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- PDB-7beo: Crystal structure of the receptor binding domain of SARS-CoV-2 Sp... -

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Basic information

Entry
Database: PDB / ID: 7beo
TitleCrystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in a ternary complex with COVOX-253H55L and COVOX-75 Fabs
Components
  • (COVOX-253H55L ...) x 2
  • COVOX-75 heavy chain
  • COVOX-75 light chain
  • Spike glycoprotein
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / SARS-CoV-2 / antibody / germline / V-gene / receptor-binding-domain / spike / neutralisation / protection / glycosylation / valency / VIRAL PROTEIN / 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 / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / symbiont-mediated suppression of host innate immune response / 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
ACETATE ION / Spike glycoprotein
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.19 Å
AuthorsZhou, D. / Zhao, Y. / Ren, J. / Stuart, D.
Funding support United Kingdom, China, 2items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 China
CitationJournal: Cell / Year: 2021
Title: The antigenic anatomy of SARS-CoV-2 receptor binding domain.
Authors: Wanwisa Dejnirattisai / Daming Zhou / Helen M Ginn / Helen M E Duyvesteyn / Piyada Supasa / James Brett Case / Yuguang Zhao / Thomas S Walter / Alexander J Mentzer / Chang Liu / Beibei Wang ...Authors: Wanwisa Dejnirattisai / Daming Zhou / Helen M Ginn / Helen M E Duyvesteyn / Piyada Supasa / James Brett Case / Yuguang Zhao / Thomas S Walter / Alexander J Mentzer / Chang Liu / Beibei Wang / Guido C Paesen / Jose Slon-Campos / César López-Camacho / Natasha M Kafai / Adam L Bailey / Rita E Chen / Baoling Ying / Craig Thompson / Jai Bolton / Alex Fyfe / Sunetra Gupta / Tiong Kit Tan / Javier Gilbert-Jaramillo / William James / Michael Knight / Miles W Carroll / Donal Skelly / Christina Dold / Yanchun Peng / Robert Levin / Tao Dong / Andrew J Pollard / Julian C Knight / Paul Klenerman / Nigel Temperton / David R Hall / Mark A Williams / Neil G Paterson / Felicity K R Bertram / C Alistair Siebert / Daniel K Clare / Andrew Howe / Julika Radecke / Yun Song / Alain R Townsend / Kuan-Ying A Huang / Elizabeth E Fry / Juthathip Mongkolsapaya / Michael S Diamond / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Antibodies are crucial to immune protection against SARS-CoV-2, with some in emergency use as therapeutics. Here, we identify 377 human monoclonal antibodies (mAbs) recognizing the virus spike and ...Antibodies are crucial to immune protection against SARS-CoV-2, with some in emergency use as therapeutics. Here, we identify 377 human monoclonal antibodies (mAbs) recognizing the virus spike and focus mainly on 80 that bind the receptor binding domain (RBD). We devise a competition data-driven method to map RBD binding sites. We find that although antibody binding sites are widely dispersed, neutralizing antibody binding is focused, with nearly all highly inhibitory mAbs (IC < 0.1 μg/mL) blocking receptor interaction, except for one that binds a unique epitope in the N-terminal domain. Many of these neutralizing mAbs use public V-genes and are close to germline. We dissect the structural basis of recognition for this large panel of antibodies through X-ray crystallography and cryoelectron microscopy of 19 Fab-antigen structures. We find novel binding modes for some potently inhibitory antibodies and demonstrate that strongly neutralizing mAbs protect, prophylactically or therapeutically, in animal models.
History
DepositionDec 24, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 3, 2021Provider: repository / Type: Initial release
Revision 1.1Apr 7, 2021Group: Database references / Category: 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_PubMed / _citation.title / _citation_author.name
Revision 1.2Apr 28, 2021Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3Nov 29, 2023Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_related
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_related.db_name
Revision 1.4Jan 31, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
R: Spike glycoprotein
H: COVOX-253H55L heavy chain
L: COVOX-253H55L light chain
A: COVOX-75 heavy chain
B: COVOX-75 light chain
X: Spike glycoprotein
C: COVOX-253H55L heavy chain
D: COVOX-253H55L light chain
E: COVOX-75 heavy chain
F: COVOX-75 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)246,04026
Polymers243,35610
Non-polymers2,68416
Water00
1
R: Spike glycoprotein
H: COVOX-253H55L heavy chain
L: COVOX-253H55L light chain
A: COVOX-75 heavy chain
B: COVOX-75 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)122,79812
Polymers121,6785
Non-polymers1,1207
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
X: Spike glycoprotein
C: COVOX-253H55L heavy chain
D: COVOX-253H55L light chain
E: COVOX-75 heavy chain
F: COVOX-75 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,24214
Polymers121,6785
Non-polymers1,5649
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)93.421, 150.070, 116.080
Angle α, β, γ (deg.)90.000, 91.979, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 192 or resid 194 through 228 or resid 501))
d_2ens_1(chain "E" and (resid 1 through 192 or resid 194 through 228 or resid 401))
d_1ens_2(chain "B" and (resid 1 through 17 or resid 19 through 162 or resid 164 through 213))
d_2ens_2(chain "F" and (resid 1 through 17 or resid 19 through 162 or resid 164 through 213))
d_1ens_3(chain "C" and (resid 1 through 224 or resid 300 through 401))
d_2ens_3(chain "H" and (resid 1 through 224 or resid 300 through 401))
d_1ens_4(chain "D" and (resid 1 through 17 or resid 19...
d_2ens_4(chain "L" and (resid 1 through 17 or resid 19...
d_1ens_5(chain "R" and (resid 336 through 345 or resid 347 through 516))
d_2ens_5(chain "X" and (resid 336 through 345 or resid 347 through 516))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLNLEUJ1 - 188
d_12ens_1SERLYSJ192 - 226
d_13ens_1ACTACTL
d_21ens_1GLNLEUE1 - 188
d_22ens_1SERLYSE192 - 226
d_23ens_1ACTACTF
d_11ens_2ASPASPM1 - 17
d_12ens_2VALSERM19 - 162
d_13ens_2THRGLUM166 - 215
d_21ens_2ASPASPF1 - 17
d_22ens_2VALSERF19 - 162
d_23ens_2THRGLUF164 - 213
d_11ens_3GLNLYST1 - 219
d_12ens_3FUCFUCU
d_13ens_3NAGNAGV
d_14ens_3NAGNAGW
d_21ens_3GLNLYSC1 - 219
d_22ens_3FUCFUCD
d_23ens_3NAGNAGE
d_24ens_3NAGNAGF
d_11ens_4ASPGLUY1 - 17
d_12ens_4ALASERY19 - 163
d_13ens_4THRALAY167 - 196
d_14ens_4GLUGLUY200 - 218
d_15ens_4ACTACTZ
d_21ens_4ASPGLUH1 - 17
d_22ens_4ALASERH19 - 163
d_23ens_4THRALAH167 - 196
d_24ens_4GLUGLUH200 - 218
d_25ens_4ACTACTI
d_11ens_5CYSTHRA3 - 12
d_12ens_5PHEGLUA14 - 183
d_21ens_5CYSTHRO2 - 11
d_22ens_5PHEGLUO13 - 182

