Full wwpdb/emdatabank EM Map/Model Validation Report io

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1 Full wwpdb/emdatabank EM Map/Model Validation Report io Apr 9, 218 2:5 PM EDT PDB ID : 6AUI EMDB ID: : EMD-76 Title : Human ribonucleotide reductase large subunit (alpha) with datp and CDP Authors : Brignole, E.J.; Drennan, C.L.; Asturias, F.J.; Tsai, K.L.; Penczek, P.A. Deposited on : Resolution : 3.3 Å(reported) This is a Full wwpdb/emdatabank EM Map/Model Validation Report for a publicly released PDB/EMDB entry. We welcome your comments at validation@mail.wwpdb.org A user guide is available at with specic help available everywhere you see the io symbol. MolProbity : 4.2b-467 Mogul : (15768), CSD as539be (218) Percentile statistics : v1 (using entries in the PDB archive December 27th 217) Ideal geometry (proteins) : Engh & Huber (21) Ideal geometry (DNA, RNA) : Parkinson et. al. (1996) Validation Pipeline (wwpdb-vp) : rb-23121

2 Page 2 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI 1 Overall quality at a glance io The following experimental techniques were used to determine the structure: ELECTRON MICROSCOPY The reported resolution of this entry is 3.3 Å. Percentile scores (ranging between -1) 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 EM structures (#Entries) (#Entries) Clashscore Ramachandran outliers Sidechain outliers The table below summarises the geometric issues observed across the polymeric chains. The red, orange, yellow and green segments on the bar indicate the fraction of residues that contain outliers for >=3, 2, 1 and 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% Mol Chain Length Quality of chain 1 A B C D E F 812

3 Page 3 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI 2 Entry composition io There are 5 unique types of molecules in this entry. The entry contains 3636 atoms, of which are hydrogens and are deuteriums. In the tables below, 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. ˆ Molecule 1 is a protein called Ribonucleoside-diphosphate reductase large subunit. Mol Chain Residues Atoms AltConf Trace 1 A 745 Total C N O S B 745 Total C N O S C 745 Total C N O S D 745 Total C N O S E 745 Total C N O S F 745 Total C N O S There are 12 discrepancies between the modelled and reference sequences: Chain Residue Modelled Actual Comment Reference A initiating methionine UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A expression tag UNP P23921 A -1 - expression tag UNP P23921 A -9 - expression tag UNP P23921 A -8 - expression tag UNP P23921 A -7 - expression tag UNP P23921 A -6 - expression tag UNP P23921 A -5 - expression tag UNP P23921 A -4 PRO - expression tag UNP P23921 A -3 - expression tag UNP P23921 A -2 - expression tag UNP P23921

4 Page 4 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Chain Residue Modelled Actual Comment Reference A -1 - expression tag UNP P23921 A - expression tag UNP P23921 B initiating methionine UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B expression tag UNP P23921 B -1 - expression tag UNP P23921 B -9 - expression tag UNP P23921 B -8 - expression tag UNP P23921 B -7 - expression tag UNP P23921 B -6 - expression tag UNP P23921 B -5 - expression tag UNP P23921 B -4 PRO - expression tag UNP P23921 B -3 - expression tag UNP P23921 B -2 - expression tag UNP P23921 B -1 - expression tag UNP P23921 B - expression tag UNP P23921 C initiating methionine UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C expression tag UNP P23921 C -1 - expression tag UNP P23921 C -9 - expression tag UNP P23921 C -8 - expression tag UNP P23921 C -7 - expression tag UNP P23921 C -6 - expression tag UNP P23921 C -5 - expression tag UNP P23921 C -4 PRO - expression tag UNP P23921 C -3 - expression tag UNP P23921 C -2 - expression tag UNP P23921 C -1 - expression tag UNP P23921 C - expression tag UNP P23921

5 Page 5 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Chain Residue Modelled Actual Comment Reference D initiating methionine UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D expression tag UNP P23921 D -1 - expression tag UNP P23921 D -9 - expression tag UNP P23921 D -8 - expression tag UNP P23921 D -7 - expression tag UNP P23921 D -6 - expression tag UNP P23921 D -5 - expression tag UNP P23921 D -4 PRO - expression tag UNP P23921 D -3 - expression tag UNP P23921 D -2 - expression tag UNP P23921 D -1 - expression tag UNP P23921 D - expression tag UNP P23921 E initiating methionine UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E expression tag UNP P23921 E -1 - expression tag UNP P23921 E -9 - expression tag UNP P23921 E -8 - expression tag UNP P23921 E -7 - expression tag UNP P23921 E -6 - expression tag UNP P23921 E -5 - expression tag UNP P23921 E -4 PRO - expression tag UNP P23921 E -3 - expression tag UNP P23921 E -2 - expression tag UNP P23921 E -1 - expression tag UNP P23921 E - expression tag UNP P23921 F initiating methionine UNP P23921 F expression tag UNP P23921

6 Page 6 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Chain Residue Modelled Actual Comment Reference F expression tag UNP P23921 F expression tag UNP P23921 F expression tag UNP P23921 F expression tag UNP P23921 F expression tag UNP P23921 F expression tag UNP P23921 F expression tag UNP P23921 F -1 - expression tag UNP P23921 F -9 - expression tag UNP P23921 F -8 - expression tag UNP P23921 F -7 - expression tag UNP P23921 F -6 - expression tag UNP P23921 F -5 - expression tag UNP P23921 F -4 PRO - expression tag UNP P23921 F -3 - expression tag UNP P23921 F -2 - expression tag UNP P23921 F -1 - expression tag UNP P23921 F - expression tag UNP P23921 ˆ Molecule 2 is 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE (three-letter code: DTP) (formula: C 1 H 16 N 5 O 12 P 3 ). Mol Chain Residues Atoms AltConf 2 A A

7 Page 7 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Mol Chain Residues Atoms AltConf 2 B B C C D D E E F F ˆ Molecule 3 is MAGNESIUM ION (three-letter code: MG) (formula: Mg). Mol Chain Residues Atoms AltConf Total Mg 3 D Total Mg 3 E Total Mg 3 B Total Mg 3 C Total Mg 3 A Total Mg 3 F ˆ Molecule 4 is CYTIDINE-5'-DIPHOSPHATE (three-letter code: CDP) (formula: C 9 H 15 N 3 O 11 P 2 ).

