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- PDB-7lop: Crystal structure of SARS-CoV-2 receptor binding domain in comple... -

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Basic information

Entry
Database: PDB / ID: 7lop
TitleCrystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies CV05-163 and CR3022
Components
  • (CV05-163 Fab ...) x 2
  • CR3022 Fab heavy chain
  • CR3022 Fab light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / SARS-CoV-2 / receptor binding domain / coronavirus / COVID-19 / antibody / Fab / IMMUNE SYSTEM / VIRAL PROTEIN-IMMUNE SYSTEM complex
Function / homology
Function and homology information


Maturation of spike protein / Translation of Structural Proteins / Virion Assembly and Release / suppression by virus of host tetherin activity / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / Attachment and Entry / receptor-mediated virion attachment to host cell / endoplasmic reticulum-Golgi intermediate compartment / host cell surface receptor binding / endocytosis involved in viral entry into host cell ...Maturation of spike protein / Translation of Structural Proteins / Virion Assembly and Release / suppression by virus of host tetherin activity / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / Attachment and Entry / receptor-mediated virion attachment to host cell / endoplasmic reticulum-Golgi intermediate compartment / host cell surface receptor binding / endocytosis involved in viral entry into host cell / endocytic vesicle membrane / fusion of virus membrane with host plasma membrane / suppression by virus of host type I interferon-mediated signaling pathway / fusion of virus membrane with host endosome membrane / viral entry into host cell / viral envelope / endoplasmic reticulum lumen / host cell plasma membrane / virion membrane / integral component of membrane / identical protein binding
Similarity search - Function
Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus ...Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike receptor binding domain superfamily, coronavirus / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal
Similarity search - Domain/homology
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.246 Å
AuthorsYuan, M. / Zhu, X. / Wilson, I.A.
Funding support United States, 5items
OrganizationGrant numberCountry
Bill & Melinda Gates FoundationOPP1170236 United States
Bill & Melinda Gates FoundationINV-004923 INV United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R00 AI139445 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI132317 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI142945 United States
CitationJournal: Science / Year: 2021
Title: Structural and functional ramifications of antigenic drift in recent SARS-CoV-2 variants.
Authors: Yuan, M. / Huang, D. / Lee, C.D. / Wu, N.C. / Jackson, A.M. / Zhu, X. / Liu, H. / Peng, L. / van Gils, M.J. / Sanders, R.W. / Burton, D.R. / Reincke, S.M. / Pruss, H. / Kreye, J. / Nemazee, ...Authors: Yuan, M. / Huang, D. / Lee, C.D. / Wu, N.C. / Jackson, A.M. / Zhu, X. / Liu, H. / Peng, L. / van Gils, M.J. / Sanders, R.W. / Burton, D.R. / Reincke, S.M. / Pruss, H. / Kreye, J. / Nemazee, D. / Ward, A.B. / Wilson, I.A.
History
DepositionFeb 10, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 3, 2021Provider: repository / Type: Initial release
Revision 1.1Mar 10, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2May 26, 2021Group: Database references / Category: citation
Item: _citation.journal_abbrev / _citation.journal_id_ASTM ..._citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3Jun 2, 2021Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.4Aug 25, 2021Group: Database references / Category: citation / database_2
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
W: CR3022 Fab heavy chain
V: CR3022 Fab light chain
B: CR3022 Fab heavy chain
C: CR3022 Fab light chain
Z: Spike protein S1
X: CV05-163 Fab heavy chain
Y: CV05-163 Fab light chain
H: CV05-163 Fab heavy chain
L: CV05-163 Fab light chain
A: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)243,79512
Polymers243,35210
Non-polymers4422
Water22,2851237
1
W: CR3022 Fab heavy chain
V: CR3022 Fab light chain
Z: Spike protein S1
X: CV05-163 Fab heavy chain
Y: CV05-163 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)121,8976
Polymers121,6765
Non-polymers2211
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: CR3022 Fab heavy chain
C: CR3022 Fab light chain
H: CV05-163 Fab heavy chain
L: CV05-163 Fab light chain
A: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)121,8976
Polymers121,6765
Non-polymers2211
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
γ
α
β
Length a, b, c (Å)85.995, 132.884, 111.326
Angle α, β, γ (deg.)90.000, 100.680, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 334 through 465 or resid 467 through 528))
21(chain Z and (resid 334 through 465 or resid 467 through 528))
12(chain B and (resid 1 through 127 or resid 135...
22chain W
13(chain C and resid 1 through 214)
23chain V
14chain H
24chain X
15chain L
25(chain Y and resid 1 through 211)

