Full wwpdb X-ray Structure Validation Report i

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1 Full wwpdb X-ray Structure Validation Report i Mar 14, :38 pm GMT PDB ID : 4Z5R Title : Rontalizumab Fab bound to Interferon-a2 Authors : Eigenbrot, C.; Maurer, B.; Bosanac, I. Deposited on : Resolution : 3.00 Å(reported) This is a Full wwpdb X-ray Structure Validation Report for a publicly released PDB entry. We welcome your comments at validation@mail.wwpdb.org A user guide is available at with 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: MolProbity : 4.02b-467 Mogul : (157068), CSD as539be (2018) Xtriage (Phenix) : 1.13 EDS : trunk31020 Percentile statistics : v01 (using entries in the PDB archive December 27th 2017) Refmac : CCP4 : 7.0 (Gargrove) Ideal geometry (proteins) : Engh & Huber (2001) Ideal geometry (DNA, RNA) : Parkinson et al. (1996) Validation Pipeline (wwpdb-vp) : trunk31020

2 Page 2 Full wwpdb X-ray Structure Validation Report 4Z5R 1 Overall quality at a glance i The following experimental techniques were used to determine the structure: X-RAY DIFFRACTION The reported resolution of this entry is 3.00 Å. Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown in the following graphic. The table shows the number of entries on which the scores are based. Metric Whole archive Similar resolution (#Entries) (#Entries, resolution range(å)) R free ( ) Clashscore ( ) Ramachandran outliers ( ) Sidechain outliers ( ) RSRZ outliers ( ) The table below summarises the geometric issues observed across the polymeric chains and their fit to the electron density. The red, orange, yellow and green segments on the lower bar indicate the fraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. 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 dot representing fractions <=5% The upper red bar (where present) indicates the fraction of residues that have poor fit to the electron density. The numeric value is given above the bar. Mol Chain Length Quality of chain 1 D E F G H I 165

3 Page 3 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Length Quality of chain 1 N X A J L P R T V Y B K M Q S U W Z 225

4 Page 4 Full wwpdb X-ray Structure Validation Report 4Z5R 2 Entry composition i There are 4 unique types of molecules in this entry. The entry contains atoms, of which 0 are hydrogens and 0 are deuteriums. In the tables below, the ZeroOcc column contains the number of atoms modelled with zero occupancy, the AltConf column contains the number of residues with at least one atom in alternate conformation and the Trace column contains the number of residues modelled with at most 2 atoms. Molecule 1 is a protein called Interferon alpha-2. Mol Chain Residues Atoms ZeroOcc AltConf Trace 1 D E F G H I X N Molecule 2 is a protein called anti-ifn-a antibody rontalizumab light chain. Mol Chain Residues Atoms ZeroOcc AltConf Trace 2 J L V P R T

5 Page 5 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Residues Atoms ZeroOcc AltConf Trace 2 Y A Molecule 3 is a protein called anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab). Mol Chain Residues Atoms ZeroOcc AltConf Trace 3 K M W Q S U Z B Molecule 4 is SULFATE ION (three-letter code: SO4) (formula: O 4 S).

6 Page 6 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Residues Atoms ZeroOcc AltConf 4 J 1 Total O S J 1 Total O S L 1 Total O S F 1 Total O S V 1 Total O S V 1 Total O S G 1 Total O S P 1 Total O S

7 Page 7 Full wwpdb X-ray Structure Validation Report 4Z5R 3 Residue-property plots i These plots are drawn for all protein, RNA and DNA chains in the entry. The first graphic for a chain summarises the proportions of the various outlier classes displayed in the second graphic. The second graphic shows the sequence view annotated by issues in geometryand electron density. Residues are color-coded according to the number of geometric quality criteria for which they contain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. A red dot above a residue indicates a poor fit to the electron density (RSRZ > 2). Stretches of 2 or more consecutive residues without any outlier are shown as a green connector. Residues present in the sample, but not in the model, are shown in grey. Molecule 1: Interferon alpha-2 Chain D: E141 R144 A145 E146 R149 N156 ARG L9 G10 S11 R12 R13 K23 R33 E42 N45 Q46 F47 Q48 K49 A50 E51 T52 I53 P54 M59 I60 Q61 D82 Y89 E96 I100 Q101 G102 V103 M111 K112 S115 Q124 L128 Molecule 1: Interferon alpha-2 Chain E: E146 R149 N156 ARG L9 G10 S11 R12 R13 R33 E42 N45 Q46 F47 Q48 I53 P54 M59 I60 Q61 D82 L92 G102 V103 M111 K112 S115 V119 Y122 F123 Q124 L128 E141 R144 A145 Molecule 1: Interferon alpha-2 Chain F: L110 M111 K112 E113 D114 S115 R120 Q124 R125 L128 E141 R144 A145 E146 R149 N156 ARG L9 G10 S11 R12 R13 K23 L30 K31 D32 R33 H34 D35 E42 F43 G44 ASN F47 Q48 K49 A50 I53 P54 M59 I60 Q61 N65 S68 D82 Y89 E96 I100 Q101 G102 V103 Molecule 1: Interferon alpha-2 Chain G: L9 G10 S11 R12 R13 K31 D32 R33 H34 D35 E42 N45 PHE A50 I53 P54 M59 I60 Q61 N65 D82 E96 I100 Q101 G102 V103 G104 V105 MET E113 D114 S115 V119