8 Page 8 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Mol Chain Residues Atoms AltConf 4 A B C D E F ˆ Molecule 5 is water. Mol Chain Residues Atoms AltConf Total O 5 A Total O 5 B Total O 5 C Total O 5 D Total O 5 E Total O 5 F 6 6 6

9 Page 9 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI 3 Residue-property plots io These plots are drawn for all protein, RNA and DNA chains in the entry. The rst 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 geometry. Residues are colorcoded according to the number of geometric quality criteria for which they contain at least one outlier: green =, yellow = 1, orange = 2 and red = 3 or more. 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: Ribonucleoside-diphosphate reductase large subunit Chain A: T734 P743 PRO ILE GLN PHE THR ASP THR ASP F532 L546 G551 W571 R594 M62 P63 T64 N613 N614 E615 S616 S622 N623 I624 Y625 T626 R627 R628 V629 G632 E633 F634 Q635 I636 L645 W651 Q688 A695 A696 E697 R698 G699 A7 F71 I72 D73 Q74 S75 Q76 H711 K719 M723 G731 R341 V342 D347 N354 E368 W39 Q397 G41 M45 R413 K414 Q418 C425 A442 L446 A447 S448 L449 N452 V469 V473 N476 L477 N478 K479 I48 N484 Y485 Y486 A491 N495 G54 V55 Q56 E523 L527 M17 R173 H179 D184 A185 T189 L192 L193 T21 Q214 L215 S216 L22 L221 K243 S244 A245 G246 G247 I248 G249 V25 A251 P274 M275 L276 R277 N281 Y285 V286 D287 Q288 N291 I299 E32 P33 W34 K315 E321 R326 L337 PRO S-1 H M1 H2 V3 I4 K5 R9 Q1 E11 D16 K17 S2 R21 V34 K42 S49 D57 T63 T68 Y74 L11 M115 V116 R13 Y137 H169 Molecule 1: Ribonucleoside-diphosphate reductase large subunit Chain B: G731 P743 PRO ILE GLN PHE THR ASP THR ASP F532 L546 G551 S559 S562 W571 R594 M62 P63 T64 N613 N614 E615 S616 S622 N623 I624 Y625 T626 R627 R628 V629 G632 E633 F634 Q635 I636 L645 W651 Q688 A695 A696 E697 R698 G699 A7 F71 I72 D73 Q74 H711 K719 M723 L337 V342 N354 E368 W39 Q397 G41 M45 R413 K414 Q418 I423 K424 C425 V433 A442 S448 L449 N452 V469 V473 N476 L477 N478 K479 I48 N484 Y485 Y486 A491 N495 G54 V55 Q56 E523 L527 H169 M17 R173 H179 D184 A185 T189 L192 L193 S194 T21 Q214 L215 S216 L22 L221 S244 A245 G246 G247 I248 G249 V25 A251 P274 M275 L276 R277 N281 Y285 V286 D287 Q288 N291 I299 E32 P33 W34 K315 E321 R326 PRO S-1 H M1 H2 V3 I4 K5 R9 Q1 E11 D16 S2 R21 V34 K42 S49 D57 T63 T68 Y74 L11 M115 V116 R13 Y137 D138 R139 Molecule 1: Ribonucleoside-diphosphate reductase large subunit

10 Page 1 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Chain C: PRO S-1 H M1 H2 V3 I4 K5 R9 Q1 E11 D16 K17 S2 R21 V34 K42 S49 D57 T63 T68 Y74 L11 M115 V116 R13 Y137 D138 R139 K158 V163 H169 M17 R173 H179 D184 A185 T189 L192 L193 S194 T21 Q214 L215 S216 L22 L221 K243 S244 A245 G246 G247 I248 G249 V25 A251 P274 M275 L276 R277 N281 Y285 V286 D287 Q288 N291 I299 E32 P33 W34 K315 E321 R326 L337 V342 N354 E368 W39 Q397 G41 M45 R413 K414 Q418 I423 K424 C425 V433 A442 L446 A447 S448 L449 N452 V469 V473 N476 L477 N478 K479 I48 N484 Y485 Y486 A491 N495 G54 V55 Q56 E523 L527 F532 L546 W571 M62 P63 T64 N613 N614 E615 S616 S622 N623 I624 Y625 T626 R627 R628 V629 G632 E633 F634 Q635 I636 L645 W651 I669 Q688 A695 A696 E697 R698 G699 A7 F71 I72 D73 Q74 S75 Q76 H711 K719 M723 G731 P743 PRO ILE GLN PHE THR ASP THR ASP Molecule 1: Ribonucleoside-diphosphate reductase large subunit Chain D: PRO S-1 H M1 H2 V3 I4 K5 R9 Q1 E11 D16 S2 R21 V34 K42 S49 T53 D57 T63 T68 Y74 L11 M115 V116 R13 Y137 D138 R139 K158 V163 H169 M17 R173 H179 D184 A185 T189 L192 L193 S194 T21 Q214 L215 S216 L22 L221 K243 S244 A245 G246 G247 I248 G249 V25 A251 P274 M275 L276 R277 Y285 V286 D287 Q288 N291 K292 R293 I299 E32 P33 W34 K315 E321 R326 L337 V342 N354 E368 W39 Q397 G41 M45 R413 K414 Q418 I423 K424 C425 V433 A442 L446 A447 S448 L449 N452 V469 V473 N476 L477 N478 K479 I48 N484 Y485 Y486 A491 N495 G54 V55 Q56 E523 L527 F532 L546 W571 M62 P63 T64 N613 N614 E615 S616 S622 N623 I624 Y625 T626 R627 R628 V629 G632 E633 F634 Q635 I636 L645 W651 I669 Q688 A695 A696 E697 R698 G699 A7 F71 I72 D73 Q74 S75 Q76 H711 K719 M723 G731 P743 PRO ILE GLN PHE THR ASP THR ASP Molecule 1: Ribonucleoside-diphosphate reductase large subunit Chain E: PRO S-1 H M1 H2 V3 I4 K5 R9 Q1 E11 D16 K17 S2 R21 V34 K42 S49 D57 T63 T68 Y74 L11 M115 V116 R13 Y137 D138 R139 H169 M17 R173 H179 D184 A185 T189 L192 L193 S194 T21 Q214 L215 S216 L22 L221 K243 S244 A245 G246 G247 I248 G249 V25 A251 P274 M275 L276 R277 N281 Y285 V286 D287 Q288 N291 I299 E32 P33 W34 K315 E321 R326 L337 V342 N354 E368 W39 I394 Q397 T398 G41 M45 R413 K414 Q418 I423 K424 C425 V433 A442 S448 L449 N452 V469 V473 N476 L477 N478 K479 I48 N484 Y485 Y486 A491 N495 G54 V55 Q56 E523 L527 F532 L546 G551 W571 R594 M62 P63 T64 N613 N614 E615 S616 S622 N623 I624 Y625 T626 R627 R628 V629 G632 E633 F634 Q635 I636 L645 W651 Q688 A695 A696 E697 R698 G699 A7 F71 I72 D73 Q74 S75 Q76 H711