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and (resid 334 through 465 or resid 467 through 528))A334 - 465
121(chain A and (resid 334 through 465 or resid 467 through 528))A467 - 528
211(chain Z and (resid 334 through 465 or resid 467 through 528))Z334 - 465
221(chain Z and (resid 334 through 465 or resid 467 through 528))Z467 - 528
112(chain B and (resid 1 through 127 or resid 135...B1 - 127
122(chain B and (resid 1 through 127 or resid 135...B135 - 215
132(chain B and (resid 1 through 127 or resid 135...B216
142(chain B and (resid 1 through 127 or resid 135...B1 - 216
152(chain B and (resid 1 through 127 or resid 135...B1 - 216
162(chain B and (resid 1 through 127 or resid 135...B1 - 216
172(chain B and (resid 1 through 127 or resid 135...B1 - 216
182(chain B and (resid 1 through 127 or resid 135...B1 - 216
212chain WW1 - 216
113(chain C and resid 1 through 214)C1 - 214
213chain VV1 - 214
114chain HH1 - 216
214chain XX1 - 216
115chain LL1 - 211
215(chain Y and resid 1 through 211)Y1 - 211

NCS ensembles :
ID
1
2
3
4
5

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Components

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Antibody , 4 types, 8 molecules WBVCXHYL

#1: Antibody CR3022 Fab heavy chain


Mass: 23455.420 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Mus musculus (house mouse)
#2: Antibody CR3022 Fab light chain


Mass: 24376.963 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Mus musculus (house mouse)
#4: Antibody CV05-163 Fab heavy chain


Mass: 24227.348 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Mus musculus (house mouse)
#5: Antibody CV05-163 Fab light chain


Mass: 23521.076 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Mus musculus (house mouse)

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Protein / Sugars / Non-polymers , 3 types, 1241 molecules ZA

#3: Protein Spike protein S1


Mass: 26095.348 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P0DTC2
#6: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1237 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.57 Å3/Da / Density % sol: 52.11 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 4.8
Details: 0.1 M sodium citrate - citric acid buffer at pH 4.8 and 19% (w/v) polyethylene glycol 6000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.0337 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 1, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0337 Å / Relative weight: 1
ReflectionResolution: 2.246→50 Å / Num. obs: 115448 / % possible obs: 98.9 % / Redundancy: 3.2 % / Rmerge(I) obs: 0.146 / Rpim(I) all: 0.094 / Rrim(I) all: 0.174 / Χ2: 0.858 / Net I/σ(I): 4.3
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
2.25-2.292.40.63853240.6150.4660.7950.50991.5
2.29-2.332.60.60255560.6730.4240.7390.47895.6
2.33-2.382.90.59156740.7080.4010.7180.4997.8
2.38-2.423.10.55657670.7430.3680.6690.45999.3
2.42-2.483.20.50558220.7750.3310.6060.48999.7
2.48-2.533.20.46257820.810.3040.5550.49699.8
2.53-2.63.10.38258590.8380.2590.4640.51499.9
2.6-2.673.30.36157930.8670.2360.4330.55499.9
2.67-2.753.30.31657790.8930.2080.3790.581100
2.75-2.833.60.28458490.9160.1740.3350.59999.9
2.83-2.943.70.24658200.9480.150.290.639100
2.94-3.053.60.21158090.9520.130.2490.71999.9
3.05-3.193.50.17458440.9620.1090.2060.831100
3.19-3.363.50.14958090.9710.0940.1760.98499.9
3.36-3.573.30.12258340.9760.080.1461.16499.7
3.57-3.853.10.10157890.9810.0680.1221.399.1
3.85-4.233.30.08257680.9890.0540.0991.33598.6
4.23-4.853.50.06857630.9910.0430.0811.54198.5
4.85-6.13.50.06758680.9920.0420.0791.32299.5
6.1-503.30.0659390.9950.0380.0711.68699.7

