.434 V 2 NAG O5-C1 7.14 1.55 1.437 p 2 NAG O5-C1 7.14 1.55 1.437 o 1 NAG O5-C1 7.13 1.55 1.434 h 2 NAG O5-C1 7.12 1.55 1.434 V 1 NAG O5-C1 7.12 1.55 1.434 Q 2 NAG O5-C1 7.11 1.55 1.434 Y 2 NAG O5-C1 7.10 1.55 1.434 a 2 NAG O5-C1 7.08 1.55 1.434 c 1 NAG O5-C1 7.08 1.55 1.437 b 2 NAG O5-C1 7.07 1.55 1.434 t 1 NAG O5-C1 7.06 1.55 1.434 J 2 NAG O5-C1 7.05 1.55 1.434 N 2 NAG O5-C1 7.05 1.55 1.434 t 2 NAG O5-C1 7.04 1.55 1.436 s 1 NAG O5-C1 7.04 1.55 1.437 k 2 NAG O5-C1 7.03 1.54 1.437 W 1 NAG O5-C1 7.03 1.54 1.435 U 2 NAG O5-C1 7.02 1.54 1.434 Q 1 NAG O5-C1 7.02 1.54 1.434 r 2 NAG O5-C1 7.02 1.54 1.434 c 2 NAG O5-C1 7.02 1.54 1.436 T 2 NAG O5-C1 6.98 1.54 1.43



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)4 e 2 NAG O5-C1 6.92 1.54 1.434 r 1 NAG O5-C1 6.92 1.54 1.434 a 1 NAG O5-C1 6.91 1.54 1.434 m 2 NAG O5-C1 6.91 1.54 1.434 K 1 NAG O5-C1 6.86 1.54 1.434 N 1 NAG O5-C1 6.86 1.54 1.435 P 2 NAG O5-C1 6.84 1.54 1.436 T 1 NAG O5-C1 6.82 1.54 1.434 e 1 NAG O5-C1 6.82 1.54 1.435 q 2 NAG O5-C1 6.82 1.54 1.438 f 2 NAG O5-C1 6.81 1.54 1.434 n 1 NAG O5-C1 6.81 1.54 1.437 o 2 NAG O5-C1 6.78 1.54 1.435 U 1 NAG O5-C1 6.78 1.54 1.438 g 2 NAG O5-C1 6.76 1.54 1.434 Y 1 NAG O5-C1 6.75 1.54 1.434 F 1 NAG O5-C1 6.75 1.54 1.437 p 1 NAG O5-C1 6.74 1.54 1.434 j 1 NAG O5-C1 6.73 1.54 1.435 q 1 NAG O5-C1 6.72 1.54 1.436 s 2 NAG O5-C1 6.69 1.54 1.437 b 1 NAG O5-C1 6.69 1.54 1.437 i 1 NAG O5-C1 6.68 1.54 1.434 h 1 NAG O5-C1 6.64 1.54 1.434 l 2 NAG O5-C1 6.62 1.54 1.434 m 1 NAG O5-C1 6.62 1.54 1.438 g 1 NAG O5-C1 6.61 1.54 1.435 R 1 NAG O5-C1 6.60 1.54 1.435 S 1 NAG O5-C1 6.58 1.54 1.434 J 1 NAG O5-C1 6.58 1.54 1.438 f 1 NAG O5-C1 6.57 1.54 1.435 R 2 NAG O5-C1 6.56 1.54 1.434 X 1 NAG O5-C1 6.55 1.54 1.435 d 2 NAG O5-C1 6.52 1.54 1.435 P 1 NAG O5-C1 6.48 1.54 1.434 O 1 NAG O5-C1 6.42 1.54 1.435 S 2 NAG O5-C1 6.42 1.54 1.435 d 1 NAG O5-C1 6.36 1.53 1.437 k 1 NAG O5-C1 6.32 1.53 1.434 M 1 NAG O5-C1 5.85 1.53 1.434 l 1 NAG O5-C1 5.73 1.52 1.435 U 3 BMA O2-C2 -4.41 1.34 1.43



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)8 f 3 BMA O2-C2 -4.37 1.34 1.435 d 5 MAN O2-C2 -4.23 1.34 1.435 S 4 MAN O2-C2 -4.20 1.34 1.435 R 5 MAN O2-C2 -4.19 1.34 1.435 d 4 MAN O2-C2 -4.18 1.34 1.434 O 3 BMA O2-C2 -4.17 1.34 1.436 T 3 BMA O2-C2 -4.14 1.34 1.435 P 4 MAN O2-C2 -4.13 1.34 1.435 P 5 MAN O2-C2 -4.13 1.34 1.435 U 5 MAN O2-C2 -4.13 1.34 1.434 l 3 BMA O2-C2 -4.13 1.34 1.434 c 3 BMA O2-C2 -4.11 1.34 1.434 X 3 BMA O2-C2 -4.11 1.34 1.434 M 3 BMA O2-C2 -4.11 1.34 1.435 q 5 MAN O2-C2 -4.11 1.34 1.434 h 3 BMA O2-C2 -4.10 1.34 1.434 N 3 BMA O2-C2 -4.10 1.34 1.434 t 3 BMA O2-C2 -4.09 1.34 1.435 S 5 MAN O2-C2 -4.09 1.34 1.434 Y 3 BMA O2-C2 -4.09 1.34 1.434 J 3 BMA O2-C2 -4.09 1.34 1.438 g 4 MAN O2-C2 -4.09 1.34 1.435 U 4 MAN O2-C2 -4.08 1.34 1.434 e 3 BMA O2-C2 -4.08 1.34 1.438 g 3 BMA O2-C2 -4.08 1.34 1.436 T 4 MAN O2-C2 -4.08 1.34 1.434 r 3 BMA O2-C2 -4.08 1.34 1.434 V 3 BMA O2-C2 -4.07 1.34 1.435 R 4 MAN O2-C2 -4.07 1.34 1.434 F 3 BMA O2-C2 -4.07 1.34 1.438 f 4 MAN O2-C2 -4.06 1.34 1.434 K 3 BMA O2-C2 -4.05 1.34 1.434 Q 3 BMA O2-C2 -4.05 1.34 1.434 n 3 BMA O2-C2 -4.05 1.34 1.436 s 3 BMA O2-C2 -4.04 1.34 1.436 s 4 MAN O2-C2 -4.04 1.34 1.434 a 3 BMA O2-C2 -4.04 1.34 1.434 Z 3 BMA O2-C2 -4.03 1.34 1.434 j 3 BMA O2-C2 -4.02 1.34 1.435 S 3 BMA O2-C2 -4.02 1.34 1.434 m 3 BMA O2-C2 -4.01 1.34 1.435 R 3 BMA O2-C2 -3.91 1.35 1.43