8 Page 8 Full wwpdb X-ray Structure Validation Report 4Z5R Y122 R125 E132 E141 R144 R149 N156 ARG Molecule 1: Interferon alpha-2 Chain H: R149 N156 ARG L9 G10 S11 R12 R13 K31 E42 N45 PHE Q48 K49 A50 I53 P54 M59 I60 Q61 D82 E96 I100 V103 M111 K112 E113 D114 S115 R125 E141 R144 A145 E146 Molecule 1: Interferon alpha-2 Chain I: E141 R144 A145 E146 I147 M148 R149 N156 ARG L9 G10 S11 R12 R13 F27 L30 R33 E42 F43 G44 N45 PHE A50 I53 P54 M59 I60 Q61 D82 Y89 L92 E96 I100 V103 M111 K112 S115 Molecule 1: Interferon alpha-2 Chain X: M111 D114 S115 Q124 K134 E141 R144 A145 E146 I147 M148 R149 N156 ARG L9 G10 S11 R12 R13 A19 R22 K23 L30 R33 E42 F43 ASN PHE Q48 K49 A50 E51 T52 I53 P54 M59 I60 Q61 S68 D82 Y89 L92 E96 I100 V103 Molecule 1: Interferon alpha-2 Chain N: S115 Q124 L128 E141 R144 A145 E146 I147 M148 R149 L157 Q158 E159 S160 L161 ARG L9 G10 S11 R12 R13 R22 S28 C29 L30 R33 E42 F43 G44 N45 Q46 F47 Q48 K49 A50 I53 P54 M59 I60 Q61 N65 D82 E96 I100 Q101 G102 M111 K112 E113 D114 Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain J: D1 I2 Q3 M4 R24 V27B S27C T27D S28 S29 K39 E81 Q100 K126 L135 R142 V146 Q147 W148 K149 A153 V163 S168 S182 S202 E213

9 Page 9 Full wwpdb X-ray Structure Validation Report 4Z5R Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain L: D1 I2 Q3 M4 L11 R24 V27B S27C T27D S28 S29 K39 E81 Q100 K107 R108 E123 Q124 G128 Q147 W148 L154 Q155 S159 S171 E195 V196 T197 N210 E213 Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain V: D1 I2 Q3 M4 L11 S12 A13 S14 R24 A25 S26 V27B S27C T27D S28 S29 K39 E81 Q100 S114 E123 T129 K149 L154 D167 D170 Y186 Y192 F209 E213 Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain P: D1 I2 Q3 M4 T5 Q6 L11 S14 R24 V27B S27C T27D S28 S29 K39 E81 Q100 S114 R142 K149 N152 A153 L154 V163 S182 D185 T197 E213 Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain R: V191 Y192 A193 C194 E195 V196 T197 V205 S208 F209 N210 R211 G212 E213 D1 I2 Q3 M4 S14 R24 V27B S27C T27D S28 S29 K39 V58 P59 S60 R61 E81 Q100 F118 P119 D122 E123 A130 S131 V132 V133 C134 L135 Y140 P141 K145 V146 Q147 W148 S156 S159 S177 T178 L179 Y186 E187 K188 H189 K190 Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain T: D1 I2 Q3 M4 R24 V27B S27C T27D S28 S29 K39 E81 I94 Q100 E123 L136 R142 K145 L154 Q160 E161 D167 S171 S176 S182 D185 Y186 Y192 V196 T197 F209 N210 E213 Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain Y: PHE ASN ARG ALA TRP ASN ALA ASN TYR ALA TYR TYR ALA D1 I2 Q3 M4 S12 A13 S14 R24 V27B S27C T27D S28 S29 Y30 I94 Q100 I106 ARG ALA ALA PHE ILE PHE ALA ASN ASN PHE TYR ARG

10 Page 10 Full wwpdb X-ray Structure Validation Report 4Z5R Molecule 2: anti-ifn-a antibody rontalizumab light chain Chain A: L175 S176 S177 T178 L179 T180 L181 A184 D185 Y186 E187 K188 H189 K190 V191 Y192 A193 C194 E195 V196 T197 L201 S202 S203 P204 V205 T206 K207 S208 F209 E213 D1 I2 Q3 M4 L11 S14 R24 V27B S27C T27D S28 S29 Y30 K39 L54 E81 Q100 F116 I117 F118 P119 P120 S121 D122 E123 Q124 L125 T129 A130 S131 V132 V133 C134 L135 R142 E143 V146 Q147 W148 K149 V150 D151 N152 E161 S162 V163 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain K: E1 V12 T24 Y27 I51 T57 R76 R83 W95 F99 S113 T116 P119 S120 S128 G133 L138 Y145 V150 A158 T183 S187 C196 P213 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain M: E1 E6 V12 Q13 T24 Y27 I51 T57 R76 R83 W95 F99 S113 T116 F122 S128 G133 L141 D144 E148 P149 A158 P167 L178 T183 C196 H200 S203 P213 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain W: P213 E1 V12 Q13 T24 Y27 I33 I51 I56 T57 R66 R76 R83 D86 W95 F99 S113 A114 S115 T116 P119 S128 G133 V150 T151 L178 T183 S187 T191 C196 K201 P202 S203 N204 T205 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain Q: E1 L11 V12 Q13 T24 Y27 I33 Y54 D55 I56 R76 R83 W95 F99 S113 T116 K117 G118 P119 S127 S128 G133 L141 Y145 F146 P147 P167 L178 S179 T183 C196 K201 P202 P213 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab)

11 Page 11 Full wwpdb X-ray Structure Validation Report 4Z5R Chain S: H200 K201 D208 E212 P213 E1 V12 Q13 T24 Y27 I51 Y54 D55 I56 T57 K64 R76 R83 W95 F99 S113 F122 P123 P126 S127 S128 G133 G134 T135 A136 A137 S161 L178 V182 S187 T191 Q192 T193 Y194 N197 V198 N199 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain U: V181 V182 T183 S186 T191 Q192 T193 Y194 I195 C196 N197 K201 P202 S203 N204 D208 V211 E212 P213 E1 V12 Q13 T24 Y27 I51 T57 N58 T68 R76 N82A R83 A84 E85 W95 F99 S113 T116 P123 L124 A125 P126 S127 S128 G133 A136 A137 L138 V150 S156 G157 A158 L159 T160 Q171 L178 Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain Z: TRP ASN ALA PHE ALA TYR TYR ILE ASN ASN ASN E1 V12 Q13 T24 Y27 I51 T57 N58 R76 N82A R83 W95 F99 S113 ALA PHE ALA ALA ALA TYR PHE Molecule 3: anti-ifn-a antibody rontalizumab heavy chain modules VH and CH1 (Fab) Chain B: K210 V211 E212 P213 E1 V12 Q13 L18 T24 Y27 I51 T57 R76 R83 W95 F99 S113 P119 F122 P123 L124 A125 P126 S127 S128 G133 G134 A137 L138 G139 Y145 N155 S177 T191 Q192 T193 Y194 K201 D208 K209