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Processing

Software
NameVersionClassification
HKL-2000data scaling
PHENIX1.16_3549refinement
PDB_EXTRACT3.27data extraction
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6W41
Resolution: 2.246→49.386 Å / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 29.24 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.268 5783 5.01 %
Rwork0.2197 109607 -
obs0.2222 115390 98.65 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 144.53 Å2 / Biso mean: 38.1268 Å2 / Biso min: 12.04 Å2
Refinement stepCycle: final / Resolution: 2.246→49.386 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16407 0 28 1237 17672
Biso mean--49.2 37.22 -
Num. residues----2145
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A1174X-RAY DIFFRACTION4.442TORSIONAL
12Z1174X-RAY DIFFRACTION4.442TORSIONAL
21B1282X-RAY DIFFRACTION4.442TORSIONAL
22W1282X-RAY DIFFRACTION4.442TORSIONAL
31C1326X-RAY DIFFRACTION4.442TORSIONAL
32V1326X-RAY DIFFRACTION4.442TORSIONAL
41H1370X-RAY DIFFRACTION4.442TORSIONAL
42X1370X-RAY DIFFRACTION4.442TORSIONAL
51L1284X-RAY DIFFRACTION4.442TORSIONAL
52Y1284X-RAY DIFFRACTION4.442TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.2461-2.27170.36811400.3202312383
2.2717-2.29840.35681760.2915342294
2.2984-2.32640.34351960.2921356896
2.3264-2.35590.35151900.2769356197
2.3559-2.38690.32581830.272366699
2.3869-2.41960.30722090.2805365599
2.4196-2.45410.35981830.27253687100
2.4541-2.49080.34342050.26263640100
2.4908-2.52970.29421790.24863741100
2.5297-2.57110.30131760.24433669100
2.5711-2.61550.30682260.2433670100
2.6155-2.6630.29681910.24913741100
2.663-2.71430.31692100.24743658100
2.7143-2.76970.31061710.24463731100
2.7697-2.82990.28662060.24253674100
2.8299-2.89570.31621890.23313679100
2.8957-2.96810.31961730.23713743100
2.9681-3.04830.28282090.23383655100
3.0483-3.1380.30351910.23343665100
3.138-3.23930.31312020.22753742100
3.2393-3.3550.25641910.2183695100
3.355-3.48930.26751970.20823698100
3.4893-3.64810.24041890.2027366399
3.6481-3.84040.25592040.1999368599
3.8404-4.08090.23621990.1941366899
4.0809-4.39580.21561980.1708366499
4.3958-4.83780.17962260.1599361198
4.8378-5.5370.21361910.1746370799
5.537-6.97290.23731930.20553749100
6.9729-49.3860.23461900.2253377799
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.59760.5101-0.48451.177-0.19530.9249-0.0177-0.2505-0.54770.163-0.1999-0.49640.04110.18750.21480.28540.0211-0.04670.24080.06530.314520.09418.28328.852
21.6790.1796-0.15361.6199-0.13271.3564-0.30370.305-0.4376-0.59810.0851-0.540.36420.12220.18340.30020.02720.01950.2413-0.01220.275716.58519.60717.986
30.7408-0.1033-0.00881.4025-0.74343.042-0.19960.20640.0257-0.22310.19120.02720.4218-0.47350.11470.2040.02520.05880.22490.02790.253719.27112.91418.266
40.77390.33580.02361.2656-0.0920.5780.0627-0.2406-0.2107-0.0795-0.1054-0.51170.1078-0.01320.06260.25840.0217-0.02750.24640.04250.450924.6221.65722.735
50.6211-1.2203-0.00313.6991-0.79330.5297-0.0118-0.2599-0.1190.9768-0.3698-0.6312-0.3513-0.20310.10890.3044-0.1329-0.22740.40460.14380.686442.6243.09132.202