11 Page 11 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI K719 M723 G731 P743 PRO ILE GLN PHE THR ASP THR ASP Molecule 1: Ribonucleoside-diphosphate reductase large subunit Chain F: PRO S-1 H M1 H2 V3 I4 K5 R9 Q1 E11 D16 S2 R21 V34 K42 S49 D57 T63 T68 Y74 L11 M115 V116 R13 Y137 H169 M17 R173 H179 D184 A185 T189 L192 L193 T21 Q214 L215 S216 L22 L221 S244 A245 G246 G247 I248 G249 V25 A251 P274 M275 L276 R277 N281 Y285 V286 D287 Q288 N291 I299 E32 P33 W34 K315 E321 R326 L337 R341 V342 D347 N354 E368 W39 Q397 G41 M45 R413 K414 Q418 C425 A442 L446 A447 S448 L449 N452 V469 V473 N476 L477 N478 K479 I48 N484 Y485 Y486 A491 N495 G54 V55 Q56 E523 L527 F532 L546 G551 W571 R594 M62 P63 T64 N613 N614 E615 S616 S622 N623 I624 Y625 T626 R627 R628 V629 G632 E633 F634 Q635 I636 L645 W651 Q688 A695 A696 E697 R698 G699 A7 F71 I72 D73 Q74 S75 Q76 H711 K719 M723 G731 T734 P743 PRO ILE GLN PHE THR ASP THR ASP

12 Page 12 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI 4 Experimental information io Property Value Source Reconstruction method SINGLE PARTICLE Depositor Imposed symmetry POINT, D3 Depositor Number of particles used Depositor Resolution determination method FSC.143 CUT-OFF Depositor CTF correction method PHASE FLIPPING AND AMPLITUDE Depositor CORRECTION Microscope FEI TITAN KRIOS Depositor Voltage (kv) 3 Depositor Electron dose (e /Å 2 ) 44 Depositor Minimum defocus (nm) 8 Depositor Maximum defocus (nm) 28 Depositor Magnication 225 Depositor Image detector GATAN K2 SUMMIT (4k x 4k) Depositor

13 Page 13 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI 5 Model quality io 5.1 Standard geometry io Bond lengths and bond angles in the following residue types are not validated in this section: MG, DTP, CDP 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 >2 RMSZ # Z >2 1 A.38 1/688 (.%).54 / B.38 1/688 (.%).54 / C.38 1/688 (.%).54 / D.38 1/688 (.%).54 / E.38 1/688 (.%).54 / F.38 1/688 (.%).54 /8245 All All.38 6/36528 (.%).54 /4947 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. Mol Chain #Chirality outliers #Planarity outliers 1 A 1 1 B 1 1 C 1 1 D 1 1 E 1 1 F 1 All All 6 All (6) bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å) 1 A 41 C-N B 41 C-N D 41 C-N E 41 C-N F 41 C-N C 41 C-N

14 Page 14 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI There are no bond angle outliers. There are no chirality outliers. All (6) planarity outliers are listed below: Mol Chain Res Type Group 1 A 615 Peptide 1 B 615 Peptide 1 C 615 Peptide 1 D 615 Peptide 1 E 615 Peptide 1 F 615 Peptide 5.2 Too-close contacts io 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 A B C D E F A B C D E F A 2 3 B 2 3 C 2 3 D 2 3 E 2 3 F 2 4 A B C D E 25 12

