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- PDB-8smt: Crystal structure of antibody WRAIR-2134 in complex with SARS-CoV... -

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Basic information

Entry
Database: PDB / ID: 8smt
TitleCrystal structure of antibody WRAIR-2134 in complex with SARS-CoV-2 receptor binding domain
Components
  • (WRAIR-2134 Fab ...) x 2
  • Spike protein S1
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / viral protein / antibody / sars-cov-2 / immune system / VIRAL PROTEIN-IMMUNE SYSTEM complex
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / entry receptor-mediated virion attachment to host cell ...Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / entry receptor-mediated virion attachment to host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / receptor-mediated endocytosis of virus by host cell / membrane fusion / Attachment and Entry / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / identical protein binding / membrane / plasma membrane
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. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like ...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. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / 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: 3.16 Å
AuthorsSankhala, R.S. / Jensen, J.L. / Joyce, M.G.
Funding support United States, 1items
OrganizationGrant numberCountry
Department of Defense (DOD, United States)W81XWH-18-2-0040 United States
CitationJournal: Structure / Year: 2024
Title: Antibody targeting of conserved sites of vulnerability on the SARS-CoV-2 spike receptor-binding domain.
Authors: Sankhala, R.S. / Dussupt, V. / Chen, W.H. / Bai, H. / Martinez, E.J. / Jensen, J.L. / Rees, P.A. / Hajduczki, A. / Chang, W.C. / Choe, M. / Yan, L. / Sterling, S.L. / Swafford, I. / Kuklis, ...Authors: Sankhala, R.S. / Dussupt, V. / Chen, W.H. / Bai, H. / Martinez, E.J. / Jensen, J.L. / Rees, P.A. / Hajduczki, A. / Chang, W.C. / Choe, M. / Yan, L. / Sterling, S.L. / Swafford, I. / Kuklis, C. / Soman, S. / King, J. / Corbitt, C. / Zemil, M. / Peterson, C.E. / Mendez-Rivera, L. / Townsley, S.M. / Donofrio, G.C. / Lal, K.G. / Tran, U. / Green, E.C. / Smith, C. / de Val, N. / Laing, E.D. / Broder, C.C. / Currier, J.R. / Gromowski, G.D. / Wieczorek, L. / Rolland, M. / Paquin-Proulx, D. / van Dyk, D. / Britton, Z. / Rajan, S. / Loo, Y.M. / McTamney, P.M. / Esser, M.T. / Polonis, V.R. / Michael, N.L. / Krebs, S.J. / Modjarrad, K. / Joyce, M.G.
History
DepositionApr 26, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 28, 2023Provider: repository / Type: Initial release
Revision 1.1Jan 10, 2024Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _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 / _citation.year
Revision 1.2Feb 14, 2024Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: WRAIR-2134 Fab heavy chain
B: WRAIR-2134 Fab light chain
D: WRAIR-2134 Fab heavy chain
F: WRAIR-2134 Fab light chain
H: WRAIR-2134 Fab heavy chain
I: WRAIR-2134 Fab heavy chain