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)5 P 3 BMA O2-C2 -3.88 1.35 1.435 q 4 MAN O2-C2 -3.84 1.35 1.435 d 3 BMA O2-C2 -3.82 1.35 1.435 q 2 NAG C4-C3 3.46 1.61 1.525 q 3 BMA O2-C2 -3.40 1.36 1.437 k 1 NAG C3-C2 -2.96 1.46 1.525 S 2 NAG C4-C3 2.92 1.59 1.525 P 2 NAG C4-C3 2.83 1.59 1.524 l 1 NAG C4-C3 2.77 1.59 1.524 m 2 NAG C4-C3 2.72 1.59 1.526 s 2 NAG C4-C3 2.63 1.59 1.525 R 2 NAG C1-C2 -2.60 1.48 1.525 R 2 NAG C4-C3 2.60 1.58 1.528 g 2 NAG C4-C3 2.59 1.58 1.524 l 3 BMA C2-C3 -2.56 1.48 1.524 Y 3 BMA C2-C3 -2.55 1.48 1.524 X 1 NAG C3-C2 -2.55 1.47 1.525 d 2 NAG C4-C3 2.55 1.58 1.524 l 2 NAG C4-C3 2.52 1.58 1.524 N 2 NAG C4-C3 2.51 1.58 1.524 l 1 NAG C1-C2 -2.51 1.48 1.525 q 5 MAN C2-C3 -2.49 1.48 1.525 q 3 BMA C2-C3 -2.49 1.48 1.528 f 4 MAN C2-C3 -2.49 1.48 1.524 h 1 NAG C4-C3 2.49 1.58 1.525 P 2 NAG C1-C2 -2.49 1.48 1.524 Z 2 NAG C4-C3 2.49 1.58 1.524 e 2 NAG C4-C3 2.47 1.58 1.528 g 2 NAG C3-C2 -2.47 1.47 1.524 X 3 BMA C2-C3 -2.47 1.48 1.525 R 1 NAG C3-C2 -2.46 1.47 1.524 h 2 NAG C4-C3 2.45 1.58 1.524 t 2 NAG C4-C3 2.45 1.58 1.524 X 2 NAG C3-C2 -2.44 1.47 1.524 O 2 NAG C4-C3 2.42 1.58 1.524 j 2 NAG C4-C3 2.41 1.58 1.525 S 3 BMA C2-C3 -2.41 1.49 1.524 r 3 BMA C2-C3 -2.41 1.49 1.524 V 2 NAG C4-C3 2.41 1.58 1.524 V 1 NAG C4-C5 2.40 1.58 1.534 Q 1 NAG C3-C2 -2.40 1.47 1.524 n 2 NAG C4-C3 2.40 1.58 1.52



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)4 m 3 BMA C2-C3 -2.40 1.49 1.524 Y 2 NAG C3-C2 -2.39 1.47 1.524 K 1 NAG C3-C2 -2.39 1.47 1.524 O 2 NAG C4-C5 2.39 1.58 1.537 o 1 NAG C3-C2 -2.39 1.47 1.524 J 2 NAG C4-C3 2.38 1.58 1.524 Z 3 BMA C2-C3 -2.38 1.49 1.524 K 1 NAG C4-C3 2.38 1.58 1.524 r 2 NAG C4-C3 2.38 1.58 1.525 d 2 NAG C4-C5 2.38 1.58 1.534 K 2 NAG C4-C3 2.38 1.58 1.526 T 4 MAN C2-C3 -2.37 1.49 1.524 J 2 NAG C3-C2 -2.37 1.47 1.525 P 2 NAG C4-C5 2.37 1.58 1.534 Y 2 NAG C4-C3 2.37 1.58 1.524 a 2 NAG C4-C5 2.37 1.58 1.534 F 2 NAG C4-C3 2.36 1.58 1.525 d 5 MAN C2-C3 -2.36 1.49 1.524 h 3 BMA C2-C3 -2.36 1.49 1.527 W 1 NAG C3-C2 -2.36 1.47 1.524 Y 1 NAG C3-C2 -2.36 1.47 1.524 a 2 NAG C4-C3 2.35 1.58 1.527 W 2 NAG C4-C3 2.35 1.58 1.524 N 3 BMA C2-C3 -2.35 1.49 1.525 d 4 MAN C2-C3 -2.34 1.49 1.525 P 5 MAN C2-C3 -2.34 1.49 1.525 P 4 MAN C2-C3 -2.34 1.49 1.527 W 2 NAG C3-C2 -2.34 1.47 1.524 J 1 NAG C3-C2 -2.33 1.47 1.524 c 3 BMA C2-C3 -2.33 1.49 1.525 S 5 MAN C2-C3 -2.33 1.49 1.528 f 2 NAG C4-C3 2.32 1.58 1.524 X 2 NAG C4-C5 2.32 1.57 1.534 O 3 BMA C2-C3 -2.32 1.49 1.524 F 3 BMA C2-C3 -2.32 1.49 1.526 T 2 NAG C4-C3 2.32 1.58 1.525 R 2 NAG C3-C2 -2.32 1.47 1.525 q 1 NAG C4-C5 2.31 1.57 1.534 X 2 NAG C4-C3 2.31 1.58 1.524 K 3 BMA C2-C3 -2.30 1.49 1.524 j 1 NAG C4-C3 2.30 1.58 1.524 Q 3 BMA C2-C3 -2.30 1.49 1.52



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)5 d 3 BMA C2-C3 -2.30 1.49 1.524 e 3 BMA C2-C3 -2.30 1.49 1.524 V 1 NAG C3-C2 -2.29 1.47 1.525 U 1 NAG C3-C2 -2.29 1.47 1.526 T 2 NAG C3-C2 -2.29 1.47 1.526 T 1 NAG C3-C2 -2.29 1.47 1.527 p 1 NAG C3-C2 -2.28 1.47 1.524 r 1 NAG C3-C2 -2.27 1.47 1.524 J 3 BMA C2-C3 -2.27 1.49 1.524 F 1 NAG C3-C2 -2.26 1.47 1.525 R 1 NAG C4-C5 2.26 1.57 1.535 q 4 MAN C2-C3 -2.26 1.49 1.524 N 2 NAG C4-C5 2.26 1.57 1.535 U 2 NAG C4-C3 2.25 1.58 1.524 t 3 BMA C2-C3 -2.25 1.49 1.524 e 1 NAG C3-C2 -2.25 1.47 1.524 V 3 BMA C2-C3 -2.25 1.49 1.526 s 4 MAN C2-C3 -2.24 1.49 1.524 j 2 NAG C4-C5 2.24 1.57 1.534 t 1 NAG C3-C2 -2.24 1.47 1.525 q 1 NAG C3-C2 -2.24 1.47 1.525 P 1 NAG C4-C3 2.24 1.58 1.524 Z 2 NAG C3-C2 -2.24 1.47 1.525 R 5 MAN C2-C3 -2.24 1.49 1.524 M 2 NAG C4-C3 2.23 1.58 1.524 m 2 NAG C4-C5 2.23 1.57 1.534 M 1 NAG C4-C3 2.23 1.58 1.527 k 2 NAG C3-C2 -2.23 1.47 1.527 o 2 NAG C4-C3 2.23 1.58 1.524 a 3 BMA C2-C3 -2.23 1.49 1.524 e 2 NAG C4-C5 2.23 1.57 1.534 X 1 NAG C4-C5 2.22 1.57 1.534 F 1 NAG C4-C3 2.22 1.58 1.526 s 1 NAG C4-C5 2.22 1.57 1.538 g 4 MAN C2-C3 -2.21 1.49 1.527 k 1 NAG C4-C3 2.21 1.57 1.524 a 1 NAG C3-C2 -2.20 1.47 1.525 U 5 MAN C2-C3 -2.20 1.49 1.525 R 3 BMA C4-C5 2.20 1.57 1.534 K 2 NAG C3-C2 -2.20 1.47 1.524 n 2 NAG C4-C5 2.20 1.57 1.538 g 1 NAG C3-C2 -2.19 1.47 1.52