12 Page 12 Full wwpdb X-ray Structure Validation Report 4Z5R 4 Data and refinement statistics i Property Value Source Space group P Depositor Cell constants 90.83Å Å 98.14Å a, b, c, α, β, γ Depositor Resolution (Å) Depositor EDS % Data completeness (in resolution range) 94.8 ( ) 94.9 ( ) Depositor EDS R merge (Not available) Depositor R sym 0.10 Depositor < I/σ(I) > (at 3.01Å) Xtriage Refinement program REFMAC Depositor 0.223, Depositor R, R free 0.215, DCC R free test set 2285 reflections (2.24%) wwpdb-vp Wilson B-factor (Å 2 ) 65.6 Xtriage Anisotropy Xtriage Bulk solvent k sol (e/å 3 ), B sol (Å 2 ) 0.32, 36.3 EDS L-test for twinning 2 < L > = 0.50, < L 2 > = 0.33 Xtriage Estimated twinning fraction No twinning to report. Xtriage F o,f c correlation 0.93 EDS Total number of atoms wwpdb-vp Average B, all atoms (Å 2 ) 75.0 wwpdb-vp Xtriage s analysis on translational NCS is as follows: The largest off-origin peak in the Patterson function is 14.73% of the height of the origin peak. No significant pseudotranslation is detected. 1 Intensities estimated from amplitudes. 2 Theoretical values of < L >, < L 2 > for acentric reflections are 0.5, respectively for untwinned datasets, and 0.375, 0.2 for perfectly twinned datasets.

13 Page 13 Full wwpdb X-ray Structure Validation Report 4Z5R 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: SO4 The Z score for a bond length (or angle) is the number of standard deviations the observed value is removed from the expected value. A bond length (or angle) with Z > 5 is considered an outlier worth inspection. RMSZ is the root-mean-square of all Z scores of the bond lengths (or angles). Mol Chain Bond lengths Bond angles RMSZ # Z >5 RMSZ # Z >5 1 D / /1594 (0.3%) 1 E / /1594 (0.3%) 1 F / /1579 (0.4%) 1 G / /1534 (0.3%) 1 H / /1563 (0.3%) 1 I /1147 (0.1%) /1540 (0.3%) 1 N / /1638 (0.4%) 1 X / /1547 (0.3%) 2 A / /2317 (0.0%) 2 J / /2317 (0.0%) 2 L / /2317 (0.0%) 2 P / /2317 (0.0%) 2 R / /2317 (0.0%) 2 T /1707 (0.1%) /2317 (0.0%) 2 V / /2317 (0.0%) 2 Y / /1169 (0.1%) 3 B / /2270 (0.3%) 3 K / /2270 (0.1%) 3 M /1664 (0.1%) /2270 (0.1%) 3 Q /1664 (0.1%) /2270 (0.1%) 3 S / /2270 (0.1%) 3 U / /2270 (0.2%) 3 W /1664 (0.1%) /2270 (0.2%) 3 Z / /1295 (0.4%) All All /34788 (0.0%) /47162 (0.2%) Chiral center outliers are detected by calculating the chiral volume of a chiral center and verifying if the center is modelled as a planar moiety or with the opposite hand.a planarity outlier is detected by checking planarity of atoms in a peptide group, atoms in a mainchain group or atoms of a sidechain that are expected to be planar.

14 Page 14 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain #Chirality outliers #Planarity outliers 1 D E F G H I N X Q Z 0 1 All All 0 12 All (5) bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å) 1 I 45 ASN C-O W 13 CD-OE Q 13 CD-OE M 13 CD-OE T 27(B) CB-CG All (81) bond angle outliers are listed below: Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 1 G 13 ARG NE-CZ-NH D 13 ARG NE-CZ-NH E 13 ARG NE-CZ-NH I 13 ARG NE-CZ-NH N 13 ARG NE-CZ-NH F 13 ARG NE-CZ-NH X 13 ARG NE-CZ-NH H 13 ARG NE-CZ-NH B 83 ARG NE-CZ-NH M 83 ARG NE-CZ-NH K 83 ARG NE-CZ-NH U 83 ARG NE-CZ-NH W 83 ARG NE-CZ-NH S 83 ARG NE-CZ-NH Q 83 ARG NE-CZ-NH B 83 ARG NE-CZ-NH E 13 ARG NE-CZ-NH G 13 ARG NE-CZ-NH M 83 ARG NE-CZ-NH

15 Page 15 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 3 K 83 ARG NE-CZ-NH N 13 ARG NE-CZ-NH U 83 ARG NE-CZ-NH Q 83 ARG NE-CZ-NH W 83 ARG NE-CZ-NH S 83 ARG NE-CZ-NH D 13 ARG NE-CZ-NH I 13 ARG NE-CZ-NH H 13 ARG NE-CZ-NH F 13 ARG NE-CZ-NH X 13 ARG NE-CZ-NH Z 13 CA-CB-CG B 13 CA-CB-CG U 13 CA-CB-CG E 13 ARG CG-CD-NE I 13 ARG CG-CD-NE Y 27(B) CG1-CB-CG Z 83 ARG CD-NE-CZ D 13 ARG CG-CD-NE G 13 ARG CG-CD-NE N 13 ARG CG-CD-NE F 13 ARG CG-CD-NE J 27(B) CG1-CB-CG X 13 ARG CG-CD-NE R 27(B) CG1-CB-CG H 13 ARG CG-CD-NE L 27(B) CG1-CB-CG V 27(B) CG1-CB-CG P 27(B) CG1-CB-CG A 27(B) CG1-CB-CG Z 83 ARG NE-CZ-NH T 27(B) CG1-CB-CG N 13 ARG CD-NE-CZ H 13 ARG CD-NE-CZ F 13 ARG CD-NE-CZ G 13 ARG CD-NE-CZ X 13 ARG CD-NE-CZ U 13 CB-CG-CD I 13 ARG CD-NE-CZ D 13 ARG CD-NE-CZ E 13 ARG CD-NE-CZ Z 83 ARG NE-CZ-NH