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4
ens_5

NCS oper:
IDCodeMatrixVector
1given(-0.99998240968, 0.00589978741174, -0.000610604943787), (-0.00590489145484, -0.999944500625, 0.00872513192322), (-0.000559094632108, 0.00872858400128, 0.999961748886)-46.767866497, -0.507140590106, -0.200893584323
2given(-0.999993460239, 0.0027340903468, -0.00236732543772), (-0.00275228491473, -0.99996643689, 0.00771686601591), (-0.00234614737404, 0.00772333110353, 0.999967422344)-46.7226724839, -0.493240675774, -0.150775954996
3given(-0.999992766273, -0.00371274536381, -0.000826391776451), (0.00370776045163, -0.999975400431, 0.00595407808188), (-0.000848477423364, 0.00595097094896, 0.999981932852)-46.9721932114, -0.325018295827, 0.0661948689963
4given(-0.999997944705, -0.00196667970993, -0.000492702999272), (0.00196115869018, -0.999937947703, 0.0109660658124), (-0.00051423916505, 0.0109650770051, 0.999939749507)-46.9428914992, -0.601869910735, 0.108940733249
5given(-0.999980291554, 0.00383311278441, -0.00497229832593), (-0.00387284596789, -0.999960451362, 0.00800604619579), (-0.00494141360028, 0.00802514535458, 0.999955588751)-46.7720716443, -0.54118139469, -0.161345466491

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Components

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Protein , 1 types, 2 molecules RX

#1: Protein Spike glycoprotein / S glycoprotein / E2 / Peplomer protein


Mass: 23150.891 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: Homo sapiens (human) / References: UniProt: P0DTC2

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Antibody , 4 types, 8 molecules HCLDAEBF

#2: Antibody COVOX-253H55L heavy chain


Mass: 24371.400 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody COVOX-253H55L light chain


Mass: 23465.938 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody COVOX-75 heavy chain