61.6723-0.48810.40253.5227-0.29182.6091-0.3453-0.32980.19960.4818-0.092-0.1532-0.47090.30920.25410.3121-0.0298-0.04220.40810.10090.716643.21845.21829.557
71.61941.32070.55482.45831.99921.9273-0.0216-0.13090.05881.012-0.5237-0.9165-0.32920.360.15620.5-0.1295-0.32810.54510.28010.896247.55940.67136.778
80.99050.725-0.42351.82510.19851.47620.04270.03050.3208-0.2604-0.0829-0.0569-0.107-0.03580.11430.20560.0045-0.04010.2084-0.01850.210312.87942.78311.634
91.9441-0.6866-0.6351.2085-0.85062.01690.0776-0.0814-0.2122-0.02110.03090.0877-0.0127-0.2611-0.09610.2348-0.0201-0.02770.27090.02660.20866.81132.16316.51
101.4829-0.14510.33411.3770.15032.0610.2206-0.0219-0.23390.00450.0813-0.1779-0.1222-0.0442-0.18960.21230.02760.00040.2089-0.03980.17433.34939.11318.386
111.1818-0.5607-0.02122.5344-0.00040.4907-0.0022-0.12280.30260.98790.0026-0.13650.4412-0.3052-0.05960.28420.0036-0.06270.2252-0.01160.240613.31741.720.695
120.8306-0.3430.44750.7673-0.15560.94950.2494-0.2074-0.21150.0788-0.4163-0.79910.16720.0247-0.15010.1902-0.0123-0.00370.23480.12820.476331.09942.73619.097
130.39950.3763-0.04340.7468-0.04650.6306-0.20040.081-0.3117-0.1669-0.2388-0.5550.14590.1163-0.6375-0.0051-0.09170.02770.3820.22580.923940.26251.17416.991
141.91180.4820.48350.68420.68410.6734-0.303-0.56-0.5916-0.3469-0.2636-0.8706-0.05560.39970.21460.35440.01090.06620.36390.07290.707745.97146.36311.323
152.62510.4816-0.63570.64040.59851.414-0.12950.0707-0.05330.0145-0.1142-0.65570.0610.09610.20270.2933-0.0282-0.02110.32170.17330.694545.18252.00317.979
160.7243-0.46010.34481.33170.52750.82140.09490.1105-0.1583-0.27980.0195-0.19480.01350.0031-0.1490.3768-0.0326-0.07110.24720.07390.325520.9-18.66618.297
170.89480.22540.08561.66330.20361.2261-0.04770.10180.2598-0.32430.0614-0.3728-0.07890.00410.01840.2648-0.017-0.04620.22080.00570.252220.617-19.20929.297
180.16430.089-0.45180.75670.38871.894-0.0076-0.02340.1099-0.08480.0016-0.2065-0.13320.0847-0.01230.3262-0.0338-0.03710.2410.02010.384124.611-17.38725.226
192.64170.20290.37123.56641.34693.06610.11320.1615-0.2426-0.28980.1949-0.38540.2458-0.3649-0.32580.40110.0030.04290.3340.07380.349628.363-45.45-1.27
200.4715-0.35840.36081.808-0.17041.77940.3721-0.1409-0.2422-0.299-0.30070.1882-0.007-0.2876-0.03020.2449-0.0218-0.0240.2555-0.02290.26619.874-40.4134.784
212.67931.4646-0.12863.2505-0.62572.20280.35920.334-0.1418-0.26430.14570.49320.46140.1508-0.26210.30690.0288-0.06860.25010.01380.292428.75-41.9684.939
222.26751.22871.35714.80971.08823.47320.15190.0045-0.1741-0.2985-0.1748-0.2759-0.2047-0.3618-0.06950.36260.01790.00070.31690.02630.392419.341-41.408-2.744
232.54191.47950.16581.2859-0.81151.97060.04850.52270.3109-1.00820.1008-0.389-0.34440.21040.10450.41690.04010.05760.5426-0.01530.266823.8-43.114-8.01
241.8411-0.1757-0.18551.7993-0.82571.2615-0.0305-0.2142-0.01110.09090.0492-0.01640.0008-0.14970.01990.3183-0.0192-0.10210.27310.00380.267422.365-37.00639.362
250.4008-0.0202-0.05061.07280.23390.77430.12370.11420.0469-0.0478-0.0346-0.5512-0.00430.0024-0.03350.31120.0429-0.02940.31150.01020.449834.485-45.23713.943