15 Page 15 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Mol Chain Non-H H(model) H(added) Clashes Symm-Clashes 4 F A B 6 5 C D 6 5 E F 6 All All The all-atom clashscore is dened as the number of clashes found per 1 atoms (including hydrogen atoms). The all-atom clashscore for this structure is 6. All (435) close contacts within the same asymmetric unit are listed below, sorted by their clash magnitude. Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:F:629::HB 1:F:632::O :A:629::HB 1:A:632::O :C:629::HB 1:C:632::O :D:629::HB 1:D:632::O :B:629::HB 1:B:632::O :E:629::HB 1:E:632::O :E:448::HA 1:E:54::O :A:448::HA 1:A:54::O :D:448::HA 1:D:54::O :B:448::HA 1:B:54::O :C:448::HA 1:C:54::O :F:448::HA 1:F:54::O :C:719::O 1:C:723::HB :D:719::O 1:D:723::HB :A:719::O 1:A:723::HB :F:719::O 1:F:723::HB :B:719::O 1:B:723::HB :E:719::O 1:E:723::HB :C:285:TYR:HD1 1:D:274:PRO:HB :D:22::HB2 1:D:442::HB :C:22::HB2 1:C:442::HB :A:523::O 1:A:527::HB :F:523::O 1:F:527::HB :B:22::HB2 1:B:442::HB :A:22::HB2 1:A:442::HB :E:22::HB2 1:E:442::HB

16 Page 16 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:F:22::HB2 1:F:442::HB :B:523::O 1:B:527::HB :D:523::O 1:D:527::HB :C:523::O 1:C:527::HB :E:523::O 1:E:527::HB :B:478::HD22 1:B:546::HD :E:478::HD22 1:E:546::HD :F:478::HD22 1:F:546::HD :C:478::HD22 1:C:546::HD :A:478::HD22 1:A:546::HD :D:478::HD22 1:D:546::HD :B:62::HG3 1:B:64:THR:HG :E:62::HG3 1:E:64:THR:HG :F:62::HG3 1:F:64:THR:HG :E:2::HA 1:E:11::O :A:62::HG3 1:A:64:THR:HG :B:2::HA 1:B:11::O :A:2::HA 1:A:11::O :C:2::HA 1:C:11::O :D:2::HA 1:D:11::O :F:2::HA 1:F:11::O :A:285:TYR:HD1 1:B:274:PRO:HB :C:413::O 1:C:418:GLN:NE :C:62::HG3 1:C:64:THR:HG :D:413::O 1:D:418:GLN:NE :B:413::O 1:B:418:GLN:NE :D:62::HG3 1:D:64:THR:HG :E:413::O 1:E:418:GLN:NE :A:413::O 1:A:418:GLN:NE :F:413::O 1:F:418:GLN:NE :F:337::HD11 1:F:368::HA :A:337::HD11 1:A:368::HA :A:321::HG2 1:B:321::HG :E:56:GLN:HA 1:E:616::HA :B:56:GLN:HA 1:B:616::HA :E:321::HG2 1:F:321::HG :D:337::HD11 1:D:368::HA :A:397:GLN:NE2 1:A:45::SD :C:337::HD11 1:C:368::HA :E:337::HD11 1:E:368::HA :A:56:GLN:HA 1:A:616::HA

17 Page 17 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:E:285:TYR:HD1 1:F:274:PRO:HB :F:397:GLN:NE2 1:F:45::SD :F:56:GLN:HA 1:F:616::HA :B:337::HD11 1:B:368::HA :D:56:GLN:HA 1:D:616::HA :F:21::NH1 2:F:81:DTP:O2A :C:56:GLN:HA 1:C:616::HA :A:72:ILE:HG22 1:A:74:GLN:H :F:72:ILE:HG22 1:F:74:GLN:H :E:477::HD23 1:E:48:ILE:HD :B:477::HD23 1:B:48:ILE:HD :C:42::HD3 1:C:63:THR:HG :A:477::HD23 1:A:48:ILE:HD :D:42::HD3 1:D:63:THR:HG :F:477::HD23 1:F:48:ILE:HD :B:397:GLN:NE2 1:B:45::SD :C:397:GLN:NE2 1:C:45::SD :E:397:GLN:NE2 1:E:45::SD :E:72:ILE:HG22 1:E:74:GLN:H :B:72:ILE:HG22 1:B:74:GLN:H :D:397:GLN:NE2 1:D:45::SD :B:42::HD3 1:B:63:THR:HG :C:72:ILE:HG22 1:C:74:GLN:H :D:477::HD23 1:D:48:ILE:HD :D:627::HG3 1:D:636:ILE:HD :E:42::HD3 1:E:63:THR:HG :C:477::HD23 1:C:48:ILE:HD :C:627::HG3 1:C:636:ILE:HD :D:72:ILE:HG22 1:D:74:GLN:H :A:42::HD3 1:A:63:THR:HG :B:21::NH1 2:B:81:DTP:O2A :F:42::HD3 1:F:63:THR:HG :C:243::NZ 2:D:83:DTP:O1A :E:243::NZ 2:F:83:DTP:O1A :D:21::NH1 2:D:81:DTP:O2A :E:627::HG3 1:E:636:ILE:HD :B:627::HG3 1:B:636:ILE:HD :F:627::HG3 1:F:636:ILE:HD :C:13::NH2 1:C:184:ASP:OD :D:13::NH2 1:D:184:ASP:OD :A:627::HG3 1:A:636:ILE:HD

