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- PDB-4pot: Structure of Human Polyomavirus 9 VP1 pentamer in complex with N-... -

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Basic information

Entry
Database: PDB / ID: 4pot
TitleStructure of Human Polyomavirus 9 VP1 pentamer in complex with N-glycolylneuraminic acid containing 3'-sialyllactosamine
ComponentsVP1
KeywordsVIRAL PROTEIN / jelly roll fold / capsid formation / receptor interaction / carbohydrate / sialyloligosaccharide / viral coat protein
Function / homology
Function and homology information


T=7 icosahedral viral capsid / host cell nucleus / virion attachment to host cell / structural molecule activity / metal ion binding
Similarity search - Function
Capsid protein VP1,Polyomavirus / Polyomavirus Vp1; Chain A / Capsid protein VP1,Polyomavirus / Polyomavirus capsid protein VP1 superfamily / Polyomavirus coat protein / Double-stranded DNA virus, group I, capsid / Sandwich / Mainly Beta
Similarity search - Domain/homology
ISOPROPYL ALCOHOL / Capsid protein VP1
Similarity search - Component
Biological speciesHuman polyomavirus 9
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsKhan, Z.M. / Stehle, T.
CitationJournal: J.Virol. / Year: 2014
Title: Crystallographic and glycan microarray analysis of human polyomavirus 9 VP1 identifies N-glycolyl neuraminic acid as a receptor candidate.
Authors: Khan, Z.M. / Liu, Y. / Neu, U. / Gilbert, M. / Ehlers, B. / Feizi, T. / Stehle, T.
History
DepositionFeb 26, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 9, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 26, 2014Group: Database references
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / struct_asym / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Sep 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: VP1
B: VP1
C: VP1
D: VP1
E: VP1
F: VP1
G: VP1
H: VP1
I: VP1
J: VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)311,28869
Polymers301,58010
Non-polymers9,70859
Water43,1462395
1
A: VP1
B: VP1
C: VP1
D: VP1
E: VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)155,61334
Polymers150,7905
Non-polymers4,82329
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area29060 Å2
ΔGint-134 kcal/mol
Surface area48620 Å2
MethodPISA
2
F: VP1
G: VP1
H: VP1
I: VP1
J: VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)155,67535
Polymers150,7905
Non-polymers4,88530
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area28910 Å2
ΔGint-138 kcal/mol
Surface area49430 Å2
MethodPISA
Unit cell
Length a, b, c (Å)103.400, 177.650, 198.650
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J

NCS domain segments:

Ens-ID: 1 / Refine code: 4

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11THRTHRLEULEUAA46 - 5220 - 26
21THRTHRLEULEUBB46 - 5220 - 26
31THRTHRLEULEUCC46 - 5220 - 26
41THRTHRLEULEUDD46 - 5220 - 26
51THRTHRLEULEUEE46 - 5220 - 26
61THRTHRLEULEUFF46 - 5220 - 26
71THRTHRLEULEUGG46 - 5220 - 26
81THRTHRLEULEUHH46 - 5220 - 26
91THRTHRLEULEUII46 - 5220 - 26
101THRTHRLEULEUJJ46 - 5220 - 26
12GLYGLYGLYGLYAA140 - 160114 - 134
22GLYGLYGLYGLYBB140 - 160114 - 134
32GLYGLYGLYGLYCC140 - 160114 - 134
42GLYGLYGLYGLYDD140 - 160114 - 134
52GLYGLYGLYGLYEE140 - 160114 - 134
62GLYGLYGLYGLYFF140 - 160114 - 134
72GLYGLYGLYGLYGG140 - 160114 - 134
82GLYGLYGLYGLYHH140 - 160114 - 134
92GLYGLYGLYGLYII140 - 160114 - 134
102GLYGLYGLYGLYJJ140 - 160114 - 134
13ASPASPVALVALAA250 - 268224 - 242
23ASPASPVALVALBB250 - 268224 - 242
33ASPASPVALVALCC250 - 268224 - 242
43ASPASPVALVALDD250 - 268224 - 242
53ASPASPVALVALEE250 - 268224 - 242
63ASPASPVALVALFF250 - 268224 - 242
73ASPASPVALVALGG250 - 268224 - 242
83ASPASPVALVALHH250 - 268224 - 242
93ASPASPVALVALII250 - 268224 - 242
103ASPASPVALVALJJ250 - 268224 - 242
14SERSERPROPROAA280 - 287254 - 261
24SERSERPROPROBB280 - 287254 - 261
34SERSERPROPROCC280 - 287254 - 261
44SERSERPROPRODD280 - 287254 - 261
54SERSERPROPROEE280 - 287254 - 261
64SERSERPROPROFF280 - 287254 - 261
74SERSERPROPROGG280 - 287254 - 261
84SERSERPROPROHH280 - 287254 - 261
94SERSERPROPROII280 - 287254 - 261
104SERSERPROPROJJ280 - 287254 - 261

NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(0.310071, 0.74329, -0.59277), (-0.697436, 0.601562, 0.389494), (0.646095, 0.292648, 0.704925)20.96739, 20.64163, -18.91958
3given(-0.805757, 0.49903, -0.318943), (-0.386365, -0.034766, 0.921691), (0.448863, 0.865887, 0.220821)53.2975, 11.35712, -13.10715
4given(-0.804925, -0.381288, 0.454659), (0.501543, -0.027712, 0.864689), (-0.317096, 0.924041, 0.213538)53.85766, -14.50073, 9.22254
5given(0.313982, -0.691338, 0.650744), (0.737374, 0.609325, 0.291554), (-0.598076, 0.388299, 0.701091)20.65329, -21.72684, 17.62349
6given(-0.811878, -0.443886, 0.379236), (-0.447651, 0.056307, -0.892434), (0.374785, -0.894313, -0.24442)49.56405, -40.59221, -72.06876
7given(-0.804373, 0.435414, -0.404227), (0.445981, -0.007014, -0.895015), (-0.392537, -0.900203, -0.188544)48.97663, -66.55318, -49.69522
8given(0.309688, 0.668838, -0.675832), (0.675749, -0.654853, -0.338425), (-0.668922, -0.351886, -0.654767)16.30397, -73.05834, -41.8099
9given(0.995164, -0.07457, -0.063932), (-0.073852, -0.997177, 0.013533), (-0.06476, -0.008746, -0.997863)-3.49411, -50.86768, -59.72261
10given(0.283912, -0.762966, 0.580756), (-0.764026, -0.545975, -0.343766), (0.57936, -0.346113, -0.737935)17.70153, -30.70048, -78.38499

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Components

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Protein / Sugars , 2 types, 20 molecules ABCDEFGHIJ

#1: Protein
VP1 / Major Capsid Protein


Mass: 30157.977 Da / Num. of mol.: 10 / Fragment: UNP residues 32-305
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human polyomavirus 9 / Gene: gp3, vp1 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: E9NQ90
#2: Polysaccharide
N-glycolyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 690.603 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DNeup5Gca2-3DGalpb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2WURCSPDB2Glycan 1.1.0
[][b-D-GlcpNAc]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Gc]{}}}LINUCSPDB-CARE

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Non-polymers , 4 types, 2444 molecules

#3: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#4: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 29 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL / Isopropyl alcohol


Mass: 60.095 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2395 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.02 Å3/Da / Density % sol: 59.34 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.15
Details: 20% v/v isopropanol, 0.2 M calcium chloride, 0.1 M sodium acetate, pH 5.15, soaked in 40 mM (N-glycolyl neuraminic acid) 3'-sialyllactosamine for 20 minutes, cryoprotectant: 25% v/v ethylene ...Details: 20% v/v isopropanol, 0.2 M calcium chloride, 0.1 M sodium acetate, pH 5.15, soaked in 40 mM (N-glycolyl neuraminic acid) 3'-sialyllactosamine for 20 minutes, cryoprotectant: 25% v/v ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 93 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jul 26, 2012 / Details: mirrors
RadiationMonochromator: Bartels Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.1→132.422 Å / Num. all: 211585 / Num. obs: 212860 / % possible obs: 99.4 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 3.84 % / Biso Wilson estimate: 28.26 Å2 / Rmerge(I) obs: 0.15 / Net I/σ(I): 10.52
Reflection shellResolution: 2.1→2.15 Å / Redundancy: 3.98 % / Rmerge(I) obs: 0.81 / Mean I/σ(I) obs: 2.25 / Num. unique all: 15585 / % possible all: 99.65

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Processing

Software
NameVersionClassification
RemDAqdata collection
MOLREPphasing
REFMAC5.8.0025refinement
XDSdata reduction
XSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4POQ