Mass: 26133.400 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody COVOX-75 light chain


Mass: 24556.418 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 2 types, 4 molecules

#6: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#7: 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.: 1 / Source method: obtained synthetically / Formula: C8H15NO6 / Feature type: SUBJECT OF INVESTIGATION
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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Non-polymers , 3 types, 12 molecules

#8: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#9: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C2H3O2
#10: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl

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Details

Has ligand of interestY

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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: 3.34 Å3/Da / Density % sol: 63.19 %
Crystal growTemperature: 294 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 0.1 M ammonium acetate, 0.1 M bis-Tris pH 5.5 and 17% (w/v) PEG 10000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Nov 27, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 3.19→66.4 Å / Num. obs: 53225 / % possible obs: 100 % / Redundancy: 6.9 % / Biso Wilson estimate: 78.74 Å2 / CC1/2: 0.977 / Rmerge(I) obs: 0.412 / Net I/σ(I): 4
Reflection shellResolution: 3.19→3.25 Å / Mean I/σ(I) obs: 0.5 / Num. unique obs: 2657 / CC1/2: 0.28

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Processing

Software
NameVersionClassification
GDA1.18.1_3865data collection
PHENIX1.18.1_3865refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BEN

7ben


Resolution: 3.19→58.01 Å / SU ML: 0.5262 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.9557
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2735 2657 5.01 %
Rwork0.2341 50411 -
obs0.2361 53068 99.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 90.21 Å2
Refinement stepCycle: LAST / Resolution: 3.19→58.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16112 0 177 0 16289
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.001916694
X-RAY DIFFRACTIONf_angle_d0.503822720
X-RAY DIFFRACTIONf_chiral_restr0.04242565
X-RAY DIFFRACTIONf_plane_restr0.00422917
X-RAY DIFFRACTIONf_dihedral_angle_d18.54415971
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2JX-RAY DIFFRACTIONTorsion NCS0.157573507827
ens_2d_2FX-RAY DIFFRACTIONTorsion NCS0.140701689214
ens_3d_2HX-RAY DIFFRACTIONTorsion NCS0.171744163256
ens_4d_2LX-RAY DIFFRACTIONTorsion NCS0.163329889309
ens_5d_2AX-RAY DIFFRACTIONTorsion NCS0.243726232859
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.19-3.250.40941580.38322579X-RAY DIFFRACTION97.58
3.25-3.310.36981210.34172646X-RAY DIFFRACTION99.86
3.31-3.380.37811460.3092658X-RAY DIFFRACTION99.79
3.38-3.450.3241330.30572642X-RAY DIFFRACTION99.78
3.45-3.530.33041290.28282647X-RAY DIFFRACTION99.82
3.53-3.620.3261320.28822656X-RAY DIFFRACTION99.89
3.62-3.720.27661340.272651X-RAY DIFFRACTION99.86
3.72-3.830.28931400.25982631X-RAY DIFFRACTION99.86
3.83-3.950.31561330.26042666X-RAY DIFFRACTION99.79
3.95-4.090.28771190.23362658X-RAY DIFFRACTION99.71
4.09-4.260.2511610.22142651X-RAY DIFFRACTION99.86
4.26-4.450.24811490.20222652X-RAY DIFFRACTION99.93
4.45-4.690.24771250.19962665X-RAY DIFFRACTION100
4.69-4.980.23431310.19082661X-RAY DIFFRACTION99.89
4.98-5.360.22721500.18692639X-RAY DIFFRACTION99.89
5.36-5.90.23121680.1972649X-RAY DIFFRACTION100
5.9-6.760.26661600.21552645X-RAY DIFFRACTION99.93
6.76-8.510.25941250.22192711X-RAY DIFFRACTION100
8.51-58.010.26171430.21492704X-RAY DIFFRACTION99.34
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)
13.70039024267-0.97268909872-3.113711220074.13271039959-0.09170528698717.60362278573-0.1754986884580.02201740751040.1502538102480.06678280959920.866068177087-0.1218983383930.365719568701-0.0501261353422-0.6864764098330.466951091431-0.00342085052832-0.1228601044240.9839609509720.1102253742030.697168651977-50.44084118513.3920232051-23.811425406