18 Page 18 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:B:414::NZ 1:B:731::O :B:11::HB3 1:B:115::HB :D:214:GLN:NE2 1:D:244::O :E:11::HB3 1:E:115::HB :E:414::NZ 1:E:731::O :C:214:GLN:NE2 1:C:244::O :A:11::HB3 1:A:115::HB :F:11::HB3 1:F:115::HB :A:216::OG 1:A:484::ND :A:179::NE2 1:A:476::OD :F:13::NH2 1:F:184:ASP:OD :F:216::OG 1:F:484::ND :F:645::HB3 1:F:651:TRP:HB :A:13::NH2 1:A:184:ASP:OD :A:645::HB3 1:A:651:TRP:HB :B:3::O 1:B:1:GLN:HA :B:645::HB3 1:B:651:TRP:HB :E:645::HB3 1:E:651:TRP:HB :F:179::NE2 1:F:476::OD :C:3::O 1:C:1:GLN:HA :D:3::O 1:D:1:GLN:HA :D:414::NZ 1:D:731::O :E:3::O 1:E:1:GLN:HA :E:216::OG 1:E:484::ND :B:216::OG 1:B:484::ND :D:216::OG 1:D:484::ND :C:216::OG 1:C:484::ND :C:414::NZ 1:C:731::O :D:11::HB3 1:D:115::HB :A:221::O 1:A:25::HA :C:11::HB3 1:C:115::HB :E:274:PRO:HB2 1:F:285:TYR:HD :B:221::O 1:B:25::HA :D:622::OG 1:D:624:ILE:O :F:221::O 1:F:25::HA :B:13::NH2 1:B:184:ASP:OD :B:192::HD21 1:B:469::HG :C:622::OG 1:C:624:ILE:O :C:645::HB3 1:C:651:TRP:HB :D:645::HB3 1:D:651:TRP:HB :E:192::HD21 1:E:469::HG

19 Page 19 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:E:221::O 1:E:25::HA :E:185::O 1:E:189:THR:OG :B:185::O 1:B:189:THR:OG :C:719::O 1:C:723::CB :E:13::NH2 1:E:184:ASP:OD :E:179::NE2 1:E:476::OD :C:321::HG2 1:D:321::HG :D:719::O 1:D:723::CB :A:3::O 1:A:1:GLN:HA :E:719::O 1:E:723::CB :B:179::NE2 1:B:476::OD :B:719::O 1:B:723::CB :C:221::O 1:C:25::HA :D:221::O 1:D:25::HA :F:192::HD21 1:F:469::HG :A:192::HD21 1:A:469::HG :F:3::O 1:F:1:GLN:HA :D:192::HD21 1:D:469::HG :C:192::HD21 1:C:469::HG :E:214:GLN:NE2 1:E:244::O :F:68:THR:HA 1:F:74:TYR:HB :A:68:THR:HA 1:A:74:TYR:HB :B:137:TYR:OH 1:B:169::NE :B:17::HG3 1:B:173::HH :B:214:GLN:NE2 1:B:244::O :E:137:TYR:OH 1:E:169::NE :E:17::HG3 1:E:173::HH :C:452::ND2 1:C:613::OD :F:17::HG3 1:F:173::HH :A:17::HG3 1:A:173::HH :C:246::O 1:C:288:GLN:NE :D:452::ND2 1:D:613::OD :E:68:THR:HA 1:E:74:TYR:HB :A:274:PRO:HB2 1:B:285:TYR:HD :D:17::HG3 1:D:173::HH :D:246::O 1:D:288:GLN:NE :A:246::O 1:A:288:GLN:NE :B:246::O 1:B:288:GLN:NE :B:68:THR:HA 1:B:74:TYR:HB :C:17::HG3 1:C:173::HH :E:246::O 1:E:288:GLN:NE

20 Page 2 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:F:246::O 1:F:288:GLN:NE :A:137:TYR:OH 1:A:169::NE :B:622::OG 1:B:624:ILE:O :C:274:PRO:HB2 1:D:285:TYR:HD :C:179::NE2 1:C:476::OD :F:137:TYR:OH 1:F:169::NE :C:68:THR:HA 1:C:74:TYR:HB :D:179::NE2 1:D:476::OD :D:68:THR:HA 1:D:74:TYR:HB :E:622::OG 1:E:624:ILE:O :A:719::O 1:A:723::CB :A:414::NZ 1:A:731::O :F:719::O 1:F:723::CB :F:276::HD21 1:F:299:ILE:HG :D:185::O 1:D:189:THR:OG :A:276::HD21 1:A:299:ILE:HG :C:276::HD21 1:C:299:ILE:HG :D:276::HD21 1:D:299:ILE:HG :F:414::NZ 1:F:731::O :A:452::ND2 1:A:613::OD :F:452::ND2 1:F:613::OD :C:21::NH1 1:C:57:ASP:OD :D:21::NH1 1:D:57:ASP:OD :A:17::NZ 5:A:92:HOH:O :A:281::ND2 1:B:277::HG :C:21::NH1 2:C:81:DTP:O1A :A:622::OG 1:A:624:ILE:O :B:276::HD21 1:B:299:ILE:HG :C:17::NZ 5:C:92:HOH:O :E:276::HD21 1:E:299:ILE:HG :B:315::NZ 1:B:326::O :E:315::NZ 1:E:326::O :E:452::ND2 1:E:613::OD :B:452::ND2 1:B:613::OD :A:214:GLN:NE2 1:A:244::O :A:21::NH1 1:A:57:ASP:OD :F:315::NZ 1:F:326::O :F:21::NH1 1:F:57:ASP:OD :A:315::NZ 1:A:326::O :D:32::OE1 1:D:34:TRP:NE :E:281::ND2 1:F:277::HG

21 Page 21 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:E:21::NH1 1:E:57:ASP:OD :F:214:GLN:NE2 1:F:244::O :B:21::NH1 1:B:57:ASP:OD :C:32::OE1 1:C:34:TRP:NE :E:277::NH1 1:E:321::O :B:277::NH1 1:B:321::O :D:315::NZ 1:D:326::O :B:1::HG2 1:B:49::HB :D:277::NH1 1:D:321::O :D:1::HG2 1:D:49::HB :C:277::NH1 1:C:321::O :C:315::NZ 1:C:326::O :C:1::HG2 1:C:49::HB :E:1::HG2 1:E:49::HB :E:139::NH1 1:E:194::OG :F:622::OG 1:F:624:ILE:O :B:139::NH1 1:B:194::OG :D:5::HD2 1:D:9::HE :F:277::NH1 1:F:321::O :A:277::NH1 1:A:321::O :A:5::HD2 1:A:9::HE :C:5::HD2 1:C:9::HE :E:16:ASP:O 1:E:2::HB :B:16:ASP:O 1:B:2::HB :F:5::HD2 1:F:9::HE :A:1::HG2 1:A:49::HB :B:695::HA 1:B:698::HG :D:139::NH1 1:D:194::OG :C:139::NH1 1:C:194::OG :C:16:ASP:O 1:C:2::HB :E:695::HA 1:E:698::HG :E:277::HG2 1:F:281::ND :F:251::HB2 1:F:425::HB :A:251::HB2 1:A:425::HB :B:5::HD2 1:B:9::HE :D:16:ASP:O 1:D:2::HB :F:1::HG2 1:F:49::HB :A:341::NH1 1:A:347:ASP:O :A:699::HA2 1:A:72:ILE:HD :B:699::HA2 1:B:72:ILE:HD :C:449::O 1:C:55::HA