16 Page 16 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 3 B 13 CB-CG-CD Z 13 CB-CG-CD N 45 ASN N-CA-C G 33 ARG NE-CZ-NH N 33 ARG NE-CZ-NH B 83 ARG CD-NE-CZ Q 83 ARG CD-NE-CZ S 83 ARG CD-NE-CZ W 83 ARG CD-NE-CZ N 33 ARG NE-CZ-NH U 83 ARG CD-NE-CZ K 83 ARG CD-NE-CZ M 83 ARG CD-NE-CZ I 33 ARG NE-CZ-NH B 13 CG-CD-NE W 13 CG-CD-OE F 33 ARG NE-CZ-NH E 33 ARG NE-CZ-NH D 33 ARG NE-CZ-NH F 33 ARG NE-CZ-NH There are no chirality outliers. All (12) planarity outliers are listed below: Mol Chain Res Type Group 1 D 13 ARG Sidechain 1 E 13 ARG Sidechain 1 F 13 ARG Sidechain 1 G 13 ARG Sidechain 1 H 13 ARG Sidechain 1 I 13 ARG Sidechain 1 N 13 ARG Sidechain 1 N 44 Peptide 1 N 49 Peptide 3 Q 83 ARG Sidechain 1 X 13 ARG Sidechain 3 Z 83 ARG Sidechain

17 Page 17 Full wwpdb X-ray Structure Validation Report 4Z5R 5.2 Too-close contacts i In the following table, the Non-H and H(model) columns list the number of non-hydrogen atoms and hydrogen atoms in the chain respectively. The H(added) column lists the number of hydrogen atoms added and optimized by MolProbity. The Clashes column lists the number of clashes within the asymmetric unit, whereas Symm-Clashes lists symmetry related clashes. Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes 1 D E F G H I N X A J L P R T V Y B K M Q S U W Z F G J L P V All All The all-atom clashscore is defined as the number of clashes found per 1000 atoms (including hydrogen atoms). The all-atom clashscore for this structure is 3. All (235) close contacts within the same asymmetric unit are listed below, sorted by their clash magnitude.

18 Page 18 Full wwpdb X-ray Structure Validation Report 4Z5R Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:V:39::NZ 4:V:302:SO4:O :G:125:ARG:CZ 3:Q:56:ILE:HD :B:27:TYR:O 3:B:76:ARG:NH :Y:27(D)::HG22 2:Y:29::H :Q:27:TYR:O 3:Q:76:ARG:NH :K:27:TYR:O 3:K:76:ARG:NH :Z:27:TYR:O 3:Z:76:ARG:NH :M:27:TYR:O 3:M:76:ARG:NH :A:27(D)::HG22 2:A:29::H :J:27(D)::HG22 2:J:29::H :S:27:TYR:O 3:S:76:ARG:NH :P:27(D)::HG22 2:P:29::H :W:27:TYR:O 3:W:76:ARG:NH :U:27:TYR:O 3:U:76:ARG:NH :T:27(D)::HG22 2:T:29::H :M:158:ALA:HA 1:G:31::HE :R:27(D)::HG22 2:R:29::H :L:27(D)::HG22 2:L:29::H :V:27(D)::HG22 2:V:29::H :K:158:ALA:HA 1:F:31::HE :R:60::OG 3:U:68::OG :X:148:MET:HG2 2:Y:27(D)::HG :R:58::O 3:U:82(A):ASN:ND :V:167::HB3 2:V:170::OD :X:148:MET:HG2 2:Y:27(D)::CG :D:23::O 3:W:187::OG :E:45:ASN:OD1 1:E:46::N :G:141::OE1 1:G:144:ARG:NH :F:125:ARG:CZ 3:W:56:ILE:HD :F:68::HB2 1:X:89:TYR:OH :Z:13::NE2 1:N:28::O :J:149::HA 2:J:153:ALA:O :R:186:TYR:O 2:R:192:TYR:OH :T:186:TYR:O 2:T:192:TYR:OH :D:49::O 1:D:50:ALA:HB :E:141::OE1 1:E:144:ARG:NH :F:89:TYR:OH 1:X:68::HB :N:141::OE1 1:N:144:ARG:NH :E:45:ASN:O 1:E:47:PHE:N :G:125:ARG:HD2 3:Q:54:TYR:CE :Z:13::HE22 1:N:28::C :X:141::OE1 1:X:144:ARG:NH