22.53943919377-0.314787509046-2.67928929781.35133861202-0.2073742270523.01505916973-0.7647672331610.8046346560520.551924935299-0.528161196987-0.3307045423490.7241956495890.15319966786-0.4789557737180.973053169540.679764796843-0.0305715186723-0.4206075639870.894549438199-0.05301382244791.0898596865-51.454198861-5.43099194997-26.3551540651
32.140025888840.610384171005-1.165678267010.697360567152-0.4913886791483.955843760390.2678305678120.8668849570370.333947540248-0.1723173063480.1454558219630.2883364232520.250964147276-1.5188444216-0.4874588644370.5745694401850.116769607684-0.06074265346351.105148829640.2312003394120.615425135579-53.5011403442.74551053899-24.8088017037
43.613969584930.0349980395817-0.04429904670052.19774412447-0.9663241894782.10216662395-0.2590994197761.25924820449-0.828941902021-1.080892911260.0745152800369-0.3033725194491.0245666682-0.1608952756820.2541739918150.631569619452-0.09496063092660.05613356147890.874336728158-0.08148085148480.96991225619919.013230944634.902378450724.1258459522
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527.987028652632.4246170832-0.4588332534635.288787125340.3996034413822.886591946140.133475671769-0.279880806187-0.5489107147190.05725182355650.0554298035334-0.8641110479960.202901745053-0.0855732193389-0.2350000946440.717307775538-0.13309939614-0.04697758277170.7811020384680.01366060370630.7801099845028.42481248324-5.4619606459645.2905313811
534.18551361151.50527689612-3.253944384782.431566707510.5557013433824.122444446740.109836677832-2.58482230085-1.304801542761.17236758672-0.384621952819-1.288547994120.644913688102-0.5708905611330.03198053483861.02436875518-0.1265269761750.09944259667911.559521709620.5556583167231.02078823868-4.01860370814-15.771441232662.3472825054
546.56480171706-0.128247352631-1.173536709184.15790866010.7187935641314.022186438130.152444286858-0.119094787387-0.885798034668-0.08156639300930.00573654793949-1.07261844817-0.3441823433351.3247077627-0.3046595301270.649608606392-0.056709573366-0.06605198154440.914597407265-0.02211179807210.8252424084615.4253515514-8.7242376742944.7296267599
553.412893481661.601049623220.5379424001644.58653779591-0.1878204593035.014020599390.0124249770508-1.794048813130.0720040031050.606417169380.276492980201-1.28743118204-0.2734512757081.40197512682-0.3747235663520.704496078324-0.243850458406-0.2178604058191.26801881133-0.1036847694190.67438613418714.5762183381-5.3950139909656.6840699564
563.343865590991.846202425911.104384936712.14005031106-1.527017056525.142133969210.0518626484897-0.3049018939930.002289782240220.82888848228-0.38475853049-0.9275937744150.4407345240620.8589821947890.5012114385230.601392739424-0.0703265202152-0.1470403105150.4508417064030.04454948076750.822707894486-28.9314092245-8.099342078592.6341473809
577.063574951430.369934274092-5.061676614664.67519996281.479860001574.170436329350.533707934027-1.11609385158-0.3145739519170.9592226187260.0862636557143-0.523254344071-0.5231525041811.9063096202-0.008631456298090.703433345359-0.0402519306161-0.05151346741750.5732887782480.01012608289910.621250237721-30.8021376191-10.760624927916.1074938494
584.31521978983-0.861390984404-0.831612602622.008821725470.787503514516.442819423090.0432306430634-0.323595949374-0.1818538375440.106193727141-0.348751739563-0.5406652294370.7385854818820.442038081860.1586374011280.601951054072-0.03886027993550.03465798364420.4242793904360.1563433487860.688373344695-33.2665537968-17.73391639728.1378945201
591.183578263630.522807696752-1.087516563061.28415466235-0.5095390435962.148941988040.1318239754560.208377530767-0.315779204479-0.16922507573-0.05106353866890.2817411358530.347760297750.1399114881590.07024409371050.3917906042460.0207094879391-0.03561956647720.510324548880.04738387842960.56702173833-38.7897618596-8.08770985430.529813200482
603.41480849703-1.27920313197-0.2545664174154.68307492830.7292339128533.78260514046-0.13199114459-0.07939513939810.351202085217-0.3442829636560.5629759178640.554182022648-0.391742608786-0.36692816735-0.414160568410.4804830968480.03487885625870.08323297094720.4920339976920.1027074646040.650827398303-42.03317716269.0350195635-16.2355929891