262.30770.468-1.27572.34910.48933.13180.11150.0350.0946-0.24930.0043-0.60630.07370.437-0.080.30750.07470.02370.280.03570.541137.303-51.5315.411
270.5223-0.7688-0.7182.61521.54733.33750.0414-0.1398-0.04780.0808-0.07320.4360.2922-0.38690.08820.1578-0.00770.04060.2449-0.00940.2464-14.6276.8126.065
282.2853-0.8549-1.81068.78375.37025.75450.12510.07930.68970.2503-0.36240.53320.0189-0.17470.12980.27960.0561-0.0130.2784-0.0320.4046-17.36416.60924.081
291.35180.29860.21850.8979-0.11522.17710.0453-0.02730.2361-0.0141-0.02930.3061-0.4983-0.1089-0.05530.3170.03520.03280.2995-0.0460.2575-3.77618.93226.532
301.29981.6221-0.48182.91160.75912.9206-0.17180.0764-0.1748-0.24410.0616-0.07040.24140.27970.05380.2744-0.03290.01740.23950.02250.1794-4.0534.23515.626
311.16070.59980.9261.39-0.37092.1716-0.0358-0.01530.00960.0157-0.0377-0.1178-0.11470.10590.11010.17940.01310.01650.1905-0.00160.1727-6.8-0.32118.82
320.61180.2372-0.71474.25240.93581.38510.10470.1185-0.0154-0.63710.04240.0125-0.3026-0.18-0.1230.2629-0.0174-0.03080.2225-0.00460.1729-13.154-3.4114.455
332.73350.3663-1.24613.78242.11532.7949-0.14750.1213-0.17740.0903-0.0946-0.15090.0743-0.17030.32730.301-0.0202-0.02760.21350.02780.1641-12.005-15.8865.091
341.27010.84860.65772.7347-1.49772.01310.1143-0.0088-0.0006-0.2339-0.0434-0.00820.24890.0484-0.09090.2173-0.02790.00120.2404-0.03430.1319-7.4767.69322.684
351.9213-0.120.88712.25080.8020.8495-0.0115-0.1387-0.1334-0.11220.27050.6099-0.13940.22680.38240.2752-0.00910.06090.20580.0330.17-26.861-40.65614.361
360.8630.1745-0.58452.5950.17161.4459-0.0387-0.0844-0.12580.53660.05480.58480.1345-0.00170.00960.21670.0339-0.00550.221-0.0290.2296-24.194-29.84616.328
371.01350.66470.53131.725-0.86581.36170.03330.10930.0686-0.1730.09110.1721-0.0666-0.0532-0.08530.15330.00410.00680.18060.00440.2142-21.812-338.774
380.99470.4205-0.10811.6940.28150.9172-0.1561-0.09620.25870.09060.17040.2407-0.05670.0443-0.03050.26490.04-0.04750.21450.05020.2548-17.907-28.5917.005
390.962-0.39980.8152.2176-0.3821.94630.1439-0.2947-0.2387-0.01410.03360.35930.2158-0.1516-0.18580.2488-0.0069-0.060.33960.06560.3965-15.052-66.9521.637
400.87361.1124-0.64891.67480.16184.40750.1544-0.1926-0.93410.15290.19410.48950.7969-0.1561-0.14380.5121-0.0534-0.0760.32590.09920.7356-18.829-75.47422.83
411.7192-0.023-0.09742.16660.47692.20.14160.09040.0622-0.0128-0.0703-0.46340.37890.1879-0.08430.25270.0041-0.02520.2121-0.02970.31612.125-33.77318.252
422.3837-0.09510.67581.91830.33330.76270.0472-0.376-0.52290.24030.02120.27320.1343-0.0094-0.05850.2898-0.0092-0.04010.24770.03960.2186-9.15-33.45723.116
430.6338-0.46770.95662.3335-0.43091.5071-0.0318-0.03960.02670.58510.1438-0.2073-0.00060.2364-0.06090.3365-0.0537-0.07960.2656-0.01010.2563-1.69-26.65426.315
440.7343-0.05360.34141.47260.13440.76080.08230.0557-0.23480.2517-0.0372-0.12330.09870.131-0.06970.1059-0.0166-0.04270.1801-0.00640.2016-4.572-48.51319.669
450.75240.00751.06293.0612.23494.5806-0.0362-0.06950.1014-0.0961-0.1164-0.02050.00680.3430.17060.14440.0272-0.00630.1924-0.00850.35940.385-63.78216.225