4poq


Resolution: 2.1→132.422 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.926 / SU B: 9.523 / SU ML: 0.136 / Cross valid method: THROUGHOUT / ESU R: 0.187 / ESU R Free: 0.165 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
RfactorNum. reflection% reflectionSelection details
Rfree0.22428 10548 5 %RANDOM
Rwork0.18394 ---
all0.18595 211585 --
obs0.18595 201037 99.31 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 26.366 Å2
Baniso -1Baniso -2Baniso -3
1--0 Å20 Å2-0 Å2
2--0.07 Å20 Å2
3----0.07 Å2
Refinement stepCycle: LAST / Resolution: 2.1→132.422 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20595 0 636 2395 23626
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0221747
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.2222.00129681
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.16752708
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.52125.598845
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.92153460
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.1541570
X-RAY DIFFRACTIONr_chiral_restr0.0770.23532
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.02116068
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.6731.55710838
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.1712.6213541
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.1271.77710909
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined5.4816.72735773
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Ens-ID: 1 / Number: 401 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDTypeRms dev position (Å)Weight position
1AMEDIUM POSITIONAL0.110.5
2BMEDIUM POSITIONAL0.150.5
3CMEDIUM POSITIONAL0.090.5
4DMEDIUM POSITIONAL0.130.5
5EMEDIUM POSITIONAL0.150.5
6FMEDIUM POSITIONAL0.150.5
7GMEDIUM POSITIONAL0.160.5
8HMEDIUM POSITIONAL0.230.5
9IMEDIUM POSITIONAL0.110.5
10JMEDIUM POSITIONAL0.150.5
1AMEDIUM THERMAL1.612
2BMEDIUM THERMAL1.192
3CMEDIUM THERMAL1.172
4DMEDIUM THERMAL1.222
5EMEDIUM THERMAL1.252
6FMEDIUM THERMAL1.62
7GMEDIUM THERMAL1.312
8HMEDIUM THERMAL1.52
9IMEDIUM THERMAL1.432
10JMEDIUM THERMAL1.672
LS refinement shellResolution: 2.1→2.154 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.292 797 -
Rwork0.263 14761 -
obs--99.33 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.50250.70780.99171.89373.966310.663-0.054-0.09740.1855-0.28140.00140.0574-0.83150.29810.05260.271900.00490.1011-0.0370.171355.3404-31.2588-46.0626
20.4945-0.5067-0.6561.74390.06841.28150.0384-0.06220.1105-0.07630.0399-0.289-0.03380.1801-0.07830.22810.02470.01380.0869-0.01590.059356.1861-52.0684-64.0231
30.2613-0.03980.06320.73230.14620.87230.0052-0.04310.02170.0206-0.009-0.0839-0.02460.04880.00370.23260.01050.02120.02910.00450.014348.1615-51.929-57.8602
41.21220.70861.32291.86792.12813.90290.069-0.0769-0.00610.08320.0544-0.18490.09490.1114-0.12340.24610.01710.0180.0222-0.00540.027450.705-43.95-55.0506
50.50221.33492.24739.87472.082312.4606-0.1484-0.08120.044-0.4530.02460.1821-0.5687-0.50760.12380.384-0.0146-0.02140.0376-0.03470.089234.5364-8.2008-52.464
60.8973-0.0183-0.01970.87180.30461.13770.0260.0120.1279-0.1106-0.07790.0148-0.17440.04410.05190.30420.02240.00530.0370.01750.028831.6129-27.5079-77.8989