J: WRAIR-2134 Fab light chain
L: WRAIR-2134 Fab light chain
C: Spike protein S1
E: Spike protein S1
G: Spike protein S1
K: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)284,87316
Polymers283,29912
Non-polymers1,5744
Water00
1
A: WRAIR-2134 Fab heavy chain
B: WRAIR-2134 Fab light chain
C: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0464
Polymers70,8253
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: WRAIR-2134 Fab heavy chain
F: WRAIR-2134 Fab light chain
G: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,3704
Polymers70,8253
Non-polymers5451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
H: WRAIR-2134 Fab heavy chain
L: WRAIR-2134 Fab light chain
E: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,0464
Polymers70,8253
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
I: WRAIR-2134 Fab heavy chain
J: WRAIR-2134 Fab light chain
K: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,4114
Polymers70,8253
Non-polymers5871
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)143.190, 154.430, 165.250
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 4 molecules CEGK

#3: Protein
Spike protein S1


Mass: 23073.766 Da / Num. of mol.: 4 / Fragment: receptor binding domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Cell line (production host): Expi293 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2

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Antibody , 2 types, 8 molecules ADHIBFJL

#1: Antibody
WRAIR-2134 Fab heavy chain


Mass: 24941.795 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): Expi293 / Production host: Homo sapiens (human)
#2: Antibody
WRAIR-2134 Fab light chain


Mass: 22809.164 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): Expi293 / Production host: Homo sapiens (human)

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Sugars , 3 types, 4 molecules

#4: Polysaccharide beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 545.490 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DManpb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-2-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-Manp]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#5: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
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

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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: 3.28 Å3/Da / Density % sol: 62.55 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop
Details: 8% v/v Tacsimate pH 5.0, 20% w/v Polyethylene glycol 3,350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.9792 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 23, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 3.15→50 Å / Num. obs: 63643 / % possible obs: 99.7 % / Redundancy: 6.8 % / CC1/2: 0.993 / Rrim(I) all: 0.176 / Net I/σ(I): 7.15
Reflection shellResolution: 3.15→3.34 Å / Num. unique obs: 19496 / CC1/2: 0.428 / Rrim(I) all: 1.691

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.16→49.147 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.5 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2486 2985 5.06 %