19 Page 19 Full wwpdb X-ray Structure Validation Report 4Z5R Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 3:Z:82(A):ASN:OD1 2:A:54::HD :V:209:PHE:HB2 2:V:213::OE :I:148:MET:HG2 2:T:27(D)::HG :I:141::OE1 1:I:144:ARG:NH :H:125:ARG:CZ 3:S:56:ILE:HD :R:60::HG 3:U:68::HG :Z:13::NE2 1:N:28::C :Z:13::NE2 1:N:28::HA :Z:13::CD 1:N:28::HA :H:125:ARG:HD2 3:S:54:TYR:CE :F:141::OE1 1:F:144:ARG:NH :T:176::O 2:T:176::OG :K:187::OG 1:F:23::O :F:120:ARG:HB3 1:X:100:ILE:HD :J:142:ARG:HD2 2:J:163::HG :K:95:TRP:HB2 3:K:99:PHE:O :I:148:MET:HG2 2:T:27(D)::CG :U:24::OG1 3:U:76:ARG:NH :H:141::OE1 1:H:144:ARG:NH :Z:13::OE1 1:N:28::HA :F:102::O 1:F:103::C :D:49::O 1:D:50:ALA:CB :Q:95:TRP:HB2 3:Q:99:PHE:O :M:122:PHE:HB2 3:M:141::HB :R:60::HB2 3:U:68::HB :Q:24::OG1 3:Q:76:ARG:NH :R:159::HB2 2:R:179::HA :D:141::OE1 1:D:144:ARG:NH :V:186:TYR:O 2:V:192:TYR:OH :M:178::HD23 3:M:178::C :R:61:ARG:HA 3:U:68::HG :M:95:TRP:HB2 3:M:99:PHE:O :Q:119::HB3 3:Q:145:TYR:HB :R:60::CB 3:U:68::OG :X:49::O 1:X:51::N :S:24::OG1 3:S:76:ARG:NH :U:201::N 3:U:202::CD :W:24::OG1 3:W:76:ARG:NH :I:96::O 1:I:100:ILE:HG :G:125:ARG:HD2 3:Q:54:TYR:CD :F:49::O 1:F:50:ALA:CB

20 Page 20 Full wwpdb X-ray Structure Validation Report 4Z5R Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:T:160::HE22 3:U:171::HA :F:65:ASN:O 1:X:89:TYR:OH :H:31::HE2 3:U:13::HG :Y:94:ILE:HD13 3:Z:58:ASN:HB :L:108:ARG:HD2 2:L:171::HB :D:45:ASN:OD1 1:D:46::N :Z:24::OG1 3:Z:76:ARG:NH :A:163::HG22 2:A:175::HD :U:95:TRP:HB2 3:U:99:PHE:O :B:24::OG1 3:B:76:ARG:NH :S:197:ASN:ND2 3:S:208::OD :F:111:MET:HB2 1:F:114::HB :T:192:TYR:HB2 2:T:209:PHE:CE :W:119::HD2 3:W:205::HG :X:144:ARG:NH1 2:Y:29::OG :Q:141::HD12 3:Q:178::O :F:100:ILE:HG21 1:X:124::HE :Z:82(A):ASN:HD21 2:A:54::HD :X:96::O 1:X:100:ILE:HG :X:146::OE1 1:X:149:ARG:NH :I:146::OE1 1:I:149:ARG:NH :T:161::HA 2:T:176::O :F:89:TYR:OH 1:X:68::CB :M:24::OG1 3:M:76:ARG:NH :G:35::HB3 3:Q:33:ILE:HD :B:95:TRP:HB2 3:B:99:PHE:O :S:95:TRP:HB2 3:S:99:PHE:O :T:136::HD12 2:T:136::N :M:148::OE2 3:M:149::HA :W:95:TRP:HB2 3:W:99:PHE:O :F:68::CB 1:X:89:TYR:OH :K:95:TRP:CD1 3:K:95:TRP:C :L:210:ASN:O 2:L:213::HB :T:167::O 2:T:171::HA :F:103::HG12 1:F:103::O :H:146::OE1 1:H:149:ARG:NH :N:96::O 1:N:100:ILE:HG :U:95:TRP:CD1 3:U:95:TRP:C :V:24:ARG:CG 3:S:187::HB :K:24::OG1 3:K:76:ARG:NH :W:203::O 3:W:204:ASN:C

21 Page 21 Full wwpdb X-ray Structure Validation Report 4Z5R Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:H:96::O 1:H:100:ILE:HG :H:125:ARG:HD2 3:S:54:TYR:CZ :X:22:ARG:HD2 2:Y:30:TYR:OH :X:53:ILE:N 1:X:54::HD :Z:95:TRP:HB2 3:Z:99:PHE:O :G:96::O 1:G:100:ILE:HG :K:51:ILE:HG13 3:K:57::HG :L:148:TRP:HB2 2:L:155::HB :D:47:PHE:HD1 1:D:51::OE :M:51:ILE:HG13 3:M:57::HG :T:136::HD21 2:T:196::HG :E:146::OE1 1:E:149:ARG:NH :R:60::HB2 3:U:68::CB :S:95:TRP:CD1 3:S:95:TRP:C :H:31::HE2 3:U:13::CG :I:42::HG2 1:I:115::HA :F:35::HB3 3:W:33:ILE:HD :W:95:TRP:C 3:W:95:TRP:CD :X:42::HG2 1:X:115::HA :G:119::O 1:G:122:TYR:HB :K:196::O 3:K:196::SG :N:53:ILE:N 1:N:54::HD :F:146::OE1 1:F:149:ARG:NH :Z:95:TRP:C 3:Z:95:TRP:CD :F:96::O 1:F:100:ILE:HG :E:53:ILE:N 1:E:54::HD :L:123::HG3 2:L:124::N :Q:11::HB2 3:Q:147::HG :D:146::OE1 1:D:149:ARG:NH :L:39::HE2 2:L:81::O :B:119::HB3 3:B:145:TYR:HB :D:42::HG2 1:D:115::HA :E:124::O 1:E:128::HG :F:48::O 1:F:49::C :P:6::N 2:P:100::OE :P:39::HE2 2:P:81::O :Q:95:TRP:CD1 3:Q:95:TRP:C :W:51:ILE:HG13 3:W:57::HG :I:43:PHE:O 1:I:44::C :G:42::HG2 1:G:115::HA :N:146::OE1 1:N:149:ARG:NH