70.41520.02880.14420.48280.14990.35830.02490.00490.0316-0.075-0.0332-0.0307-0.03180.01090.00830.28930.01560.0140.02310.00480.005133.7867-35.3913-72.16
80.50450.53770.46973.63882.32292.43330.0151-0.02690.0494-0.00560.0222-0.075-0.05320.1369-0.03730.23860.01270.0070.0248-0.00520.010330.8934-27.2784-68.0537
90.70231.64621.53897.77284.32473.50650.0469-0.15120.07440.504-0.2220.27120.1598-0.31810.17510.26590.03780.01960.1339-0.05530.10890.0473-26.8665-48.0458
100.84310.46410.16380.4040.10511.2523-0.0089-0.03130.1641-0.0798-0.0930.2165-0.1772-0.22740.10190.31210.0429-0.06370.1138-0.06330.1506-0.8045-37.9883-69.2172
110.36440.0041-0.16430.66860.17910.36740.0240.01360.0032-0.0223-0.05570.1067-0.0295-0.08870.03170.26270.0061-0.02590.0469-0.01940.02298.8141-39.9912-67.0609
120.4507-0.4982-0.27414.11882.43812.22610.00850.00740.0454-0.119-0.04860.0614-0.1625-0.06280.04010.2296-0.0024-0.00860.0616-0.01720.0134.6561-35.6848-59.4326
131.51770.0122-1.73476.70494.4915.8481-0.121-0.3317-0.10770.67210.24650.02810.16770.4365-0.12540.37010.02780.10960.20080.05480.12596.632-45.8632-21.8284
140.46640.02690.32830.9350.56461.54310.0043-0.0857-0.05490.1481-0.09150.16690.1113-0.16180.08720.263-0.0440.0230.069-0.00070.11562.6138-65.8326-44.194
150.1496-0.09510.05460.38670.02840.4263-0.0268-0.0161-0.05020.0184-0.01170.08610.0195-0.08020.03850.2661-0.0280.00580.0565-0.02030.06017.0693-59.4676-50.2949
160.7657-0.4726-0.84481.6341.81922.86960.015-0.03410.0054-0.022-0.09120.1442-0.0542-0.1470.07620.23510.0015-0.00320.04020.00850.03518.7354-56.8857-40.4034
174.156-2.3321-2.63645.85365.9637.82980.0984-0.44490.45030.11930.3228-0.399-0.28080.7397-0.42120.3718-0.0201-0.02760.2119-0.01170.091941.0953-51.9355-21.243
180.80060.0257-0.06821.21460.6431.28010.0191-0.1629-0.09120.1620.0459-0.10770.20010.1303-0.0650.2890.0198-0.00090.05920.03210.045338.2211-69.976-38.804
190.46530.0656-0.07460.1636-0.02920.51970.0024-0.0791-0.05030.042-0.03590.04360.08740.010.03350.2910.01110.00730.02830.00930.035430.5096-67.6181-45.7221
200.6833-0.1388-0.33671.64232.35154.8755-0.0019-0.0998-0.02350.0788-0.05830.02420.0769-0.11890.06010.26310.01550.00980.02980.01130.011837.1224-63.4545-38.5978
210.4913-0.4714-0.22925.06093.04162.223-0.06250.0424-0.0941-0.2066-0.140.4027-0.1719-0.1660.20250.2269-0.01930.01830.08680.01470.05520.5443-14.5082-1.9585
220.208-0.1432-0.09550.9780.22130.4088-0.0223-0.0747-0.02270.0568-0.03790.16570.0501-0.07760.06020.25980.00340.02450.08820.00210.03997.8135-11.01656.109
231.0873-0.11170.3510.9107-0.15841.0820.0175-0.1355-0.15680.0584-0.03950.05420.101-0.06140.0220.281-0.00340.02680.05580.02070.032613.1881-17.513210.4106
240.36350.52390.06722.15270.69170.7058-0.0095-0.0212-0.05760.03670.00030.01410.1196-0.00190.00920.24820.0164-0.00310.04590.01690.03286.9448-16.7839-2.1464
250.69122.09021.61728.3024.55954.1157-0.0910.1749-0.0129-0.47640.1764-0.0384-0.11970.371-0.08540.3070.0291-0.00210.14510.01020.06258.6145-1.0443-34.6414
260.49-0.2293-0.79581.3820.27731.39870.0440.1851-0.0512-0.2143-0.13990.2677-0.1377-0.37860.0960.30390.0551-0.05350.1505-0.05020.07535.36614.3031-15.2751
270.47880.23830.06380.51070.21280.5985-0.01580.0082-0.0182-0.0326-0.00120.0516-0.0164-0.08030.0170.24910.0167-0.00610.01360.00040.014611.15227.1786-12.7598
2811.5632-8.07219.32116.7207-4.688311.098-0.6999-1.8153-0.79690.44681.06540.9497-0.4562-1.8866-0.36550.48350.0396-0.04250.40820.02350.5639-5.3485-9.6669-36.1034