Rwork0.2144 --
obs0.2161 58948 92.95 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.16→49.147 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19573 0 103 0 19676
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00620262
X-RAY DIFFRACTIONf_angle_d0.98327658
X-RAY DIFFRACTIONf_dihedral_angle_d13.6437266
X-RAY DIFFRACTIONf_chiral_restr0.0663019
X-RAY DIFFRACTIONf_plane_restr0.0073546
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.16-3.21130.3556250.3012406X-RAY DIFFRACTION14
3.2113-3.26670.2573850.30611418X-RAY DIFFRACTION50
3.2667-3.32610.31831420.31262440X-RAY DIFFRACTION87
3.3261-3.39010.36821390.30432842X-RAY DIFFRACTION100
3.3901-3.45920.35981440.27692830X-RAY DIFFRACTION100
3.4592-3.53440.32021470.26472860X-RAY DIFFRACTION100
3.5344-3.61660.30171310.25832837X-RAY DIFFRACTION100
3.6166-3.7070.29281690.25972850X-RAY DIFFRACTION100
3.707-3.80720.31641410.2492812X-RAY DIFFRACTION100
3.8072-3.91920.23131640.22992842X-RAY DIFFRACTION100
3.9192-4.04570.25041570.21212859X-RAY DIFFRACTION100
4.0457-4.19020.22781480.20322856X-RAY DIFFRACTION100
4.1902-4.35790.20161620.18342831X-RAY DIFFRACTION100
4.3579-4.55610.23091640.1792863X-RAY DIFFRACTION100
4.5561-4.79610.19791230.17532878X-RAY DIFFRACTION100
4.7961-5.09630.20661550.17462865X-RAY DIFFRACTION100
5.0963-5.48930.21291590.1852876X-RAY DIFFRACTION100
5.4893-6.04080.25061610.21142886X-RAY DIFFRACTION100
6.0408-6.91290.2221530.22112912X-RAY DIFFRACTION100
6.9129-8.70160.26951620.19572946X-RAY DIFFRACTION100
8.7016-49.1470.22241540.20043054X-RAY DIFFRACTION99
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)
12.85312.4659-0.59323.7132-0.48791.5471-0.27920.10290.42-0.12830.30480.2147-0.0784-0.24620.08690.51610.0994-0.12620.4598-0.01150.5743-4.728-48.67211.489
21.6525-0.35-2.17066.376-0.06372.705-0.0785-2.17151.36831.6224-0.2925-1.2964-0.9191-0.17060.10711.1545-0.0437-0.32521.0139-0.38781.309427.632-20.7725.053
33.09411.3556-0.58843.7764-0.07132.0963-0.0203-0.41990.6374-0.33090.129-0.2791-0.33190.1349-0.02580.74730.1124-0.18110.4707-0.11931.015320.771-24.49314.519
45.50190.5258-0.65184.8098-0.42672.4550.1758-0.89660.1521.1705-0.4086-0.2304-0.081-0.0027-0.03530.81740.1135-0.17580.8213-0.19780.50368.421-53.46834.276
52.24951.72560.88994.774-0.57652.66060.0633-0.3842-0.33950.6749-0.1069-0.38350.34310.3787-0.02070.80880.1195-0.15850.5912-0.01760.57516.06-59.87726.82
65.76341.63710.08194.9198-0.09063.34470.477-0.47010.23360.44980.03750.04740.1955-1.9508-0.16840.84650.06070.04571.06610.10010.5099-8.568-55.39425.045
72.12982.1548-0.03164.2227-0.86451.46910.3727-0.65450.42481.1035-0.1131-0.3318-0.70450.1506-0.0211.13160.0711-0.17120.7499-0.23130.875218.877-28.32329.812
82.20841.66410.27223.88770.04962.1750.0046-0.96590.72531.4234-0.08370.2337-0.7152-0.0293-0.05361.3043-0.0001-0.09580.9624-0.28820.933916.513-23.21733.16
92.89230.5215-0.80444.02720.32452.4531-0.21860.0571-0.2668-0.03870.1459-0.37920.1680.35910.01340.440.047-0.02870.38590.03330.4475-19.526-9.3576.402