461.8766-0.23510.04541.85570.86141.91910.057-0.11890.00070.39950.0565-0.11090.35940.0691-0.06960.1182-0.0136-0.0390.09770.01690.1931-1.984-60.43517.471
472.2875-0.57160.37942.72840.28052.39840.170.093-0.0425-0.6107-0.01340.220.00910.0518-0.16950.37590.1075-0.06060.2589-0.08110.35430.354-70.40910.486
482.12210.99672.04632.89351.41635.30070.2647-0.61870.1210.52-0.35230.19160.8164-0.3537-0.02860.36970.01440.00110.30160.00580.50290.526-78.75414.522
490.4148-0.3391-0.58952.0537-0.26622.1117-0.11640.2754-0.25050.22010.28780.33470.15470.1687-0.02270.240.0231-0.0180.2153-0.00540.27186.79342.02171.406
500.7463-0.28280.05750.96570.27980.2827-0.0359-0.0789-0.00080.25-0.12730.32280.018-0.01550.1430.4486-0.02880.03410.2845-0.0010.2096.45531.06668.004
510.9351-0.44230.90781.58520.42611.46280.0311-0.1005-0.09850.4672-0.0397-0.2434-0.01780.0151-0.01940.3988-0.0074-0.01370.2413-0.00520.241414.21534.19569.608
520.8987-0.609-0.22171.34190.23910.6777-0.17260.02240.04190.48430.091-0.04940.23010.01390.01090.2830.04390.08060.18140.0151-0.03938.87229.81262.162
530.9052-0.88130.60892.4075-1.15790.61950.0102-0.1586-0.07960.28940.19990.0831-0.9031-0.2605-0.00440.71010.0219-0.01850.3077-0.01560.234612.19466.6868.224
541.1488-1.05841.66267.7325-5.8026.1117-0.35390.05640.2236-0.07160.0486-0.0196-0.3848-0.35490.04530.67310.0151-0.09870.41120.08370.45458.74474.58451.296
550.76180.7260.08711.5033-0.45161.0214-0.0146-0.20020.1380.3587-0.0940.0039-0.8967-1.0968-0.0670.52640.1908-0.02020.57220.01060.22132.86563.56362.155
561.3990.3462-0.37392.0758-0.59581.3449-0.1842-0.22420.29650.17880.19980.2029-0.8616-0.6319-0.06880.57370.1544-0.10170.4130.02190.335.19867.69356.796
573.02770.00791.56771.50241.45532.2173-0.5756-0.19950.5807-0.54420.12480.1698-0.95220.14150.1010.76240.1987-0.00910.38780.00020.84114.02277.05360.759
582.2952-0.2486-0.03262.5792-0.03251.179-0.0801-0.04940.5832-0.1956-0.1643-0.23380.1571-0.04340.12610.2785-0.06610.01790.2251-0.04690.245615.45239.96242.688
590.69050.9326-0.33851.8772-1.20041.95980.1810.1973-0.66480.233-0.2875-0.11220.5220.8060.25090.39740.030.04940.4096-0.01140.284420.47127.91146.316
601.01631.3926-0.31582.24040.41572.18310.1065-0.00960.24160.43-0.00130.2898-0.3473-0.1223-0.1140.30910.00710.01580.2153-0.00110.19147.84834.71251.699
610.6812-0.29160.91281.2714-0.641.280.11020.0544-0.18820.05250.00470.1462-0.1055-0.095-0.10520.27790.0161-0.03490.2811-0.05470.22828.62327.96343.609
620.28510.52030.08161.00470.44161.07790.02430.0798-0.0307-0.1576-0.10670.0750.2398-0.0560.04560.30760.0095-0.02460.2968-0.01830.14728.28537.25846.265
630.3669-0.21920.52762.1573-0.50212.9602-0.21670.07230.04690.1745-0.0554-0.6325-0.12560.19420.08590.1911-0.0237-0.01830.2601-0.01510.226615.50641.74547.265
641.28910.1576-0.84271.9767-0.44340.904-0.04710.19950.21820.01230.0777-0.23-0.7295-0.19950.12270.8228-0.0707-0.09270.20640.10260.274715.90676.59956.456
653.82351.62883.90660.69531.6223.98390.04570.51750.08570.3171-0.0032-0.2810.15160.57240.06110.5114-0.0973-0.08920.22950.05280.358218.58765.07846.749