22 Page 22 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:E:17::NZ 5:E:92:HOH:O :E:5::HD2 1:E:9::HE :F:699::HA2 1:F:72:ILE:HD :D:449::O 1:D:55::HA :E:699::HA2 1:E:72:ILE:HD :F:341::NH1 1:F:347:ASP:O :B:449::HD11 1:B:473::HG :E:449::HD11 1:E:473::HG :D:699::HA2 1:D:72:ILE:HD :F:449::O 1:F:55::HA :A:449::O 1:A:55::HA :A:449::HD11 1:A:473::HG :C:137:TYR:OH 1:C:169::NE :C:699::HA2 1:C:72:ILE:HD :A:16:ASP:O 1:A:2::HB :A:695::HA 1:A:698::HG :C:251::HB2 1:C:425::HB :C:695::HA 1:C:698::HG :F:16:ASP:O 1:F:2::HB :F:449::HD11 1:F:473::HG :D:449::HD11 1:D:473::HG :F:695::HA 1:F:698::HG :A:32::OE1 1:A:34:TRP:NE :D:695::HA 1:D:698::HG :A:189:THR:O 1:A:193::HB :C:189:THR:O 1:C:193::HB :C:449::HD11 1:C:473::HG :D:137:TYR:OH 1:D:169::NE :D:251::HB2 1:D:425::HB :F:189:THR:O 1:F:193::HB :F:75::OG 1:F:734:THR:OG :D:189:THR:O 1:D:193::HB :F:571:TRP:CE2 1:F:7::HA :F:32::OE1 1:F:34:TRP:NE :A:571:TRP:CE2 1:A:7::HA :B:571:TRP:CE2 1:B:7::HA :C:281::ND2 1:D:277::HG :E:571:TRP:CE2 1:E:7::HA :A:626:THR:HA 1:A:634:PHE:O :B:189:THR:O 1:B:193::HB :E:189:THR:O 1:E:193::HB

23 Page 23 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:A:626:THR:O 1:A:627::NE :B:449::O 1:B:55::HA :F:626:THR:HA 1:F:634:PHE:O :C:486:TYR:HB3 1:C:491::HB :F:626:THR:O 1:F:627::NE :B:626:THR:HA 1:B:634:PHE:O :D:486:TYR:HB3 1:D:491::HB :D:626:THR:HA 1:D:634:PHE:O :D:34::HA 1:D:74:TYR:HE :E:251::HB2 1:E:425::HB :E:449::O 1:E:55::HA :B:251::HB2 1:B:425::HB :C:626:THR:HA 1:C:634:PHE:O :D:116::HA 1:D:21:THR:HA :E:626:THR:HA 1:E:634:PHE:O :A:277::HG2 1:B:281::ND :C:34::HA 1:C:74:TYR:HE :B:34::HA 1:B:74:TYR:HE :C:116::HA 1:C:21:THR:HA :B:116::HA 1:B:21:THR:HA :C:571:TRP:CE2 1:C:7::HA :E:34::HA 1:E:74:TYR:HE :C:287:ASP:OD2 1:C:291::ND :D:287:ASP:OD2 1:D:291::ND :D:571:TRP:CE2 1:D:7::HA :E:116::HA 1:E:21:THR:HA :E:221::HD13 1:E:248:ILE:HG :E:32::OE1 1:E:34:TRP:NE :B:221::HD13 1:B:248:ILE:HG :B:32::OE1 1:B:34:TRP:NE :B:559::O 1:B:562::OG :C:185::O 1:C:189:THR:CB :D:185::O 1:D:189:THR:CB :A:688:GLN:NE2 1:A:711::O :E:551::O 1:E:594::NH :F:116::HA 1:F:21:THR:HA :F:287:ASP:OD2 1:F:291::ND :F:688:GLN:NE2 1:F:711::O :A:116::HA 1:A:21:THR:HA :A:287:ASP:OD2 1:A:291::ND :B:486:TYR:HB3 1:B:491::HB

24 Page 24 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:E:486:TYR:HB3 1:E:491::HB :E:523::O 1:E:527::CB :F:185::O 1:F:189:THR:CB :A:486:TYR:HB3 1:A:491::HB :A:34::HA 1:A:74:TYR:HE :B:523::O 1:B:527::CB :C:688:GLN:NE2 1:C:711::O :F:486:TYR:HB3 1:F:491::HB :A:185::O 1:A:189:THR:CB :B:551::O 1:B:594::NH :B:626:THR:O 1:B:627::NE :B:688:GLN:NE2 1:B:711::O :D:688:GLN:NE2 1:D:711::O :F:34::HA 1:F:74:TYR:HE :C:221::HD13 1:C:248:ILE:HG :D:221::HD13 1:D:248:ILE:HG :E:688:GLN:NE2 1:E:711::O :B:185::O 1:B:189:THR:CB :E:626:THR:O 1:E:627::NE :E:627::O 1:E:633::HA :A:446::HB3 1:A:62::HE :B:627::O 1:B:633::HA :C:532:PHE:CD2 1:C:698::HB :D:532:PHE:CD2 1:D:698::HB :E:185::O 1:E:189:THR:CB :F:446::HB3 1:F:62::HE :B:696::O 1:B:7::HB :C:83:DTP:O2A 1:D:243::NZ :E:287:ASP:OD2 1:E:291::ND :A:342::HG11 1:A:39:TRP:CD :A:55::O 1:A:616::OG :C:696::O 1:C:7::HB :D:696::O 1:D:7::HB :E:696::O 1:E:7::HB :F:342::HG11 1:F:39:TRP:CD :D:627::O 1:D:633::HA :A:532:PHE:CD2 1:A:698::HB :B:287:ASP:OD2 1:B:291::ND :C:627::O 1:C:633::HA :A:221::HD13 1:A:248:ILE:HG :D:337::HA 1:D:337::HD