101.65270.35080.19743.10270.98420.9698-0.1333-0.1834-0.1686-0.08080.0846-0.11470.02710.18340.06580.5039-0.0317-0.01830.45260.07580.4698-23.336-6.21611.221
112.3289-0.27022.30823.9579-0.72852.23450.125-1.61150.54840.57660.38130.31450.0724-1.03660.2450.7211-0.1981-0.17891.2307-0.06770.8042-39.31622.85634.635
121.29580.2559-0.14112.49190.00283.34150.071-0.90160.73770.4882-0.1992-0.2973-0.4630.31070.04970.5738-0.095-0.22050.8709-0.12770.7093-27.77621.94729.609
132.9443-0.3177-1.393.48140.68422-0.0626-0.3323-0.38960.1954-0.1714-0.33370.32790.04750.23590.51160.0683-0.04020.41970.13680.5041-34.011-17.67523.556
146.50750.20380.06276.3944-0.0277.0032-0.40791.4588-0.7592-1.42490.18480.018-0.0948-0.61330.34110.6991-0.12650.04130.66510.02530.7118-35.677-14.6988.044
151.262-1.0847-0.20653.0384-0.1638-0.0283-0.7017-1.05960.53811.1762-0.3611-0.61820.6401-0.1220.1030.517-0.0042-0.27150.92830.12820.2208-38.9842.05335.01
163.19670.1064-0.71324.5504-0.89212.24950.0004-0.2090.30230.29890.0008-0.0421-0.15720.15010.04360.51530.0158-0.15660.4419-0.07950.4773-42.71214.49725.009
173.1137-1.5166-0.85884.1320.36112.6718-0.0624-0.0176-0.21350.2036-0.13280.44330.281-0.15690.20610.3631-0.04190.02180.33970.02380.3997-48.531-28.47672.537
183.0998-2.02160.24013.72080.51970.7347-0.25560.13180.08440.15740.040.39880.1745-0.07480.14340.663-0.06760.01510.37530.05660.3023-43.317-28.93869.011
193.51861.20812.16147.43210.36181.3033-0.09941.584-1.189-1.7870.6974-0.37680.0132-0.04030.06291.04710.02220.33530.7581-0.21310.5912-17.188-56.05853.063
203.9465-0.8206-0.29143.57980.19051.9313-0.00770.3896-0.29550.11040.1181-0.20920.51350.1770.00490.6376-0.03310.02250.4541-0.08440.507-22.804-52.91763.932
212.298-0.1410.88824.8883-1.18382.2656-0.04150.1385-0.0637-0.342-0.01930.41180.2156-0.1425-0.030.4460.1047-0.03260.4182-0.05470.5291-82.90710.4952.693
222.0525-0.16140.09084.2102-1.52860.90120.08540.0083-0.1224-0.2722-0.10680.42180.079-0.0846-0.01040.50870.03020.0220.4572-0.09220.382-79.3127.4548.264
232.7464-1.3743-2.72935.37320.36822.720.1907-1.3696-0.44351.3614-0.0831-0.593-0.190.51470.04240.9847-0.28980.02041.15940.24321.0114-65.086-20.72435.99
241.3366-0.69160.97173.5299-0.82173.0188-0.0548-1.0498-0.9230.74250.06670.74440.2502-0.5864-0.26940.6791-0.14350.21241.06130.14460.9478-76.373-20.23330.282
253.7394-0.15780.44444.4298-2.19831.15210.0387-0.281-0.33570.5629-0.1465-0.2182-0.23620.31110.10480.3830.1609-0.02720.5592-0.01120.4621-63.71514.53723.05
262.9041-0.20371.23523.8527-0.58222.1286-0.0231-0.10380.43830.48120.05030.4608-0.1777-0.06270.0790.4330.070.01240.3773-0.06260.4688-70.41720.8519.598
276.9967-0.9071.05665.27320.90662.0496-0.10880.86940.1434-1.1462-0.0652-0.2048-0.0750.69050.19430.5742-0.00840.00550.5221-0.08970.5448-67.04315.3626.423
282.4012-0.3061-0.58054.822-0.63231.9787-0.2521-0.2163-0.66690.17240.180.29780.2657-0.36820.00670.4102-0.00980.02630.53750.09520.5847-63.279-10.67526.268
294.1846-0.3941-0.08335.94881.18093.7925-0.3229-0.2375-0.59071.52530.7453-0.62240.4930.35160.0370.67270.13730.03220.59250.090.6418-55.721-10.62829.511