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)4 F 2 NAG C3-C2 -2.19 1.47 1.528 g 3 BMA C2-C3 -2.19 1.49 1.524 F 2 NAG C4-C5 2.19 1.57 1.534 l 2 NAG C3-C2 -2.19 1.47 1.524 m 2 NAG C3-C2 -2.18 1.47 1.524 n 2 NAG C3-C2 -2.18 1.47 1.525 S 4 MAN C2-C3 -2.18 1.49 1.528 g 2 NAG C1-C2 -2.18 1.49 1.527 b 1 NAG C4-C3 2.18 1.57 1.524 n 3 BMA C2-C3 -2.18 1.49 1.524 M 3 BMA C2-C3 -2.18 1.49 1.524 J 1 NAG C4-C5 2.18 1.57 1.534 J 2 NAG C4-C5 2.17 1.57 1.536 s 1 NAG C3-C2 -2.17 1.47 1.527 p 1 NAG C4-C5 2.17 1.57 1.534 a 1 NAG C4-C3 2.17 1.57 1.525 U 3 BMA O5-C1 2.17 1.47 1.434 h 2 NAG C4-C5 2.17 1.57 1.534 t 2 NAG C3-C2 -2.17 1.47 1.528 f 3 BMA C6-C5 2.17 1.59 1.514 c 2 NAG C3-C2 -2.17 1.47 1.525 U 1 NAG C4-C3 2.17 1.57 1.524 r 1 NAG C4-C3 2.16 1.57 1.525 d 2 NAG C3-C2 -2.16 1.47 1.524 K 2 NAG C4-C5 2.16 1.57 1.534 Z 2 NAG C4-C5 2.16 1.57 1.534 t 2 NAG C4-C5 2.16 1.57 1.534 Y 2 NAG C4-C5 2.15 1.57 1.534 Z 1 NAG C3-C2 -2.15 1.47 1.524 O 2 NAG C3-C2 -2.15 1.47 1.524 e 1 NAG C4-C3 2.15 1.57 1.528 g 1 NAG C4-C5 2.15 1.57 1.534 Q 2 NAG C4-C5 2.14 1.57 1.535 S 2 NAG C1-C2 -2.14 1.49 1.524 j 3 BMA C2-C3 -2.14 1.49 1.525 U 3 BMA C6-C5 2.13 1.59 1.514 Q 2 NAG C4-C3 2.13 1.57 1.528 f 1 NAG C3-C2 -2.13 1.48 1.524 V 2 NAG C4-C5 2.13 1.57 1.537 b 1 NAG C3-C2 -2.13 1.48 1.525 q 4 MAN C6-C5 2.13 1.59 1.514 M 1 NAG C4-C5 2.13 1.57 1.53



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)6 s 2 NAG C3-C2 -2.12 1.48 1.524 l 2 NAG C4-C5 2.12 1.57 1.537 b 2 NAG C3-C2 -2.12 1.48 1.525 d 4 MAN C6-C5 2.12 1.59 1.514 Q 2 NAG C3-C2 -2.12 1.48 1.527 p 2 NAG C3-C2 -2.11 1.48 1.527 W 1 NAG C4-C5 2.11 1.57 1.534 N 2 NAG C3-C2 -2.11 1.48 1.527 W 2 NAG C4-C5 2.11 1.57 1.534 a 2 NAG C3-C2 -2.11 1.48 1.524 V 2 NAG C3-C2 -2.10 1.48 1.525 d 1 NAG C4-C3 2.10 1.57 1.524 n 1 NAG C3-C2 -2.10 1.48 1.524 m 1 NAG C4-C3 2.09 1.57 1.526 s 2 NAG C1-C2 -2.09 1.49 1.524 J 1 NAG C4-C3 2.09 1.57 1.524 F 1 NAG C4-C5 2.08 1.57 1.536 s 1 NAG C4-C3 2.08 1.57 1.524 h 2 NAG C3-C2 -2.08 1.48 1.527 i 2 NAG C3-C2 -2.07 1.48 1.527 i 2 NAG C4-C3 2.07 1.57 1.528 f 1 NAG C4-C3 2.07 1.57 1.524 l 1 NAG C3-C2 -2.07 1.48 1.524 O 1 NAG C4-C3 2.07 1.57 1.528 f 3 BMA C2-C3 -2.06 1.49 1.525 R 4 MAN C2-C3 -2.06 1.49 1.524 M 2 NAG C4-C5 2.06 1.57 1.535 U 2 NAG C3-C2 -2.06 1.48 1.528 f 2 NAG C3-C2 -2.06 1.48 1.526 T 2 NAG C1-C2 -2.06 1.49 1.525 d 2 NAG C1-C2 -2.05 1.49 1.524 n 1 NAG C4-C3 2.05 1.57 1.525 U 2 NAG C1-C2 -2.05 1.49 1.524 Y 2 NAG C1-C2 -2.05 1.49 1.525 R 2 NAG C4-C5 2.04 1.57 1.534 j 1 NAG C3-C2 -2.04 1.48 1.524 j 1 NAG C4-C5 2.04 1.57 1.535 P 2 NAG C3-C2 -2.04 1.48 1.527 p 2 NAG C1-C2 -2.04 1.49 1.526 T 3 BMA C2-C3 -2.03 1.49 1.524 K 1 NAG C4-C5 2.03 1.57 1.534 Y 1 NAG C4-C3 2.03 1.57 1.52



Continued from previous page...Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)6 T 3 BMA C6-C5 2.03 1.58 1.514 r 2 NAG C3-C2 -2.03 1.48 1.528 g 1 NAG C4-C3 2.02 1.57 1.528 g 3 BMA C6-C5 2.02 1.58 1.517 k 1 NAG C4-C5 2.01 1.57 1.534 r 2 NAG C4-C5 2.00 1.57 1.534 V 1 NAG C4-C3 2.00 1.57 1.52