25 Page 25 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Atom-1 Atom-2 Interatomic Clash distance (Å) overlap (Å) 1:B:532:PHE:CD2 1:B:698::HB :C:337::HD23 1:C:337::HA :E:394:ILE:O 1:E:398:THR:OG :F:221::HD13 1:F:248:ILE:HG :F:532:PHE:CD2 1:F:698::HB :A:627::O 1:A:633::HA :A:696::O 1:A:7::HB :E:532:PHE:CD2 1:E:698::HB :D:423:ILE:HD13 1:D:433::HG :F:696::O 1:F:7::HB :C:423:ILE:HD13 1:C:433::HG :D:446::HB3 1:D:62::HE :D:75::OG 1:D:76:GLN:N :C:75::OG 1:C:76:GLN:N :D:293::NH1 4:D:85:CDP:O1B :E:342::HG11 1:E:39:TRP:CD :F:551::O 1:F:594::NH :F:627::O 1:F:633::HA :A:551::O 1:A:594::NH :B:423:ILE:HD13 1:B:433::HG :E:423:ILE:HD13 1:E:433::HG :A:75::OG 1:A:76:GLN:N :B:342::HG11 1:B:39:TRP:CD :B:4:ILE:HA 1:B:9::O :A:243::NZ 2:B:83:DTP:O1A :D:53:THR:HB 2:D:81:DTP:H5' :E:4:ILE:HA 1:E:9::O :C:158::HG2 1:C:163::HG :C:342::HG11 1:C:39:TRP:CD :D:158::HG2 1:D:163::HG :E:75::OG 1:E:76:GLN:N :F:75::OG 1:F:76:GLN:N :C:185::O 1:C:189:THR:OG :C:446::HB3 1:C:62::HE :D:342::HG11 1:D:39:TRP:CD :D:669:ILE:HA 1:D:669:ILE:HD :C:669:ILE:HA 1:C:669:ILE:HD :A:523::O 1:A:527::CB :A:75::OG 1:A:734:THR:OG :C:523::O 1:C:527::CB There are no symmetry-related clashes.

26 Page 26 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI 5.3 Torsion angles io Protein backbone io In the following table, the Percentiles column shows the percent Ramachandran outliers of the chain as a percentile score with respect to all PDB entries followed by that with respect to all EM entries. 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 A 743/812 (92%) 73 (95%) 4 (5%) B 743/812 (92%) 73 (95%) 4 (5%) C 743/812 (92%) 73 (95%) 4 (5%) D 743/812 (92%) 74 (95%) 39 (5%) E 743/812 (92%) 74 (95%) 39 (5%) F 743/812 (92%) 74 (95%) 39 (5%) 1 1 All All 4458/4872 (92%) 4221 (95%) 237 (5%) 1 1 There are no Ramachandran outliers to report Protein sidechains io In the following table, the Percentiles column shows the percent sidechain outliers of the chain as a percentile score with respect to all PDB entries followed by that with respect to all EM entries. 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 A 651/71 (92%) 648 (1%) 3 (%) B 651/71 (92%) 648 (1%) 3 (%) C 651/71 (92%) 648 (1%) 3 (%) D 651/71 (92%) 648 (1%) 3 (%) E 651/71 (92%) 648 (1%) 3 (%) F 651/71 (92%) 648 (1%) 3 (%) 9 94 All All 396/426 (92%) 3888 (1%) 18 (%) 9 94

27 Page 27 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI All (18) residues with a non-rotameric sidechain are listed below: Mol Chain Res Type 1 A 214 GLN 1 A A B 214 GLN 1 B B C 214 GLN 1 C C D 214 GLN 1 D D E 214 GLN 1 E E F 214 GLN 1 F F 495 Some sidechains can be ipped to improve hydrogen bonding and reduce clashes. All (32) such sidechains are listed below: Mol Chain Res Type 1 A A A A 567 GLN 1 A 688 GLN 1 A B B B B 567 GLN 1 B 688 GLN 1 C C C C 567 GLN 1 C 688 GLN 1 D D D 495

28 Page 28 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Mol Chain Res Type 1 D 567 GLN 1 D 688 GLN 1 E E E E 567 GLN 1 E 688 GLN 1 F F F F 567 GLN 1 F 688 GLN 1 F RNA io There are no RNA molecules in this entry. 5.4 Non-standard residues in protein, DNA, RNA chains io There are no non-standard protein/dna/rna residues in this entry. 5.5 Carbohydrates io There are no carbohydrates in this entry. 5.6 Ligand geometry io Of 3 ligands modelled in this entry, 12 are monoatomic - leaving 18 for Mogul analysis. 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 dened 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). Bond lengths Bond angles Mol Type Chain Res Link Counts RMSZ # Z > 2 Counts RMSZ # Z > 2 2 DTP A ,32, (3%) 29,5, (13%)