303.3925-0.7630.44954.82580.10322.58810.09580.7740.1984-0.2604-0.39370.1403-0.07640.09320.07710.7565-0.064-0.07910.88230.20570.3714-38.106-23.63347.041
313.4534-3.4065-1.19765.23541.29573.7108-0.17620.77041.5581-0.3467-1.96283.0132-0.4525-1.37970.1421.02120.3278-0.05620.82490.51720.035-48.259-16.31450.227
320.8807-0.7012-0.1093.86440.20532.0547-0.22630.16290.3040.1455-0.0057-0.0714-0.1807-0.22820.14220.49790.020.1120.48870.19240.5652-36.393-22.15160.002
331.9543-1.6550.28093.93680.44373.0638-0.47570.16310.9358-0.6594-0.0971-0.1956-0.5297-0.08990.15630.7359-0.07890.00240.73330.37660.6381-38.034-12.23654.194
343.1083-1.7051-0.3663.09620.08011.9258-0.26780.65810.5448-0.34560.09240.04840.0876-0.2240.05460.7006-0.0673-0.1330.62570.2760.5013-41.991-21.25156.576
352.3527-1.84380.04553.91780.45481.2660.26440.5472-0.2472-0.15-0.228-0.02620.3903-0.08250.07160.8483-0.0910.07930.6764-0.06180.4649-25.82-49.13150.939
362.114-1.44430.28353.0173-0.26382.3481-0.0020.97820.0386-0.99280.18530.12340.70970.06340.04381.0021-0.0334-0.0190.8521-0.08880.5686-27.628-48.28346.756
370.814-0.16670.88944.92582.06132.03691.08721.68620.0375-0.9926-0.48651.00861.072-0.20370.14161.57040.0454-0.29861.42230.02560.7782-36.767-56.3943.676
383.0205-1.6423-0.02151.8492-0.4142.36730.07030.18710.2859-0.0674-0.0899-0.07350.0848-0.3280.070.94130.04360.04890.73350.10150.6313-26.681-44.16652.616
391.227-1.2595-0.14393.50810.07721.35280.11440.9296-0.3595-0.7802-0.48090.45511.3393-0.2970.09241.5944-0.3525-0.0351.1327-0.30280.6862-30.636-61.41244.248
402.1558-0.2315-0.17914.38530.27922.2570.25121.0702-0.4394-1.3495-0.4368-0.11720.66430.12490.07761.337-0.09450.17811.1027-0.1230.7788-23.976-55.34940.955
416.55070.13350.89424.20310.74072.93530.76610.5598-0.57490.9266-0.57691.0297-0.3489-0.211-0.13460.7565-0.130.16990.6371-0.06360.8756-28.7-76.00711.136
424.60170.0282.03926.0797-0.77264.1018-0.15660.1491-0.58180.92520.30750.7213-0.0253-0.4395-0.10920.6816-0.03970.20020.63870.03690.8234-23.318-70.11914.414
435.28430.37261.82630.02180.15330.7056-0.4009-0.7384-0.16021.38060.06852.37420.666-1.7732-0.31971.2309-0.2830.47311.0147-0.00221.6923-37.764-75.16621.245
441.88111.85-0.07781.9950.02830.97570.1885-0.94030.23211.9641-0.17281.09820.0387-0.9518-0.07891.1152-0.05990.44251.054-0.15161.2491-33.326-65.82625.597
454.3290.43891.4672.40730.08642.73340.2088-0.8724-1.52232.3214-0.1143-0.27620.2112-0.4533-0.23341.3592-0.17930.09870.7680.1711.0615-18.892-78.66526.658
464.91511.05170.58643.535-0.05972.45740.3544-0.7178-0.50011.8574-0.18291.05030.5406-0.2302-0.17111.2159-0.16550.23160.72210.07140.9247-23.863-77.81524.169
472.62390.6331-1.30574.533-0.7341.98110.41810.0233-2.07161.6208-0.2512-0.86861.0151-0.4575-0.48811.3948-0.1207-0.31040.5103-0.07191.3301-12.71-88.87119.836
484.62520.97530.74722.98040.23272.36770.5686-0.7284-1.95290.9585-0.0252-0.79720.42060.315-0.31431.4055-0.0703-0.32360.5126-0.13021.0166-2.695-79.11823.194
495.26271.3238-0.02354.96430.00754.8328-0.23-0.3656-2.93921.14620.0439-1.0871.78162.3708-0.44151.53340.9376-0.9627-0.57290.14742.27321.628-90.10121.116