662.90680.4035-0.60330.62820.53311.64160.16310.11420.095-0.06690.0735-0.2691-0.69050.4054-0.0660.52240.0062-0.03340.19840.09990.248426.16366.6952.027
672.06981.26560.41963.44610.34911.46410.2616-0.04720.05330.4976-0.2178-0.047-0.19750.00940.01230.4772-0.0575-0.07970.34340.01740.294416.04265.93951.706
680.92960.53040.71122.67511.81631.9868-0.16950.2048-0.01760.1840.1909-0.43480.02680.66850.10720.5135-0.1437-0.020.39240.03050.33622.90272.49643.496
693.12910.49571.00083.54590.45392.43110.3857-0.2098-0.12220.4311-0.18380.41880.3863-0.2089-0.14790.368-0.02860.00670.29110.01590.2442.369-6.42754.786
704.14282.03091.03254.07530.68840.2706-0.0595-0.387-0.17470.11480.0460.51310.6033-0.6849-0.08840.4068-0.16860.12510.42390.06960.4853.169-15.62758.395
711.9538-0.7850.20890.64330.66791.709-0.00740.1434-0.31980.1374-0.08720.22730.1031-0.23930.05910.4058-0.0293-0.06380.2732-0.04460.38267.664-17.78845.244
722.7891-0.09360.80371.56960.80042.71370.16690.1061-0.07770.22860.0313-0.12650.32960.1755-0.15310.32440.0179-0.0540.2302-0.04390.285714.978-4.05250.183
730.5773-0.60480.20511.8798-0.54260.7436-0.16860.03420.36080.06820.1289-0.2397-0.0360.0096-0.09660.34690.019-0.10670.2532-0.02640.311113.4439.69354.665
740.94980.4842-0.08571.47320.46160.1778-0.1636-0.03990.03480.5450.2338-0.42750.11520.0815-0.06010.41980.0654-0.15320.2811-0.02420.342822.3599.76163.607
752.0519-0.54870.60294.06880.25662.3581-0.0501-0.2759-0.1645-0.0486-0.0972-0.27960.2581-0.08670.13390.3164-0.0439-0.08170.3332-0.01590.30989.182-6.48750.383
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN W AND RESID 1:32 )W1 - 32
2X-RAY DIFFRACTION2( CHAIN W AND RESID 33:59 )W33 - 59
3X-RAY DIFFRACTION3( CHAIN W AND RESID 60:75 )W60 - 75
4X-RAY DIFFRACTION4( CHAIN W AND RESID 76:119 )W76 - 119
5X-RAY DIFFRACTION5( CHAIN W AND RESID 120:165 )W120 - 165
6X-RAY DIFFRACTION6( CHAIN W AND RESID 166:193 )W166 - 193
7X-RAY DIFFRACTION7( CHAIN W AND RESID 194:216 )W194 - 216
8X-RAY DIFFRACTION8( CHAIN V AND RESID 1:25 )V1 - 25
9X-RAY DIFFRACTION9( CHAIN V AND RESID 26:48 )V26 - 48
10X-RAY DIFFRACTION10( CHAIN V AND RESID 49:75 )V49 - 75
11X-RAY DIFFRACTION11( CHAIN V AND RESID 76:90 )V76 - 90
12X-RAY DIFFRACTION12( CHAIN V AND RESID 91:128 )V91 - 128
13X-RAY DIFFRACTION13( CHAIN V AND RESID 129:150 )V129 - 150
14X-RAY DIFFRACTION14( CHAIN V AND RESID 151:163 )V151 - 163
15X-RAY DIFFRACTION15( CHAIN V AND RESID 164:214 )V164 - 214
16X-RAY DIFFRACTION16( CHAIN B AND RESID 1:17 )B1 - 17
17X-RAY DIFFRACTION17( CHAIN B AND RESID 18:52 )B18 - 52
18X-RAY DIFFRACTION18( CHAIN B AND RESID 53:119 )B53 - 119
19X-RAY DIFFRACTION19( CHAIN B AND RESID 120:145 )B120 - 145
20X-RAY DIFFRACTION20( CHAIN B AND RESID 146:165 )B146 - 165
21X-RAY DIFFRACTION21( CHAIN B AND RESID 166:188 )B166 - 188
22X-RAY DIFFRACTION22( CHAIN B AND RESID 189:203 )B189 - 203
23X-RAY DIFFRACTION23( CHAIN B AND RESID 204:216 )B204 - 216
24X-RAY DIFFRACTION24( CHAIN C AND RESID 1:90 )C1 - 90
25X-RAY DIFFRACTION25( CHAIN C AND RESID 91:163 )C91 - 163