Mol Chain Res Type Atoms Z Observed(o) Ideal(o)7 k 1 NAG C1-O5-C5 -6.62 103.22 112.194 Q 2 NAG C4-C3-C2 -5.41 103.09 111.024 Y 2 NAG C4-C3-C2 -4.78 104.02 111.024 X 2 NAG C4-C3-C2 -4.67 104.17 111.027 k 1 NAG C4-C3-C2 -4.23 104.83 111.024 h 2 NAG C4-C3-C2 -4.09 105.02 111.024 a 2 NAG C4-C3-C2 -4.06 105.07 111.027 b 1 NAG C1-O5-C5 -3.96 106.82 112.194 r 2 NAG C4-C3-C2 -3.91 105.29 111.024 F 2 NAG C4-C3-C2 -3.84 105.39 111.024 Z 2 NAG C4-C3-C2 -3.79 105.46 111.024 l 2 NAG C4-C3-C2 -3.75 105.53 111.024 M 1 NAG C3-C4-C5 -3.71 103.63 110.244 a 2 NAG C1-O5-C5 3.69 117.19 112.194 h 1 NAG C1-O5-C5 -3.69 107.20 112.194 j 2 NAG C1-O5-C5 3.61 117.08 112.194 N 2 NAG C4-C3-C2 -3.60 105.74 111.025 P 1 NAG C1-O5-C5 -3.56 107.38 112.194 M 2 NAG C4-C3-C2 -3.54 105.83 111.024 h 2 NAG C1-O5-C5 3.52 116.96 112.194 j 2 NAG C4-C3-C2 -3.48 105.92 111.024 V 2 NAG C4-C3-C2 -3.47 105.93 111.027 k 2 NAG C4-C3-C2 -3.42 106.00 111.024 O 2 NAG C4-C3-C2 -3.42 106.01 111.027 p 2 NAG C4-C3-C2 -3.42 106.01 111.024 e 2 NAG C4-C3-C2 -3.38 106.06 111.024 M 1 NAG C4-C3-C2 3.35 115.92 111.024 K 1 NAG C1-O5-C5 -3.31 107.71 112.194 X 1 NAG C1-O5-C5 -3.27 107.76 112.194 M 2 NAG O5-C1-C2 -3.25 106.16 111.295 S 2 NAG C1-O5-C5 -3.24 107.81 112.19



Continued from previous page...Mol Chain Res Type Atoms Z Observed(o) Ideal(o)5 P 4 MAN C1-C2-C3 3.21 113.61 109.674 t 2 NAG C4-C3-C2 -3.20 106.33 111.024 M 1 NAG O5-C5-C6 -3.18 102.22 107.204 J 2 NAG C4-C3-C2 -3.17 106.37 111.024 h 2 NAG O5-C5-C4 -3.14 103.18 110.837 i 1 NAG O5-C1-C2 -3.14 106.33 111.294 j 2 NAG O5-C5-C4 -3.14 103.19 110.834 a 2 NAG O5-C5-C4 -3.13 103.21 110.835 P 4 MAN C2-C3-C4 -3.13 105.49 110.895 q 2 NAG O5-C1-C2 -3.11 106.38 111.295 R 5 MAN C1-C2-C3 3.10 113.48 109.676 s 2 NAG O5-C1-C2 -3.09 106.40 111.295 S 1 NAG O5-C5-C4 -3.07 103.36 110.834 Y 2 NAG O5-C5-C4 -3.06 103.38 110.835 R 4 MAN C1-C2-C3 3.05 113.42 109.675 S 1 NAG C4-C3-C2 -3.04 106.56 111.025 d 2 NAG C3-C4-C5 -3.01 104.86 110.244 X 1 NAG O4-C4-C3 -3.01 103.39 110.355 q 2 NAG C3-C4-C5 -3.00 104.89 110.244 l 1 NAG C1-O5-C5 -2.97 108.16 112.195 S 4 MAN C2-C3-C4 -2.97 105.76 110.895 d 2 NAG O5-C1-C2 -2.97 106.60 111.297 b 2 NAG C4-C3-C2 -2.92 106.73 111.028 g 2 NAG O5-C1-C2 -2.91 106.69 111.294 e 2 NAG O5-C5-C4 -2.91 103.75 110.838 g 2 NAG C3-C4-C5 -2.89 105.09 110.247 W 2 NAG C4-C3-C2 -2.88 106.79 111.025 U 2 NAG O5-C1-C2 -2.88 106.75 111.294 K 2 NAG C4-C3-C2 -2.86 106.83 111.024 F 1 NAG C1-O5-C5 -2.83 108.35 112.197 o 1 NAG C1-O5-C5 -2.82 108.37 112.194 l 2 NAG O5-C5-C4 -2.81 103.99 110.836 s 4 MAN C1-C2-C3 2.81 113.12 109.675 d 4 MAN C2-C3-C4 -2.80 106.04 110.894 M 2 NAG C1-O5-C5 2.80 115.98 112.195 d 4 MAN C1-C2-C3 2.80 113.10 109.674 h 2 NAG O5-C1-C2 -2.80 106.87 111.298 f 4 MAN C1-C2-C3 2.78 113.08 109.674 Q 2 NAG O5-C1-C2 -2.75 106.94 111.295 S 1 NAG C1-O5-C5 2.74 115.91 112.194 n 2 NAG C4-C3-C2 -2.72 107.03 111.024 O 2 NAG O5-C5-C4 -2.72 104.22 110.83