504.1191.80030.62152.36310.56952.74930.5759-0.3973-1.6121.6769-0.17470.2580.9039-0.6718-0.29561.1888-0.20690.06720.63090.19071.2979-24.024-85.65722.303
514.84292.43240.71976.6078-0.01295.0209-0.1778-0.99961.17561.46780.19062.1039-0.4451-1.19920.13971.3110.19130.44090.7579-0.00941.5458-32.557-55.23516.556
522.7897-2.2828-0.00674.23220.17762.0578-0.9726-0.80581.28141.76890.80650.761-0.1709-0.08010.01491.26470.29-0.04780.58720.07891.2056-67.165-3.34874.822
535.52951.2241-2.68980.89450.33273.2015-0.5534-0.06560.71741.2040.23522.0044-0.3598-1.2082-0.09691.03830.26470.17130.94060.16451.5405-80.38-1.04568.957
542.0021-2.56870.32365.5322-0.35012.1942-0.11760.39510.7791-0.7873-0.03420.9453-0.3264-0.4830.01090.82840.1434-0.1520.68650.1791.224-71.234-4.6263.627
553.6681-1.57930.26535.2898-0.47712.01510.06661.06741.6783-0.3058-0.1843-0.0126-0.6681-0.42240.04950.9440.2538-0.1830.7910.2621.1084-64.8541.23360.359
561.0925-1.00760.99234.5890.08821.39410.17520.93872.79870.2941-0.4612-1.5512-0.6496-0.20960.02681.00270.0755-0.15210.54720.33612.1474-52.4456.43863.424
570.0848-0.23980.04560.5774-0.11020.03850.56990.73791.6871-0.033-0.0585-2.1059-0.9735-0.15650.10221.7605-0.2774-0.0451.41260.38862.5105-36.58113.62759.04
581.2031-2.1862-0.05533.8124-0.2611.3625-0.44870.6161.7517-0.57150.5766-1.7807-1.68261.14570.05970.65571.1854-0.5979-1.86860.92922.4486-62.0399.9464.523
591.5168-1.9928-0.57915.34990.01492.9017-0.63650.3276-0.59170.38290.19711.5023-0.7534-1.26120.04050.91690.05790.03050.71970.05091.244-74.308-21.12872.609
604.7610.5730.01733.84722.48064.0353-0.31321.07-0.391-0.69990.5177-0.5676-0.43311.4403-0.0820.6986-0.1610.13870.7865-0.17010.7627-20.388-39.948-10.461
613.21130.22371.16054.99630.30246.0713-0.7680.89460.1963-0.81570.45920.1896-0.45910.4138-0.06110.8318-0.2324-0.04020.57530.07660.8517-23.189-32.911-6.164
621.8081-0.03671.47512.33043.24695.7584-0.1481.45550.4503-1.83960.90310.3255-0.85890.331-0.11311.5365-0.17570.20870.9945-0.01850.9452-30.326-40.036-19.582
631.44911.11940.80233.56040.23043.1931-0.14491.0120.603-1.8461-0.47640.5531-1.97430.11160.20361.321-0.1835-0.17170.83080.21981.5223-34.563-30.032-16.779
643.62480.20790.32743.60471.27745.1937-0.24290.0677-0.0035-0.21420.24990.4936-0.2978-0.11030.06270.61260.00620.12170.41440.05820.9235-34.582-40.15-2.657
653.1431.90271.96763.0489-0.24184.76040.3666-0.1098-1.48950.3522-0.0394-0.07820.7006-0.1042-0.1250.81640.0347-0.06120.52960.02791.2263-29.225-49.6286.978
662.5411-0.00851.17064.56830.90654.1758-0.5189-0.98421.21121.20730.27650.24630.379-0.2737-0.02020.87870.20830.15970.5595-0.07350.9068-31.622-38.39315.736
674.10450.7629-0.55186.14270.72155.78430.6029-0.8668-0.97212.09220.0966-0.09261.1007-0.0401-0.21791.26080.01240.00550.74210.18451.136-30.332-49.19821.049
684.02110.94021.03343.64670.9674.9465-0.23750.2369-0.72550.24390.23450.68450.4511-0.0134-0.14440.65550.05520.14780.46490.02941.0971-31.902-48.035-4.441
692.7084-0.3454-0.50325.3404-0.80260.2404-1.25010.51390.7494-0.9936-0.0130.1813-1.4324-0.00790.35631.6952-0.3029-0.2230.93150.1361.4291-26.028-20.03-15.288