22 Page 22 Full wwpdb X-ray Structure Validation Report 4Z5R Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:V:26::HB3 3:S:191::HG :B:51:ILE:HG13 3:B:57::HG :V:39::HE2 2:V:81::O :X:49::C 1:X:51::H :Z:13::HE22 1:N:28::HA :M:95:TRP:CD1 3:M:95:TRP:C :P:11::HD23 2:P:11::C :T:182::OG 2:T:185::HB :H:42::HG2 1:H:115::HA :F:124::O 1:F:128::HG :V:11::C 2:V:11::HD :V:167::CB 2:V:170::OD :U:85::HB3 1:X:134::HE :H:53:ILE:N 1:H:54::HD :L:147::HB3 2:L:195::HB :M:200::ND1 3:M:203::OG :I:30::O 1:I:33:ARG:HG :I:53:ILE:N 1:I:54::HD :N:42::HG2 1:N:115::HA :S:51:ILE:HG13 3:S:57::HG :P:24:ARG:HB2 2:P:24:ARG:HE :S:198::HG12 3:S:199:ASN:N :U:51:ILE:HG13 3:U:57::HG :X:111:MET:HB2 1:X:114::HB :P:149::HG2 2:P:154::HD :B:95:TRP:CD1 3:B:95:TRP:C :G:53:ILE:N 1:G:54::HD :V:149::HE2 2:V:154::CD :X:148:MET:CG 2:Y:27(D)::CG :Z:51:ILE:HG13 3:Z:57::HG :D:53:ILE:N 1:D:54::HD :Z:13::NE2 1:N:28::CA :A:24:ARG:HE 2:A:24:ARG:HB :F:53:ILE:N 1:F:54::HD :L:11::C 2:L:11::HD :J:146::HG12 2:J:147::N :P:149::HA 2:P:153:ALA:O :Q:201::N 3:Q:202::CD :Z:13::HE22 1:N:28::CA :A:209:PHE:C 2:A:209:PHE:CD :F:42::HG2 1:F:115::HA

23 Page 23 Full wwpdb X-ray Structure Validation Report 4Z5R Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 2:P:182::OG 2:P:185::HB :T:94:ILE:HD13 3:U:58:ASN:HB :N:22:ARG:HD2 2:A:30:TYR:OH :E:119::O 1:E:122:TYR:HB :X:19:ALA:HA 1:X:148:MET:HE :D:96::O 1:D:100:ILE:HG :K:119::HB3 3:K:145:TYR:HB :N:46::O 1:N:48::N :N:30::O 1:N:33:ARG:HG :T:24:ARG:HE 2:T:24:ARG:HB :E:42::HG2 1:E:115::HA :F:49::O 1:F:50:ALA:HB :R:140:TYR:CG 2:R:141::HA :T:145::HB3 2:T:197::HB :T:39::HE2 2:T:81::O :X:148:MET:CG 2:Y:27(D)::HG :A:39::HE2 2:A:81::O :P:142:ARG:HD2 2:P:163::HG :W:66:ARG:NH2 3:W:86::OD :R:39::HE2 2:R:81::O :A:11::HD23 2:A:11::C :N:124::O 1:N:128::HG :F:30::O 1:F:33:ARG:HG :D:124::O 1:D:128::HG :J:39::HE2 2:J:81::O :Q:127::O 3:Q:128::CB :A:142:ARG:HD2 2:A:163::HG :S:178::HD23 3:S:178::C :X:30::O 1:X:33:ARG:HG All (5) symmetry-related close contacts are listed below. The label for Atom-2 includes the symmetry operator and encoded unit-cell translations to be applied. Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 3:S:13::NE2 1:I:27:PHE:CB[1_655] :J:202::OG 1:G:132::OE2[1_556] :D:89:TYR:OH 1:N:65:ASN:O[2_645] :G:65:ASN:O 1:I:89:TYR:OH[1_554] :X:23::O 3:B:113::CB[1_455]

24 Page 24 Full wwpdb X-ray Structure Validation Report 4Z5R 5.3 Torsion angles i Protein backbone i In the following table, the Percentiles column shows the percent Ramachandran outliers of the chain as a percentile score with respect to all X-ray entries followed by that with respect to entries of similar resolution. The Analysed column shows the number of residues for which the backbone conformation was analysed, and the total number of residues. Mol Chain Analysed Favoured Allowed Outliers Percentiles 1 D 137/165 (83%) 131 (96%) 4 (3%) 2 (2%) E 137/165 (83%) 131 (96%) 3 (2%) 3 (2%) F 134/165 (81%) 127 (95%) 4 (3%) 3 (2%) G 131/165 (79%) 126 (96%) 4 (3%) 1 (1%) H 133/165 (81%) 128 (96%) 4 (3%) 1 (1%) I 131/165 (79%) 126 (96%) 5 (4%) N 141/165 (86%) 129 (92%) 8 (6%) 4 (3%) X 131/165 (79%) 126 (96%) 5 (4%) A 215/218 (99%) 200 (93%) 14 (6%) 1 (0%) J 215/218 (99%) 207 (96%) 8 (4%) L 215/218 (99%) 204 (95%) 10 (5%) 1 (0%) P 215/218 (99%) 207 (96%) 8 (4%) R 215/218 (99%) 203 (94%) 11 (5%) 1 (0%) T 215/218 (99%) 207 (96%) 8 (4%) V 215/218 (99%) 207 (96%) 8 (4%) Y 108/218 (50%) 103 (95%) 5 (5%) B 209/225 (93%) 198 (95%) 9 (4%) 2 (1%) K 209/225 (93%) 201 (96%) 8 (4%) M 209/225 (93%) 199 (95%) 9 (4%) 1 (0%) Q 209/225 (93%) 200 (96%) 8 (4%) 1 (0%) S 209/225 (93%) 198 (95%) 11 (5%) U 209/225 (93%) 198 (95%) 10 (5%) 1 (0%) W 209/225 (93%) 200 (96%) 8 (4%) 1 (0%) Z 115/225 (51%) 112 (97%) 3 (3%) All All 4266/4864 (88%) 4068 (95%) 175 (4%) 23 (0%) 31 71