29 Page 29 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Bond lengths Bond angles Mol Type Chain Res Link Counts RMSZ # Z > 2 Counts RMSZ # Z > 2 2 DTP A ,32, (3%) 29,5, (13%) 4 CDP A 85-21,26, ,4, (4%) 2 DTP B ,32, (3%) 29,5, (17%) 2 DTP B ,32, (3%) 29,5, (17%) 4 CDP B 85-21,26, ,4, (12%) 2 DTP C ,32, (3%) 29,5, (1%) 2 DTP C ,32, (3%) 29,5, (1%) 4 CDP C 85-21,26, ,4, (12%) 2 DTP D ,32, (3%) 29,5, (13%) 2 DTP D ,32, (3%) 29,5, (13%) 4 CDP D 85-21,26, ,4, (4%) 2 DTP E ,32, (3%) 29,5, (13%) 2 DTP E ,32, (3%) 29,5, (1%) 4 CDP E 85-21,26, ,4, (8%) 2 DTP F ,32, (3%) 29,5, (17%) 2 DTP F ,32, (3%) 29,5, (2%) 4 CDP F 85-21,26, ,4, (4%) 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 dened in the Chemical Component Dictionary. Similar counts are reported in the Torsion and Rings columns. '-' means no outliers of that kind were identied. Mol Type Chain Res Link Chirals Torsions Rings 2 DTP A /18/34/34 /3/3/3 2 DTP A /18/34/34 /3/3/3 4 CDP A /12/32/32 /2/2/2 2 DTP B /18/34/34 /3/3/3 2 DTP B /18/34/34 /3/3/3 4 CDP B /12/32/32 /2/2/2 2 DTP C /18/34/34 /3/3/3 2 DTP C /18/34/34 /3/3/3 4 CDP C /12/32/32 /2/2/2 2 DTP D /18/34/34 /3/3/3 2 DTP D /18/34/34 /3/3/3 4 CDP D /12/32/32 /2/2/2 2 DTP E /18/34/34 /3/3/3 2 DTP E /18/34/34 /3/3/3 4 CDP E /12/32/32 /2/2/2

30 Page 3 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Mol Type Chain Res Link Chirals Torsions Rings 2 DTP F /18/34/34 /3/3/3 2 DTP F /18/34/34 /3/3/3 4 CDP F /12/32/32 /2/2/2 All (12) bond length outliers are listed below: Mol Chain Res Type Atoms Z Observed(Å) Ideal(Å) 2 B 83 DTP C8-N F 83 DTP C8-N D 83 DTP C8-N B 81 DTP C8-N E 83 DTP C8-N A 83 DTP C8-N C 83 DTP C8-N A 81 DTP C8-N E 81 DTP C8-N C 81 DTP C8-N D 81 DTP C8-N F 81 DTP C8-N All (61) bond angle outliers are listed below: Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 2 D 81 DTP N3-C2-N F 81 DTP N3-C2-N B 81 DTP N3-C2-N C 81 DTP N3-C2-N F 83 DTP N3-C2-N D 83 DTP N3-C2-N B 83 DTP N3-C2-N E 81 DTP N3-C2-N A 83 DTP N3-C2-N E 83 DTP N3-C2-N C 83 DTP N3-C2-N A 81 DTP N3-C2-N F 81 DTP PA-O3A-PB D 81 DTP PA-O3A-PB B 81 DTP PA-O3A-PB E 81 DTP PA-O3A-PB A 81 DTP PA-O3A-PB C 81 DTP PA-O3A-PB B 83 DTP PB-O3B-PG

31 Page 31 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 4 E 85 CDP PA-O3A-PB E 83 DTP PB-O3B-PG A 83 DTP PB-O3B-PG A 81 DTP PB-O3B-PG F 81 DTP PB-O3B-PG C 83 DTP PB-O3B-PG C 85 CDP PA-O3A-PB E 81 DTP PB-O3B-PG A 85 CDP PA-O3A-PB F 85 CDP PA-O3A-PB B 85 CDP PA-O3A-PB C 81 DTP PB-O3B-PG B 81 DTP PB-O3B-PG D 81 DTP PB-O3B-PG D 85 CDP PA-O3A-PB D 83 DTP PB-O3B-PG F 83 DTP PB-O3B-PG B 83 DTP PA-O3A-PB E 83 DTP PA-O3A-PB F 83 DTP PA-O3A-PB C 83 DTP PA-O3A-PB A 83 DTP PA-O3A-PB D 83 DTP PA-O3A-PB B 83 DTP C2'-C1'-N A 81 DTP C2'-C1'-N D 81 DTP C2'-C1'-N B 81 DTP C2'-C1'-N E 81 DTP C2'-C1'-N F 83 DTP C2'-C1'-N A 83 DTP C2'-C1'-N F 81 DTP O2A-PA-O1A C 85 CDP O4'-C1'-N B 85 CDP O4'-C1'-N C 85 CDP O2A-PA-O1A B 85 CDP N4-C4-N B 81 DTP O4'-C1'-C2' E 85 CDP O4'-C1'-N B 83 DTP O5'-PA-O1A D 83 DTP O4'-C4'-C3' F 83 DTP O4'-C4'-C3' F 81 DTP O4'-C1'-C2' F 83 DTP O5'-PA-O1A

32 Page 32 Full wwpdb/emdatabank EM Map/Model Validation Report 6AUI There are no chirality outliers. There are no torsion outliers. There are no ring outliers. 9 monomers are involved in 1 short contacts: Mol Chain Res Type Clashes Symm-Clashes 2 B 81 DTP 1 2 B 83 DTP 1 2 C 81 DTP 1 2 C 83 DTP 1 2 D 81 DTP 2 2 D 83 DTP 1 4 D 85 CDP 1 2 F 81 DTP 1 2 F 83 DTP Other polymers io There are no such residues in this entry. 5.8 Polymer linkage issues io There are no chain breaks in this entry.