704.2663-0.4466-0.49022.9825-1.09715.287-0.71690.91050.4377-0.59420.53990.83890.2915-1.41720.33510.71120.0495-0.14340.61030.06930.864-79.66538.841-16.906
713.79070.591-0.66354.45910.65634.9442-0.61950.46970.0167-0.90710.45310.512-0.2693-0.58240.13820.5469-0.0716-0.060.57030.00960.4444-76.95232.917-11.525
720.41410.3279-0.37680.2515-0.99794.6829-0.99722.15510.055-2.49510.62490.0211-0.0589-0.63490.01331.21460.02170.00071.1469-0.0310.6003-68.73239-24.671
731.25751.4529-0.73692.70950.43161.8795-0.51170.7511-0.835-1.6973-0.2755-0.27961.3450.62490.11671.00510.0530.08860.761-0.20390.8214-64.90629.153-20.826
742.52931.1112-0.58492.95840.76064.7283-0.1701-0.31870.1729-0.17980.1921-0.0612-0.15070.00160.00040.36620.0674-0.11380.3996-0.0090.5267-67.30943-5.196
752.30710.2124-1.11753.94850.97942.9610.0436-0.50760.01590.72060.1527-0.23360.23940.4355-0.00020.51930.1099-0.1670.49-0.02120.6592-69.5439.34410.453
763.01781.6206-0.78253.8833-0.68443.74760.2057-0.60880.55891.2453-0.35550.1944-1.0773-0.1271-0.06320.70680.0266-0.11810.7546-0.16550.907-71.37250.59915.362
773.14661.2127-0.95853.65340.24173.8187-0.2382-0.01270.5283-0.38750.46120.0761-0.2839-0.1199-0.0010.45240.079-0.07520.45990.03710.6366-68.13848.059-10.02
784.28870.32050.58836.10210.43982.3407-0.5920.732-0.8192-0.64640.0982-0.50211.45170.19230.44811.2977-0.10750.0830.9302-0.26651.0179-73.89919.355-19.301
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:139 )A1 - 139
2X-RAY DIFFRACTION2( CHAIN A AND RESID 140:158 )A140 - 158
3X-RAY DIFFRACTION3( CHAIN A AND RESID 159:214 )A159 - 214
4X-RAY DIFFRACTION4( CHAIN B AND RESID 2:17 )B2 - 17
5X-RAY DIFFRACTION5( CHAIN B AND RESID 18:90 )B18 - 90
6X-RAY DIFFRACTION6( CHAIN B AND RESID 91:102 )B91 - 102
7X-RAY DIFFRACTION7( CHAIN B AND RESID 103:152 )B103 - 152
8X-RAY DIFFRACTION8( CHAIN B AND RESID 153:210 )B153 - 210
9X-RAY DIFFRACTION9( CHAIN D AND RESID 1:83 )D1 - 83
10X-RAY DIFFRACTION10( CHAIN D AND RESID 84:139 )D84 - 139
11X-RAY DIFFRACTION11( CHAIN D AND RESID 140:158 )D140 - 158
12X-RAY DIFFRACTION12( CHAIN D AND RESID 159:216 )D159 - 216
13X-RAY DIFFRACTION13( CHAIN F AND RESID 2:90 )F2 - 90
14X-RAY DIFFRACTION14( CHAIN F AND RESID 91:102 )F91 - 102
15X-RAY DIFFRACTION15( CHAIN F AND RESID 103:120 )F103 - 120
16X-RAY DIFFRACTION16( CHAIN F AND RESID 121:210 )F121 - 210
17X-RAY DIFFRACTION17( CHAIN H AND RESID 1:99 )H1 - 99
18X-RAY DIFFRACTION18( CHAIN H AND RESID 100:139 )H100 - 139
19X-RAY DIFFRACTION19( CHAIN H AND RESID 140:158 )H140 - 158
20X-RAY DIFFRACTION20( CHAIN H AND RESID 159:216 )H159 - 216
21X-RAY DIFFRACTION21( CHAIN I AND RESID 1:83 )I1 - 83
22X-RAY DIFFRACTION22( CHAIN I AND RESID 84:139 )I84 - 139
23X-RAY DIFFRACTION23( CHAIN I AND RESID 140:158 )I140 - 158
24X-RAY DIFFRACTION24( CHAIN I AND RESID 159:215 )I159 - 215
25X-RAY DIFFRACTION25( CHAIN J AND RESID 1:17 )J1 - 17
26X-RAY DIFFRACTION26( CHAIN J AND RESID 18:90 )J18 - 90
27X-RAY DIFFRACTION27( CHAIN J AND RESID 91:103 )J91 - 103
28X-RAY DIFFRACTION28( CHAIN J AND RESID 104:192 )J104 - 192