25 Page 25 Full wwpdb X-ray Structure Validation Report 4Z5R All (23) Ramachandran outliers are listed below: Mol Chain Res Type 1 E 46 3 U 204 ASN 1 N 47 PHE 1 N 48 1 D 50 ALA 1 E 48 2 L M F 50 ALA 1 G R N B F D 46 1 F 48 3 W 204 ASN 2 A Q 54 TYR 1 H 50 ALA 1 N 50 ALA 1 E B Protein sidechains i In the following table, the Percentiles column shows the percent sidechain outliers of the chain as a percentile score with respect to all X-ray entries followed by that with respect to entries of similar resolution. The Analysed column shows the number of residues for which the sidechain conformation was analysed, and the total number of residues. Mol Chain Analysed Rotameric Outliers Percentiles 1 D 129/152 (85%) 121 (94%) 8 (6%) E 129/152 (85%) 120 (93%) 9 (7%) F 128/152 (84%) 120 (94%) 8 (6%) G 124/152 (82%) 116 (94%) 8 (6%) H 127/152 (84%) 119 (94%) 8 (6%) I 125/152 (82%) 115 (92%) 10 (8%) 13 43

26 Page 26 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Analysed Rotameric Outliers Percentiles 1 N 133/152 (88%) 121 (91%) 12 (9%) X 126/152 (83%) 117 (93%) 9 (7%) A 192/193 (100%) 187 (97%) 5 (3%) J 192/193 (100%) 182 (95%) 10 (5%) L 192/193 (100%) 182 (95%) 10 (5%) P 192/193 (100%) 181 (94%) 11 (6%) R 192/193 (100%) 185 (96%) 7 (4%) T 192/193 (100%) 183 (95%) 9 (5%) V 192/193 (100%) 183 (95%) 9 (5%) Y 96/193 (50%) 90 (94%) 6 (6%) B 181/193 (94%) 175 (97%) 6 (3%) K 181/193 (94%) 172 (95%) 9 (5%) M 181/193 (94%) 172 (95%) 9 (5%) Q 181/193 (94%) 170 (94%) 11 (6%) S 181/193 (94%) 173 (96%) 8 (4%) U 181/193 (94%) 171 (94%) 10 (6%) W 181/193 (94%) 169 (93%) 12 (7%) Z 99/193 (51%) 94 (95%) 5 (5%) All All 3827/4304 (89%) 3618 (94%) 209 (6%) All (209) residues with a non-rotameric sidechain are listed below: Mol Chain Res Type 1 D 11 1 D 42 1 D 59 MET 1 D 61 1 D 82 1 D D 144 ARG 1 D 149 ARG 2 J 3 2 J 4 MET 2 J 24 ARG 2 J J 126

27 Page 27 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type 2 J J 142 ARG 2 J J J K 12 3 K 95 TRP 3 K K K K K K K E 11 1 E 42 1 E 59 MET 1 E 61 1 E 82 1 E 92 1 E E 144 ARG 1 E 149 ARG 2 L 3 2 L 4 MET 2 L 24 ARG 2 L L L 108 ARG 2 L L L L M 6 3 M 12 3 M 95 TRP 3 M M M M M M 196

28 Page 28 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type 1 F 11 1 F 42 1 F 59 MET 1 F 61 1 F 82 1 F F 144 ARG 1 F 149 ARG 2 V 3 2 V 4 MET 2 V 12 2 V 14 2 V 24 ARG 2 V V V V W 12 3 W 95 TRP 3 W W W W W W W W W W G 9 1 G 11 1 G 42 1 G 59 MET 1 G 61 1 G 82 1 G 144 ARG 1 G 149 ARG 2 P 3 2 P 4 MET 2 P 14 2 P 24 ARG 2 P 29

29 Page 29 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type 2 P P P 142 ARG 2 P 152 ASN 2 P P Q 12 3 Q 95 TRP 3 Q Q Q Q Q Q Q Q Q H 11 1 H 42 1 H 59 MET 1 H 61 1 H 82 1 H H 144 ARG 1 H 149 ARG 2 R 3 2 R 4 MET 2 R 14 2 R 24 ARG 2 R R R S 12 3 S 95 TRP 3 S S S S S S I 11 1 I 42

30 Page 30 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type 1 I 59 MET 1 I 61 1 I 82 1 I 92 1 I I I 144 ARG 1 I 149 ARG 2 T 3 2 T 4 MET 2 T 24 ARG 2 T T T 142 ARG 2 T T T U 12 3 U 13 3 U 95 TRP 3 U U U U U U U X 11 1 X 42 1 X 59 MET 1 X 61 1 X 82 1 X 92 1 X 144 ARG 1 X 148 MET 1 X 149 ARG 2 Y 3 2 Y 4 MET 2 Y 12 2 Y 14 2 Y 24 ARG 2 Y 100

31 Page 31 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type 3 Z 12 3 Z 13 3 Z 83 ARG 3 Z 95 TRP 3 Z N 9 1 N 11 1 N 42 1 N 49 1 N 59 MET 1 N 61 1 N 82 1 N 144 ARG 1 N 148 MET 1 N 149 ARG 1 N N A 3 2 A 4 MET 2 A 14 2 A 24 ARG 2 A B 12 3 B 13 3 B 95 TRP 3 B B 155 ASN 3 B 201 Some sidechains can be flipped to improve hydrogen bonding and reduce clashes. All (10) such sidechains are listed below: Mol Chain Res Type 2 J L L 152 ASN 2 L V Q 199 ASN 2 R X Y 79 1 N 158