Continued from previous page...Mol Chain Res Type Atoms Z Observed(o) Ideal(o)5 q 3 BMA C1-C2-C3 2.71 113.00 109.675 q 3 BMA C1-O5-C5 2.70 115.85 112.194 Q 2 NAG O5-C5-C4 -2.69 104.29 110.837 i 1 NAG C4-C3-C2 -2.67 107.10 111.024 Q 1 NAG C1-O5-C5 -2.67 108.57 112.194 r 2 NAG O5-C5-C4 -2.66 104.36 110.835 U 4 MAN C2-C3-C4 -2.66 106.30 110.895 q 1 NAG C3-C4-C5 -2.65 105.52 110.247 W 1 NAG O5-C1-C2 -2.65 107.11 111.294 N 1 NAG C3-C4-C5 -2.61 105.58 110.245 R 4 MAN C2-C3-C4 -2.61 106.38 110.895 R 4 MAN O5-C1-C2 -2.59 106.77 110.774 a 1 NAG C1-O5-C5 -2.59 108.68 112.194 Q 3 BMA C2-C3-C4 -2.58 106.44 110.894 O 1 NAG C1-O5-C5 -2.57 108.70 112.197 o 2 NAG C4-C3-C2 -2.57 107.25 111.024 m 2 NAG C4-C3-C2 -2.57 107.25 111.024 X 2 NAG O5-C1-C2 -2.57 107.23 111.297 b 2 NAG O5-C1-C2 -2.57 107.23 111.295 P 2 NAG C4-C3-C2 -2.57 107.26 111.025 R 5 MAN C2-C3-C4 -2.55 106.48 110.894 N 2 NAG O5-C5-C4 -2.55 104.62 110.835 U 3 BMA C2-C3-C4 -2.53 106.51 110.895 P 4 MAN O5-C1-C2 -2.53 106.87 110.776 s 3 BMA C2-C3-C4 -2.52 106.53 110.895 d 4 MAN O5-C1-C2 -2.52 106.88 110.774 J 1 NAG C3-C4-C5 -2.51 105.76 110.245 U 5 MAN C2-C3-C4 -2.51 106.55 110.897 k 2 NAG O5-C1-C2 -2.51 107.33 111.296 s 2 NAG C3-C4-C5 -2.49 105.80 110.245 R 1 NAG C3-C4-C5 -2.49 105.80 110.246 T 2 NAG C4-C3-C2 -2.48 107.38 111.024 j 2 NAG O5-C1-C2 -2.48 107.37 111.298 f 4 MAN C2-C3-C4 -2.48 106.61 110.895 q 2 NAG O4-C4-C3 2.48 116.07 110.354 Z 1 NAG C3-C4-C5 -2.48 105.82 110.245 U 2 NAG C4-C3-C2 -2.47 107.39 111.024 J 1 NAG C1-O5-C5 -2.47 108.85 112.195 q 4 MAN C2-C3-C4 -2.46 106.64 110.894 j 1 NAG C3-C4-C5 -2.45 105.87 110.244 N 3 BMA C2-C3-C4 -2.45 106.66 110.896 T 2 NAG O5-C1-C2 -2.44 107.44 111.29



Continued from previous page...Mol Chain Res Type Atoms Z Observed(o) Ideal(o)4 l 3 BMA C2-C3-C4 -2.43 106.69 110.898 g 4 MAN C2-C3-C4 -2.42 106.71 110.895 R 2 NAG C3-C4-C5 -2.42 105.92 110.244 F 2 NAG O5-C5-C4 -2.42 104.95 110.837 W 1 NAG C3-C4-C5 -2.41 105.94 110.247 p 2 NAG O5-C1-C2 -2.41 107.49 111.294 a 2 NAG O5-C1-C2 -2.41 107.49 111.295 R 3 BMA C2-C3-C4 -2.40 106.74 110.894 Y 3 BMA C2-C3-C4 -2.39 106.75 110.894 t 1 NAG C1-O5-C5 -2.39 108.95 112.194 m 2 NAG O5-C5-C4 -2.39 105.01 110.834 c 3 BMA C2-C3-C4 -2.38 106.78 110.895 S 3 BMA C2-C3-C4 -2.38 106.78 110.898 g 2 NAG C1-O5-C5 -2.38 108.97 112.195 P 5 MAN C1-C2-C3 2.37 112.58 109.674 t 3 BMA C2-C3-C4 -2.37 106.79 110.896 s 4 MAN O5-C1-C2 -2.37 107.11 110.775 R 5 MAN O5-C1-C2 -2.35 107.14 110.776 T 4 MAN C1-C2-C3 2.35 112.55 109.675 S 2 NAG O4-C4-C5 -2.34 103.48 109.305 R 3 BMA O5-C1-C2 -2.34 107.16 110.775 P 5 MAN C2-C3-C4 -2.33 106.86 110.894 r 3 BMA C2-C3-C4 -2.33 106.86 110.894 m 1 NAG C3-C4-C5 -2.33 106.09 110.245 U 1 NAG C1-O5-C5 -2.32 109.04 112.195 R 2 NAG O5-C1-C2 -2.31 107.64 111.294 X 3 BMA C2-C3-C4 -2.31 106.90 110.894 m 1 NAG C4-C3-C2 2.31 114.40 111.025 q 5 MAN C2-C3-C4 -2.31 106.91 110.894 M 2 NAG O5-C5-C4 -2.31 105.22 110.834 M 2 NAG O4-C4-C5 2.30 115.00 109.308 f 1 NAG C1-O5-C5 -2.29 109.09 112.194 N 3 BMA O5-C1-C2 -2.29 107.24 110.774 V 3 BMA C2-C3-C4 -2.29 106.94 110.894 m 3 BMA C2-C3-C4 -2.28 106.96 110.895 S 4 MAN C1-C2-C3 2.27 112.45 109.678 g 4 MAN C1-C2-C3 2.27 112.45 109.675 R 1 NAG O4-C4-C3 -2.26 105.12 110.354 Y 2 NAG C1-O5-C5 2.26 115.25 112.195 R 2 NAG C1-O5-C5 -2.25 109.14 112.194 j 3 BMA C2-C3-C4 -2.25 107.00 110.895 S 2 NAG C3-C4-C5 -2.25 106.23 110.24



Continued from previous page...Mol Chain Res Type Atoms Z Observed(o) Ideal(o)5 S 5 MAN C2-C3-C4 -2.25 107.01 110.894 Q 2 NAG O4-C4-C5 2.25 114.87 109.305 q 5 MAN O5-C1-C2 -2.24 107.32 110.774 a 3 BMA C2-C3-C4 -2.24 107.03 110.894 F 3 BMA C2-C3-C4 -2.24 107.03 110.894 n 2 NAG O5-C5-C4 -2.23 105.39 110.835 q 3 BMA C2-C3-C4 -2.23 107.03 110.894 e 3 BMA C2-C3-C4 -2.22 107.05 110.895 U 4 MAN O5-C1-C2 -2.22 107.34 110.774 J 3 BMA C2-C3-C4 -2.22 107.05 110.894 a 3 BMA O5-C1-C2 -2.21 107.36 110.774 l 3 BMA C1-C2-C3 2.20 112.37 109.676 s 4 MAN C2-C3-C4 -2.20 107.08 110.896 s 1 NAG C3-C4-C5 -2.20 106.32 110.244 e 2 NAG O4-C4-C5 2.18 114.72 109.304 Z 3 BMA C2-C3-C4 -2.17 107.14 110.895 q 5 MAN C1-C2-C3 2.16 112.32 109.674 n 3 BMA C2-C3-C4 -2.16 107.16 110.896 T 4 MAN O5-C1-C2 -2.16 107.44 110.774 j 3 BMA O5-C1-C2 -2.16 107.44 110.774 l 2 NAG C1-O5-C5 2.15 115.11 112.194 O 2 NAG O4-C4-C5 2.15 114.64 109.305 S 5 MAN C1-C2-C3 2.15 112.31 109.674 a 2 NAG O4-C4-C5 2.14 114.61 109.306 T 3 BMA C2-C3-C4 -2.14 107.19 110.895 P 2 NAG O5-C1-C2 -2.13 107.92 111.294 M 3 BMA O5-C1-C2 -2.13 107.49 110.774 e 1 NAG C3-C4-C5 -2.12 106.45 110.244 l 3 BMA O5-C1-C2 -2.12 107.50 110.774 m 1 NAG O4-C4-C3 -2.11 105.46 110.354 e 3 BMA O5-C1-C2 -2.11 107.51 110.774 O 2 NAG C1-O5-C5 2.11 115.05 112.194 J 1 NAG O4-C4-C3 -2.11 105.48 110.354 Z 2 NAG O5-C5-C4 -2.10 105.71 110.834 X 3 BMA O5-C1-C2 -2.10 107.53 110.775 d 3 BMA C2-C3-C4 -2.09 107.27 110.894 r 1 NAG C3-C4-C5 -2.09 106.51 110.245 U 4 MAN C1-C2-C3 2.08 112.23 109.674 O 2 NAG O5-C1-C2 -2.08 108.00 111.294 m 3 BMA O5-C1-C2 -2.08 107.55 110.778 f 1 NAG C4-C3-C2 -2.08 107.97 111.024 r 3 BMA O5-C1-C2 -2.08 107.56 110.77