29X-RAY DIFFRACTION29( CHAIN J AND RESID 193:210 )J193 - 210
30X-RAY DIFFRACTION30( CHAIN L AND RESID 2:17 )L2 - 17
31X-RAY DIFFRACTION31( CHAIN L AND RESID 18:31 )L18 - 31
32X-RAY DIFFRACTION32( CHAIN L AND RESID 32:47 )L32 - 47
33X-RAY DIFFRACTION33( CHAIN L AND RESID 48:74 )L48 - 74
34X-RAY DIFFRACTION34( CHAIN L AND RESID 75:102 )L75 - 102
35X-RAY DIFFRACTION35( CHAIN L AND RESID 103:131 )L103 - 131
36X-RAY DIFFRACTION36( CHAIN L AND RESID 132:152 )L132 - 152
37X-RAY DIFFRACTION37( CHAIN L AND RESID 153:163 )L153 - 163
38X-RAY DIFFRACTION38( CHAIN L AND RESID 164:182 )L164 - 182
39X-RAY DIFFRACTION39( CHAIN L AND RESID 183:199 )L183 - 199
40X-RAY DIFFRACTION40( CHAIN L AND RESID 200:210 )L200 - 210
41X-RAY DIFFRACTION41( CHAIN C AND RESID 334:349 )C334 - 349
42X-RAY DIFFRACTION42( CHAIN C AND RESID 350:364 )C350 - 364
43X-RAY DIFFRACTION43( CHAIN C AND RESID 365:375 )C365 - 375
44X-RAY DIFFRACTION44( CHAIN C AND RESID 376:393 )C376 - 393
45X-RAY DIFFRACTION45( CHAIN C AND RESID 394:421 )C394 - 421
46X-RAY DIFFRACTION46( CHAIN C AND RESID 422:442 )C422 - 442
47X-RAY DIFFRACTION47( CHAIN C AND RESID 443:459 )C443 - 459
48X-RAY DIFFRACTION48( CHAIN C AND RESID 460:479 )C460 - 479
49X-RAY DIFFRACTION49( CHAIN C AND RESID 480:494 )C480 - 494
50X-RAY DIFFRACTION50( CHAIN C AND RESID 495:516 )C495 - 516
51X-RAY DIFFRACTION51( CHAIN C AND RESID 517:532 )C517 - 532
52X-RAY DIFFRACTION52( CHAIN E AND RESID 334:364 )E334 - 364
53X-RAY DIFFRACTION53( CHAIN E AND RESID 365:375 )E365 - 375
54X-RAY DIFFRACTION54( CHAIN E AND RESID 376:409 )E376 - 409
55X-RAY DIFFRACTION55( CHAIN E AND RESID 410:442 )E410 - 442
56X-RAY DIFFRACTION56( CHAIN E AND RESID 443:474 )E443 - 474
57X-RAY DIFFRACTION57( CHAIN E AND RESID 475:487 )E475 - 487
58X-RAY DIFFRACTION58( CHAIN E AND RESID 488:516 )E488 - 516
59X-RAY DIFFRACTION59( CHAIN E AND RESID 517:531 )E517 - 531
60X-RAY DIFFRACTION60( CHAIN G AND RESID 334:349 )G334 - 349
61X-RAY DIFFRACTION61( CHAIN G AND RESID 350:364 )G350 - 364
62X-RAY DIFFRACTION62( CHAIN G AND RESID 365:375 )G365 - 375
63X-RAY DIFFRACTION63( CHAIN G AND RESID 376:393 )G376 - 393
64X-RAY DIFFRACTION64( CHAIN G AND RESID 394:442 )G394 - 442
65X-RAY DIFFRACTION65( CHAIN G AND RESID 443:459 )G443 - 459
66X-RAY DIFFRACTION66( CHAIN G AND RESID 460:479 )G460 - 479
67X-RAY DIFFRACTION67( CHAIN G AND RESID 480:494 )G480 - 494
68X-RAY DIFFRACTION68( CHAIN G AND RESID 495:516 )G495 - 516
69X-RAY DIFFRACTION69( CHAIN G AND RESID 517:529 )G517 - 529
70X-RAY DIFFRACTION70( CHAIN K AND RESID 333:349 )K333 - 349
71X-RAY DIFFRACTION71( CHAIN K AND RESID 350:364 )K350 - 364
72X-RAY DIFFRACTION72( CHAIN K AND RESID 365:375 )K365 - 375
73X-RAY DIFFRACTION73( CHAIN K AND RESID 376:393 )K376 - 393
74X-RAY DIFFRACTION74( CHAIN K AND RESID 394:459 )K394 - 459
75X-RAY DIFFRACTION75( CHAIN K AND RESID 460:479 )K460 - 479
76X-RAY DIFFRACTION76( CHAIN K AND RESID 480:494 )K480 - 494
77X-RAY DIFFRACTION77( CHAIN K AND RESID 495:516 )K495 - 516
78X-RAY DIFFRACTION78( CHAIN K AND RESID 517:529 )K517 - 529

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