26X-RAY DIFFRACTION26( CHAIN C AND RESID 164:215 )C164 - 215
27X-RAY DIFFRACTION27( CHAIN Z AND RESID 334:353 )Z334 - 353
28X-RAY DIFFRACTION28( CHAIN Z AND RESID 354:364 )Z354 - 364
29X-RAY DIFFRACTION29( CHAIN Z AND RESID 365:393 )Z365 - 393
30X-RAY DIFFRACTION30( CHAIN Z AND RESID 394:421 )Z394 - 421
31X-RAY DIFFRACTION31( CHAIN Z AND RESID 422:459 )Z422 - 459
32X-RAY DIFFRACTION32( CHAIN Z AND RESID 460:479 )Z460 - 479
33X-RAY DIFFRACTION33( CHAIN Z AND RESID 480:494 )Z480 - 494
34X-RAY DIFFRACTION34( CHAIN Z AND RESID 495:527 )Z495 - 527
35X-RAY DIFFRACTION35( CHAIN X AND RESID 1:17 )X1 - 17
36X-RAY DIFFRACTION36( CHAIN X AND RESID 18:39 )X18 - 39
37X-RAY DIFFRACTION37( CHAIN X AND RESID 40:96 )X40 - 96
38X-RAY DIFFRACTION38( CHAIN X AND RESID 97:111 )X97 - 111
39X-RAY DIFFRACTION39( CHAIN X AND RESID 112:203 )X112 - 203
40X-RAY DIFFRACTION40( CHAIN X AND RESID 204:216 )X204 - 216
41X-RAY DIFFRACTION41( CHAIN Y AND RESID 1:31 )Y1 - 31
42X-RAY DIFFRACTION42( CHAIN Y AND RESID 32:48 )Y32 - 48
43X-RAY DIFFRACTION43( CHAIN Y AND RESID 49:75 )Y49 - 75
44X-RAY DIFFRACTION44( CHAIN Y AND RESID 76:128 )Y76 - 128
45X-RAY DIFFRACTION45( CHAIN Y AND RESID 129:150 )Y129 - 150
46X-RAY DIFFRACTION46( CHAIN Y AND RESID 151:174 )Y151 - 174
47X-RAY DIFFRACTION47( CHAIN Y AND RESID 175:204 )Y175 - 204
48X-RAY DIFFRACTION48( CHAIN Y AND RESID 205:215 )Y205 - 215
49X-RAY DIFFRACTION49( CHAIN H AND RESID 1:17 )H1 - 17
50X-RAY DIFFRACTION50( CHAIN H AND RESID 18:39 )H18 - 39
51X-RAY DIFFRACTION51( CHAIN H AND RESID 40:96 )H40 - 96
52X-RAY DIFFRACTION52( CHAIN H AND RESID 97:111 )H97 - 111
53X-RAY DIFFRACTION53( CHAIN H AND RESID 112:124 )H112 - 124
54X-RAY DIFFRACTION54( CHAIN H AND RESID 125:145 )H125 - 145
55X-RAY DIFFRACTION55( CHAIN H AND RESID 146:157 )H146 - 157
56X-RAY DIFFRACTION56( CHAIN H AND RESID 158:203 )H158 - 203
57X-RAY DIFFRACTION57( CHAIN H AND RESID 204:216 )H204 - 216
58X-RAY DIFFRACTION58( CHAIN L AND RESID 1:18 )L1 - 18
59X-RAY DIFFRACTION59( CHAIN L AND RESID 19:31 )L19 - 31
60X-RAY DIFFRACTION60( CHAIN L AND RESID 32:48 )L32 - 48
61X-RAY DIFFRACTION61( CHAIN L AND RESID 49:75 )L49 - 75
62X-RAY DIFFRACTION62( CHAIN L AND RESID 76:91 )L76 - 91
63X-RAY DIFFRACTION63( CHAIN L AND RESID 92:113 )L92 - 113
64X-RAY DIFFRACTION64( CHAIN L AND RESID 114:128 )L114 - 128
65X-RAY DIFFRACTION65( CHAIN L AND RESID 129:150 )L129 - 150
66X-RAY DIFFRACTION66( CHAIN L AND RESID 151:163 )L151 - 163
67X-RAY DIFFRACTION67( CHAIN L AND RESID 164:188 )L164 - 188
68X-RAY DIFFRACTION68( CHAIN L AND RESID 189:211 )L189 - 211
69X-RAY DIFFRACTION69( CHAIN A AND RESID 333:353 )A333 - 353
70X-RAY DIFFRACTION70( CHAIN A AND RESID 354:364 )A354 - 364
71X-RAY DIFFRACTION71( CHAIN A AND RESID 365:393 )A365 - 393
72X-RAY DIFFRACTION72( CHAIN A AND RESID 394:442 )A394 - 442
73X-RAY DIFFRACTION73( CHAIN A AND RESID 443:459 )A443 - 459
74X-RAY DIFFRACTION74( CHAIN A AND RESID 460:494 )A460 - 494
75X-RAY DIFFRACTION75( CHAIN A AND RESID 495:527 )A495 - 527

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