Continued from previous page...Mol Chain Res Type Atoms Z Observed(o) Ideal(o)5 q 1 NAG O4-C4-C3 -2.07 105.55 110.354 h 3 BMA C2-C3-C4 -2.07 107.32 110.895 q 4 MAN O5-C1-C2 -2.07 107.58 110.774 J 3 BMA O5-C1-C2 -2.07 107.58 110.777 p 1 NAG C3-C4-C5 -2.06 106.56 110.244 V 3 BMA O5-C1-C2 -2.05 107.60 110.774 e 2 NAG C1-O5-C5 2.05 114.97 112.194 V 2 NAG O5-C5-C4 -2.05 105.84 110.835 P 2 NAG C3-C4-C5 -2.05 106.59 110.244 X 2 NAG O5-C5-C4 -2.05 105.85 110.835 d 2 NAG O5-C5-C6 -2.04 104.00 107.204 Q 1 NAG C3-C4-C5 -2.04 106.59 110.244 Q 2 NAG C1-O5-C5 2.04 114.96 112.198 f 4 MAN O5-C1-C2 -2.04 107.62 110.776 T 2 NAG C3-C4-C5 -2.03 106.61 110.244 O 3 BMA C2-C3-C4 -2.03 107.39 110.898 f 3 BMA O5-C1-C2 -2.02 107.65 110.774 V 1 NAG O4-C4-C3 -2.02 105.68 110.355 S 3 BMA C1-O5-C5 2.01 114.92 112.195 d 5 MAN C2-C3-C4 -2.01 107.42 110.895 S 5 MAN O5-C1-C2 -2.00 107.68 110.774 Z 3 BMA O5-C1-C2 -2.00 107.68 110.77


All (132) torsion outliers are listed below:

Mol Chain Res Type Atoms6 s 3 BMA C4-C5-C6-O66 s 3 BMA O5-C5-C6-O65 d 2 NAG C4-C5-C6-O64 Y 1 NAG O5-C5-C6-O67 i 2 NAG O5-C5-C6-O67 k 2 NAG C4-C5-C6-O65 U 2 NAG O5-C5-C6-O66 T 1 NAG O5-C5-C6-O66 T 2 NAG O5-C5-C6-O65 R 2 NAG C4-C5-C6-O64 J 1 NAG O5-C5-C6-O66 s 1 NAG O5-C5-C6-O67 i 2 NAG C4-C5-C6-O65 P 2 NAG C4-C5-C6-O65 R 2 NAG O5-C5-C6-O6



Continued from previous page...Mol Chain Res Type Atoms4 c 1 NAG O5-C5-C6-O64 Y 1 NAG C4-C5-C6-O65 d 2 NAG O5-C5-C6-O65 P 2 NAG O5-C5-C6-O64 V 1 NAG O5-C5-C6-O64 K 1 NAG O5-C5-C6-O64 m 2 NAG O5-C5-C6-O64 Q 3 BMA O5-C5-C6-O64 l 2 NAG C4-C5-C6-O65 q 2 NAG C4-C5-C6-O66 T 3 BMA C4-C5-C6-O64 X 2 NAG C4-C5-C6-O68 f 2 NAG O5-C5-C6-O64 F 1 NAG O5-C5-C6-O64 N 2 NAG C4-C5-C6-O64 M 1 NAG O5-C5-C6-O64 X 1 NAG O5-C5-C6-O64 r 3 BMA O5-C5-C6-O64 c 1 NAG C4-C5-C6-O64 m 3 BMA O5-C5-C6-O65 d 4 MAN O5-C5-C6-O66 s 4 MAN O5-C5-C6-O66 s 1 NAG C4-C5-C6-O66 T 1 NAG C4-C5-C6-O64 F 1 NAG C4-C5-C6-O64 M 1 NAG C4-C5-C6-O65 q 2 NAG O5-C5-C6-O64 X 1 NAG C4-C5-C6-O68 f 2 NAG C4-C5-C6-O65 U 4 MAN O5-C5-C6-O65 S 5 MAN O5-C5-C6-O68 f 4 MAN O5-C5-C6-O64 n 3 BMA O5-C5-C6-O64 M 3 BMA O5-C5-C6-O64 c 3 BMA O5-C5-C6-O64 a 1 NAG O5-C5-C6-O64 e 3 BMA O5-C5-C6-O65 R 5 MAN O5-C5-C6-O64 j 3 BMA O5-C5-C6-O64 N 1 NAG O5-C5-C6-O64 K 1 NAG C4-C5-C6-O64 Y 3 BMA O5-C5-C6-O6



Continued from previous page...Mol Chain Res Type Atoms4 N 3 BMA O5-C5-C6-O64 F 3 BMA O5-C5-C6-O65 U 2 NAG C4-C5-C6-O66 T 4 MAN O5-C5-C6-O65 R 1 NAG O5-C5-C6-O65 S 4 MAN O5-C5-C6-O64 h 3 BMA O5-C5-C6-O64 J 3 BMA O5-C5-C6-O64 X 3 BMA O5-C5-C6-O64 t 3 BMA O5-C5-C6-O64 a 3 BMA O5-C5-C6-O64 V 3 BMA O5-C5-C6-O64 K 3 BMA O5-C5-C6-O64 Z 3 BMA O5-C5-C6-O65 U 5 MAN O5-C5-C6-O68 g 4 MAN O5-C5-C6-O64 m 2 NAG C4-C5-C6-O66 T 2 NAG C4-C5-C6-O67 b 2 NAG C4-C5-C6-O67 k 2 NAG O5-C5-C6-O65 U 3 BMA C4-C5-C6-O65 P 3 BMA C4-C5-C6-O65 R 4 MAN O5-C5-C6-O67 o 1 NAG O5-C5-C6-O68 f 3 BMA C4-C5-C6-O65 P 4 MAN O5-C5-C6-O65 d 5 MAN O5-C5-C6-O65 q 4 MAN O5-C5-C6-O67 p 1 NAG O5-C5-C6-O65 S 3 BMA C4-C5-C6-O68 g 3 BMA C4-C5-C6-O64 O 3 BMA O5-C5-C6-O64 V 1 NAG C4-C5-C6-O65 P 5 MAN O5-C5-C6-O65 q 5 MAN O5-C5-C6-O65 R 3 BMA C4-C5-C6-O64 e 2 NAG O5-C5-C6-O66 T 3 BMA O5-C5-C6-O64 Q 1 NAG O5-C5-C6-O64 J 1 NAG C4-C5-C6-O65 d 3 BMA C4-C5-C6-O67 k 1 NAG O5-C5-C6-O6