32 Page 32 Full wwpdb X-ray Structure Validation Report 4Z5R 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 There are no carbohydrates in this entry. 5.6 Ligand geometry i 8 ligands are modelled in this entry. In the following table, the Counts columns list the number of bonds (or angles) for which Mogul statistics could be retrieved, the number of bonds (or angles) that are observed in the model and the number of bonds (or angles) that are defined in the Chemical Component Dictionary. The Link column lists molecule types, if any, to which the group is linked. The Z score for a bond length (or angle) is the number of standard deviations the observed value is removed from the expected 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 angles Counts RMSZ # Z > 2 Counts RMSZ # Z > 2 4 SO4 F 201-4,4, ,6, SO4 G 501-4,4, ,6, SO4 J 301-4,4, ,6, SO4 J 302-4,4, ,6, SO4 L 301-4,4, ,6, SO4 P 301-4,4, ,6, SO4 V 301-4,4, ,6, SO4 V 302-4,4, ,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 the Chemical 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 Rings 4 SO4 F /0/0/0 0/0/0/0 4 SO4 G /0/0/0 0/0/0/0

33 Page 33 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Type Chain Res Link Chirals Torsions Rings 4 SO4 J /0/0/0 0/0/0/0 4 SO4 J /0/0/0 0/0/0/0 4 SO4 L /0/0/0 0/0/0/0 4 SO4 P /0/0/0 0/0/0/0 4 SO4 V /0/0/0 0/0/0/0 4 SO4 V /0/0/0 0/0/0/0 There are no bond length outliers. There are no bond angle outliers. There are no chirality outliers. There are no torsion outliers. There are no ring outliers. 1 monomer is involved in 1 short contact: Mol Chain Res Type Clashes Symm-Clashes 4 V 302 SO 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.

34 Page 34 Full wwpdb X-ray Structure Validation Report 4Z5R 6 Fit of model and data i 6.1 Protein, DNA and RNA chains i In the following table, the column labelled #RSRZ> 2 contains the number (and percentage) of RSRZ outliers, followed by percent RSRZ outliers for the chain as percentile scores relative to all X-ray entries and entries of similar resolution. The OWAB column contains the minimum, median, 95 th percentile and maximum values of the occupancy-weighted average B-factor per residue. The column labelled Q< 0.9 lists the number of (and percentage) of residues with an average occupancy less than 0.9. Mol Chain Analysed <RSRZ> #RSRZ>2 OWAB(Å 2 ) Q<0.9 1 D 141/165 (85%) (2%) , 70, 120, E 141/165 (85%) (1%) , 71, 122, F 140/165 (84%) (2%) , 70, 121, G 137/165 (83%) (1%) , 61, 103, (0%) 1 H 139/165 (84%) (2%) , 80, 121, I 137/165 (83%) (2%) , 74, 104, N 145/165 (87%) (4%) , 83, 144, X 137/165 (83%) (2%) , 82, 115, A 217/218 (99%) (21%) , 96, 158, (1%) 2 J 217/218 (99%) , 54, 74, (0%) 2 L 217/218 (99%) , 52, 71, P 217/218 (99%) , 53, 73, R 217/218 (99%) (12%) , 84, 136, T 217/218 (99%) (0%) , 86, 110, V 217/218 (99%) , 57, 78, Y 110/218 (50%) , 80, 102, B 213/225 (94%) (9%) , 100, 159, K 213/225 (94%) , 54, 79, M 213/225 (94%) (0%) , 57, 84, Q 213/225 (94%) (0%) , 54, 81, S 213/225 (94%) (5%) , 85, 136, U 213/225 (94%) (10%) , 85, 134, W 213/225 (94%) (0%) , 58, 85, Z 117/225 (52%) , 82, 105, 116 0

35 Page 35 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Analysed <RSRZ> #RSRZ>2 OWAB(Å 2 ) Q<0.9 All All 4354/4864 (89%) (3%) , 71, 131, (0%) All (163) RSRZ outliers are listed below: Mol Chain Res Type RSRZ 3 B A A U R A A 209 PHE N A R S D B E 47 PHE A A A U F 111 MET B A B F A B I 45 ASN R 193 ALA A 192 TYR R 192 TYR H 45 ASN A F 47 PHE A 148 TRP A D A R

36 Page 36 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type RSRZ 3 U 194 TYR D 47 PHE U U A X N 47 PHE A N B H D U G A A 130 ALA U R B U U 197 ASN B I A R 209 PHE B 125 ALA U A Q F A U A B 122 PHE U B B A U A S B 194 TYR 2.8

37 Page 37 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type RSRZ 3 S B A A 116 PHE N A A 184 ALA S B A 186 TYR R R S 137 ALA R 118 PHE R A 118 PHE S U 158 ALA U 137 ALA R H E S 194 TYR M U A A A S S X N 45 ASN A R R R S B A H B A 152 ASN 2.4

38 Page 38 Full wwpdb X-ray Structure Validation Report 4Z5R Mol Chain Res Type RSRZ 2 R N R I T 210 ASN U U R 186 TYR X 111 MET S 122 PHE U R U 136 ALA R A A R G 45 ASN R B 137 ALA A U 125 ALA A R 148 TRP U A B I 111 MET R A A A N R 130 ALA R 210 ASN B R R A 117 ILE A S W

39 Page 39 Full wwpdb X-ray Structure Validation Report 4Z5R 6.2 Non-standard residues in protein, DNA, RNA chains i There are no non-standard protein/dna/rna residues in this entry. 6.3 Carbohydrates i There are no carbohydrates in this entry. 6.4 Ligands i In the following table, the Atoms column lists the number of modelled atoms in the group and the number defined in the chemical component dictionary. The B-factors column lists the minimum, median, 95 th percentile and maximum values of B factors of atoms in the group. The column labelled Q< 0.9 lists the number of atoms with occupancy less than 0.9. Mol Type Chain Res Atoms RSCC RSR B-factors(Å 2 ) Q<0.9 4 SO4 J 302 5/ ,86,93, SO4 P 301 5/ ,70,78, SO4 J 301 5/ ,76,85, SO4 F 201 5/ ,97,109, SO4 V 301 5/ ,74,85, SO4 G 501 5/ ,86,97, SO4 L 301 5/ ,69,81, SO4 V 302 5/ ,80,93, Other polymers i There are no such residues in this entry.