291.80652.39173.94094.94416.718511.70450.01510.3604-0.2763-0.07530.5832-0.3510.21130.9816-0.59830.3169-0.07380.03660.1744-0.00950.101643.30490.2923-37.7022
300.83290.00410.23991.18240.69990.8537-0.05130.12030.0238-0.18350.0854-0.0143-0.19840.2176-0.03410.2895-0.040.00380.0737-0.00150.023541.197716.0954-24.3149
310.5719-0.1346-0.00080.2598-0.05660.6407-0.00650.0244-0.0136-0.00180.01420.0263-0.04080.038-0.00770.2644-0.02030.00340.00680.00110.002735.894912.9877-17.5555
322.2814-7.69575.28427.6459-20.080515.31310.050.0856-0.18050.59520.5980.8321-0.9083-0.8729-0.6480.62310.2116-0.04880.71730.13310.146733.04534.5151-50.702
330.63360.29190.2532.26563.0147.29340.00760.0204-0.13320.25030.0082-0.08440.46240.1702-0.01580.180.03-0.01470.08440.01360.093857.3405-15.9275-5.5688
340.6550.36390.71821.88280.27760.89570.03450.1311-0.1379-0.11870.1396-0.54210.00740.2071-0.17410.262-0.04310.02740.1533-0.04990.202660.852-3.6641-5.8396
350.1525-0.06460.04280.55380.09640.4631-0.0209-0.0299-0.019-0.0040.009-0.0930.02140.07180.0120.2445-0.0076-0.00620.07050.00180.028851.0037-2.365-4.5744
360.9479-0.6515-0.83552.43552.67544.07860.02590.0343-0.0044-0.05840.0864-0.1815-0.03090.1352-0.11230.2294-0.0139-0.00480.03540.00970.033353.1486-10.961-8.0456
374.91530.5422-3.19847.95456.52768.1472-0.57950.6175-0.4631-0.1292-0.29990.73340.4132-0.73560.87950.43040.0039-0.0550.1533-0.04470.255430.6021-42.3643-5.3221
380.6048-0.1314-0.0550.18990.10050.495-0.0246-0.0822-0.06760.13780.02410.00920.06480.0220.00050.29540.00730.00110.08310.03330.016233.3909-20.324514.3248
390.84220.4007-0.11460.7346-0.18430.6834-0.0333-0.0529-0.12120.11120.0168-0.13530.07940.08240.01650.27480.0075-0.02050.07470.00830.030544.4875-19.366910.214
400.3783-0.3325-0.01471.91690.66210.57250.01030.031-0.0430.0526-0.0122-0.01160.05280.05430.00190.24750.00230.00220.07340.02370.017332.1716-26.235.2402
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A34 - 53
2X-RAY DIFFRACTION2A54 - 106
3X-RAY DIFFRACTION3A107 - 247
4X-RAY DIFFRACTION4A248 - 302
5X-RAY DIFFRACTION5B34 - 44
6X-RAY DIFFRACTION6B45 - 108
7X-RAY DIFFRACTION7B109 - 246
8X-RAY DIFFRACTION8B247 - 302
9X-RAY DIFFRACTION9C34 - 54
10X-RAY DIFFRACTION10C55 - 110
11X-RAY DIFFRACTION11C111 - 247
12X-RAY DIFFRACTION12C248 - 302
13X-RAY DIFFRACTION13D34 - 48
14X-RAY DIFFRACTION14D49 - 109
15X-RAY DIFFRACTION15D110 - 243
16X-RAY DIFFRACTION16D244 - 302
17X-RAY DIFFRACTION17E34 - 50
18X-RAY DIFFRACTION18E51 - 122
19X-RAY DIFFRACTION19E123 - 251
20X-RAY DIFFRACTION20E252 - 302
21X-RAY DIFFRACTION21F34 - 70
22X-RAY DIFFRACTION22F71 - 179
23X-RAY DIFFRACTION23F180 - 240
24X-RAY DIFFRACTION24F241 - 304
25X-RAY DIFFRACTION25G33 - 53
26X-RAY DIFFRACTION26G54 - 109
27X-RAY DIFFRACTION27G110 - 297
28X-RAY DIFFRACTION28G298 - 302
29X-RAY DIFFRACTION29H34 - 53
30X-RAY DIFFRACTION30H54 - 122
31X-RAY DIFFRACTION31H123 - 297
32X-RAY DIFFRACTION32H298 - 302
33X-RAY DIFFRACTION33I34 - 68
34X-RAY DIFFRACTION34I69 - 109
35X-RAY DIFFRACTION35I110 - 247
36X-RAY DIFFRACTION36I248 - 302
37X-RAY DIFFRACTION37J34 - 50
38X-RAY DIFFRACTION38J51 - 179
39X-RAY DIFFRACTION39J180 - 238
40X-RAY DIFFRACTION40J239 - 304

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