Continued from previous page...Mol Chain Res Type Atoms4 M 2 NAG C4-C5-C6-O64 X 2 NAG O5-C5-C6-O64 l 3 BMA O5-C5-C6-O65 S 2 NAG O5-C5-C6-O65 R 1 NAG C4-C5-C6-O64 h 1 NAG O5-C5-C6-O64 l 1 NAG O5-C5-C6-O64 j 1 NAG O5-C5-C6-O64 N 1 NAG C4-C5-C6-O64 a 1 NAG C4-C5-C6-O64 N 2 NAG O5-C5-C6-O64 l 2 NAG O5-C5-C6-O65 q 3 BMA C4-C5-C6-O64 O 2 NAG O5-C5-C6-O65 U 3 BMA O5-C5-C6-O65 P 3 BMA O5-C5-C6-O64 c 2 NAG O5-C5-C6-O65 R 3 BMA O5-C5-C6-O64 t 1 NAG O5-C5-C6-O64 Q 3 BMA C4-C5-C6-O68 f 3 BMA O5-C5-C6-O68 g 3 BMA O5-C5-C6-O65 q 1 NAG O5-C5-C6-O65 d 3 BMA O5-C5-C6-O67 o 2 NAG C4-C5-C6-O67 b 2 NAG O5-C5-C6-O65 S 3 BMA O5-C5-C6-O64 e 2 NAG C4-C5-C6-O64 Z 1 NAG O5-C5-C6-O64 M 1 NAG C1-C2-N2-C77 o 1 NAG C4-C5-C6-O66 s 4 MAN C4-C5-C6-O67 p 1 NAG C4-C5-C6-O6

There are no ring outliers.

No monomer is involved in short contacts.

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 J

Bond lengths Bond angles

Torsions Rings

Oligosaccharide Chain K


Torsions Rings


Oligosaccharide Chain M


Torsions Rings

Oligosaccharide Chain N


Torsions Rings


Oligosaccharide Chain O


Torsions Rings

Oligosaccharide Chain Q


Torsions Rings


Oligosaccharide Chain V


Torsions Rings

Oligosaccharide Chain X


Torsions Rings


Oligosaccharide Chain Y


Torsions Rings

Oligosaccharide Chain Z


Torsions Rings


Oligosaccharide Chain P


Torsions Rings


Oligosaccharide Chain R


Torsions Rings


Oligosaccharide Chain S


Torsions Rings


Oligosaccharide Chain U


Torsions Rings

Oligosaccharide Chain T


Torsions Rings


Oligosaccharide Chain W


Torsions Rings

5.6 Ligand geometry i○

16 ligands 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 defined 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).


9 NAG B 1320 1 14,14,15 2.21 3 (21%) 17,19,21 0.80 1 (5%)9 NAG C 1302 1 14,14,15 2.15 4 (28%) 17,19,21 0.98 1 (5%)9 NAG A 1311 1 14,14,15 2.20 2 (14%) 17,19,21 0.92 1 (5%)




9 NAG B 1302 1 14,14,15 2.16 2 (14%) 17,19,21 0.77 1 (5%)9 NAG A 1303 1 14,14,15 2.18 2 (14%) 17,19,21 0.92 1 (5%)9 NAG A 1310 1 14,14,15 2.15 2 (14%) 17,19,21 0.77 09 NAG B 1301 1 14,14,15 2.05 2 (14%) 17,19,21 1.27 2 (11%)9 NAG C 1303 1 14,14,15 1.82 3 (21%) 17,19,21 0.91 09 NAG B 1303 1 14,14,15 2.15 1 (7%) 17,19,21 0.74 09 NAG A 1321 1 14,14,15 2.19 1 (7%) 17,19,21 0.75 09 NAG B 1309 1 14,14,15 2.19 3 (21%) 17,19,21 0.90 1 (5%)9 NAG C 1301 1 14,14,15 2.28 2 (14%) 17,19,21 1.29 1 (5%)9 NAG A 1302 1 14,14,15 2.10 1 (7%) 17,19,21 0.74 09 NAG B 1310 1 14,14,15 2.18 1 (7%) 17,19,21 0.79 1 (5%)9 NAG A 1301 1 14,14,15 2.14 2 (14%) 17,19,21 1.10 1 (5%)9 NAG C 1320 1 14,14,15 2.18 2 (14%) 17,19,21 0.97 1 (5%)

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 defined in theChemical Component Dictionary. Similar counts are reported in the Torsion and Rings columns.’-’ means no outliers of that kind were identified.

Mol Type Chain Res Link Chirals Torsions Rings9 NAG B 1320 1 - 1/6/23/26 0/1/1/19 NAG C 1302 1 - 1/6/23/26 0/1/1/19 NAG A 1311 1 - 1/6/23/26 0/1/1/19 NAG B 1302 1 - 1/6/23/26 0/1/1/19 NAG A 1303 1 - 1/6/23/26 0/1/1/19 NAG A 1310 1 - 1/6/23/26 0/1/1/19 NAG B 1301 1 - 1/6/23/26 0/1/1/19 NAG C 1303 1 - 1/6/23/26 0/1/1/19 NAG B 1303 1 - 1/6/23/26 0/1/1/19 NAG A 1321 1 - 2/6/23/26 0/1/1/19 NAG B 1309 1 - 2/6/23/26 0/1/1/19 NAG C 1301 1 - 1/6/23/26 0/1/1/19 NAG A 1302 1 - 1/6/23/26 0/1/1/19 NAG B 1310 1 - 1/6/23/26 0/1/1/19 NAG A 1301 1 - 2/6/23/26 0/1/1/19 NAG C 1320 1 - 2/6/23/26 0/1/1/1

All (33) bond length outliers are listed below:


Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å)9 C 1301 NAG O5-C1 7.52 1.55 1.439 A 1321 NAG O5-C1 7.19 1.55 1.439 B 1310 NAG O5-C1 7.19 1.55 1.439 A 1303 NAG O5-C1 7.15 1.55 1.439 B 1320 NAG O5-C1 7.15 1.55 1.439 B 1309 NAG O5-C1 7.12 1.55 1.439 A 1311 NAG O5-C1 7.11 1.55 1.439 B 1302 NAG O5-C1 7.09 1.55 1.439 C 1320 NAG O5-C1 7.07 1.55 1.439 A 1310 NAG O5-C1 7.00 1.54 1.439 B 1303 NAG O5-C1 6.99 1.54 1.439 C 1302 NAG O5-C1 6.88 1.54 1.439 A 1301 NAG O5-C1 6.88 1.54 1.439 A 1302 NAG O5-C1 6.80 1.54 1.439 B 1301 NAG O5-C1 6.57 1.54 1.439 C 1303 NAG O5-C1 5.09 1.51 1.439 C 1303 NAG C4-C3 2.67 1.59 1.529 C 1302 NAG C4-C3 2.33 1.58 1.529 C 1302 NAG C3-C2 -2.32 1.47 1.529 C 1302 NAG C4-C5 2.26 1.57 1.539 C 1301 NAG O3-C3 2.22 1.48 1.439 A 1311 NAG C3-C2 -2.18 1.47 1.529 A 1301 NAG C3-C2 -2.18 1.47 1.529 B 1309 NAG C3-C2 -2.13 1.48 1.529 B 1301 NAG C3-C2 -2.12 1.48 1.529 A 1310 NAG C3-C2 -2.06 1.48 1.529 A 1303 NAG C3-C2 -2.04 1.48 1.529 B 1320 NAG C4-C3 2.04 1.57 1.529 B 1302 NAG C4-C3 2.04 1.57 1.529 B 1309 NAG C4-C3 2.03 1.57 1.529 B 1320 NAG C3-C2 -2.02 1.48 1.529 C 1303 NAG C3-C2 -2.02 1.48 1.529 C 1320 NAG C4-C3 2.01 1.57 1.52


Mol Chain Res Type Atoms Z Observed(o) Ideal(o)9 A 1301 NAG C4-C3-C2 -3.26 106.24 111.029 C 1301 NAG C4-C3-C2 -3.23 106.28 111.029 C 1302 NAG C4-C3-C2 -3.20 106.33 111.029 C 1320 NAG C4-C3-C2 -2.94 106.71 111.029 B 1301 NAG C4-C3-C2 -2.79 106.93 111.029 A 1311 NAG C4-C3-C2 -2.68 107.09 111.02



Continued from previous page...Mol Chain Res Type Atoms Z Observed(o) Ideal(o)9 A 1303 NAG C4-C3-C2 -2.50 107.35 111.029 B 1309 NAG C4-C3-C2 -2.48 107.38 111.029 B 1320 NAG C4-C3-C2 -2.15 107.86 111.029 B 1310 NAG C4-C3-C2 -2.03 108.04 111.029 B 1302 NAG C4-C3-C2 -2.00 108.08 111.029 B 1301 NAG C1-O5-C5 -2.00 109.48 112.19


All (20) torsion outliers are listed below:

Mol Chain Res Type Atoms9 A 1301 NAG O5-C5-C6-O69 A 1321 NAG O5-C5-C6-O69 C 1320 NAG O5-C5-C6-O69 A 1310 NAG O5-C5-C6-O69 B 1310 NAG O5-C5-C6-O69 B 1302 NAG O5-C5-C6-O69 B 1320 NAG O5-C5-C6-O69 A 1302 NAG O5-C5-C6-O69 A 1311 NAG O5-C5-C6-O69 A 1303 NAG O5-C5-C6-O69 C 1301 NAG O5-C5-C6-O69 B 1303 NAG O5-C5-C6-O69 A 1301 NAG C4-C5-C6-O69 C 1302 NAG O5-C5-C6-O69 C 1303 NAG O5-C5-C6-O69 B 1301 NAG O5-C5-C6-O69 B 1309 NAG O5-C5-C6-O69 A 1321 NAG C4-C5-C6-O69 C 1320 NAG C4-C5-C6-O69 B 1309 NAG C4-C5-C6-O6

There are no ring outliers.

No monomer is involved in short contacts.

5.7 Other polymers i○

There are no such residues in this entry.



5.8 Polymer linkage issues i○

There are no chain breaks in this entry.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#polymer_linkage


6 Map visualisation i○

This section contains visualisations of the EMDB entry EMD-0404. These allow visual inspectionof the internal detail of the map and identification of artifacts.

No raw map or half-maps were deposited for this entry and therefore no images, graphs, etc.pertaining to the raw map can be shown.

6.1 Orthogonal projections i○

6.1.1 Primary map

X Y Z

The images above show the map projected in three orthogonal directions.

6.2 Central slices i○

6.2.1 Primary map

X Index: 150 Y Index: 150 Z Index: 150

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#map_visualisation

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#orthogonal_projections

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#central_slices


The images above show central slices of the map in three orthogonal directions.

6.3 Largest variance slices i○

6.3.1 Primary map

X Index: 154 Y Index: 158 Z Index: 154

The images above show the largest variance slices of the map in three orthogonal directions.

6.4 Orthogonal surface views i○

6.4.1 Primary map

X Y Z

The images above show the 3D surface view of the map at the recommended contour level 1.2.These images, in conjunction with the slice images, may facilitate assessment of whether an ap-propriate contour level has been provided.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#largest_variance_slices

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#orthogonal_views


6.5 Mask visualisation i○

This section was not generated. No masks/segmentation were deposited.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#masks


7 Map analysis i○

This section contains the results of statistical analysis of the map.

7.1 Map-value distribution i○

The map-value distribution is plotted in 128 intervals along the x-axis. The y-axis is logarithmic.A spike in this graph at zero usually indicates that the volume has been masked.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#map_analysis

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#map_value_distribution


7.2 Volume estimate i○

The volume at the recommended contour level is 452 nm3; this corresponds to an approximatemass of 408 kDa.

The volume estimate graph shows how the enclosed volume varies with the contour level. Therecommended contour level is shown as a vertical line and the intersection between the line andthe curve gives the volume of the enclosed surface at the given level.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#volume_estimate


7.3 Rotationally averaged power spectrum i○

*Reported resolution corresponds to spatial frequency of 0.222 Å−1

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#raps


8 Fourier-Shell correlation i○

This section was not generated. No FSC curve or half-maps provided.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#fsc_validation


9 Map-model fit i○

This section contains information regarding the fit between EMDB map EMD-0404 and PDBmodel 6NB7. Per-residue inclusion information can be found in section 3 on page 17.

9.1 Map-model overlay i○

X Y Z

The images above show the 3D surface view of the map at the recommended contour level 1.2 at50% transparency in yellow overlaid with a ribbon representation of the model coloured in blue.These images allow for the visual assessment of the quality of fit between the atomic model andthe map.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#map_model_fit

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#map_model_overlay


9.2 Atom inclusion i○

At the recommended contour level, 91% of all backbone atoms, 85% of all non-hydrogen atoms,are inside the map.

https://www.wwpdb.org/validation/2017/EMValidationReportHelp#atom_inclusion_by_contour

full wwpdb em map/model validation report ifiles.rcsb.org/pub/pdb/validation_reports/nb/6nb7/... ·...

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