612.49007340368-1.008051843640.2607920457891.431028571720.2345717480260.1151637320070.6409733439990.4477695287970.187739691017-0.107015185-0.33190533190.113372216969-0.533500801855-0.0984101713129-0.5091598542380.6027270117350.05071644776570.1429855323830.748026470686-0.004838936124760.718334247007-33.502754675610.9178756868-14.3172548437
622.01512732025-1.74960127828-2.287218775873.996150633092.065433069992.55038185637-0.5053898334680.32609104515-0.0992307098716-0.5533158056760.475925832223-0.114237195154-0.5286119138980.552013625214-0.2830393292330.64147070636-0.08666359760790.0319260606740.6180371647280.1385154315720.420866443669-34.815878334714.8938000964-21.0557529887
631.79500227083-0.5054391112842.285550334242.36036688774-1.627513036574.038667217170.2649610634450.0792737526902-0.0490853519534-0.8161885121180.196951205034-0.09386377918370.149129209125-1.37501073219-0.622401575840.674961116641-0.06241945394570.0759711257460.848928598510.3882961794290.834046778453-60.2411824668-10.31477409523.6356298573
645.0270390916-0.9470997274390.6174734571992.7114442868-2.251038531035.25280337883-0.0158937058397-0.545854001549-0.3058519467190.1930787069770.4736970596590.862902527773-0.199509761306-1.09473744845-0.4624364760040.5017956901080.03649319959490.103415509320.6264342588410.1056765982040.59355080976-55.3107027852-11.723709924412.4863318948
654.09282413533-0.7197799847780.4681521657361.89033550298-2.004665980533.678402722660.1582756790640.4860408922770.0008689868236230.6825117020020.03748872842180.879564898546-0.555452106018-0.675281139009-0.4040546647250.6401198903490.005713539766590.09218185021450.354443966301-0.02353312782960.567140818676-55.5940591001-6.626017726763.94639075914
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'F' and (resid 114 through 150 )FF114 - 150114 - 150
22chain 'F' and (resid 151 through 163 )FF151 - 163151 - 163
33chain 'F' and (resid 164 through 213 )FF164 - 213164 - 213
44chain 'R' and (resid 334 through 353 )RA334 - 3531 - 20
55chain 'R' and (resid 354 through 380 )RA354 - 38021 - 47
66chain 'R' and (resid 381 through 469 )RA381 - 46948 - 136
77chain 'R' and (resid 470 through 516 )RA470 - 516137 - 183
88chain 'H' and (resid 1 through 39 )HC1 - 391 - 39
99chain 'H' and (resid 40 through 121 )HC40 - 12140 - 121
1010chain 'H' and (resid 122 through 167 )HC122 - 167122 - 162
1111chain 'H' and (resid 168 through 224 )HC168 - 224163 - 219
1212chain 'L' and (resid 1 through 30 )LH1 - 301 - 30
1313chain 'L' and (resid 31 through 76 )LH31 - 7631 - 76
1414chain 'L' and (resid 77 through 114 )LH77 - 11477 - 114
1515chain 'L' and (resid 115 through 129 )LH115 - 129115 - 129
1616chain 'L' and (resid 130 through 164 )LH130 - 164130 - 166
1717chain 'L' and (resid 165 through 175 )LH165 - 175167 - 177
1818chain 'L' and (resid 176 through 214 )LH176 - 214178 - 218
1919chain 'A' and (resid 1 through 17 )AJ1 - 171 - 17
2020chain 'A' and (resid 18 through 33 )AJ18 - 3318 - 33
2121chain 'A' and (resid 34 through 83 )AJ34 - 8334 - 83
2222chain 'A' and (resid 84 through 149 )AJ84 - 14984 - 145
2323chain 'A' and (resid 150 through 189 )AJ150 - 189146 - 185
2424chain 'A' and (resid 190 through 207 )AJ190 - 207186 - 205
2525chain 'A' and (resid 208 through 217 )AJ208 - 217206 - 215
2626chain 'A' and (resid 218 through 228 )AJ218 - 228216 - 226
2727chain 'B' and (resid 1 through 18 )BM1 - 181 - 18
2828chain 'B' and (resid 19 through 61 )BM19 - 6119 - 61
2929chain 'B' and (resid 62 through 90 )BM62 - 9062 - 90
3030chain 'B' and (resid 91 through 128 )BM91 - 12891 - 128
3131chain 'B' and (resid 129 through 150 )BM129 - 150129 - 150
3232chain 'B' and (resid 151 through 163 )BM151 - 163151 - 165
3333chain 'B' and (resid 164 through 198 )BM164 - 198166 - 200
3434chain 'B' and (resid 199 through 213 )BM199 - 213201 - 215
3535chain 'X' and (resid 335 through 353 )XO335 - 3531 - 19
3636chain 'X' and (resid 354 through 380 )XO354 - 38020 - 46
3737chain 'X' and (resid 381 through 393 )XO381 - 39347 - 59
3838chain 'X' and (resid 394 through 421 )XO394 - 42160 - 87
3939chain 'X' and (resid 422 through 469 )XO422 - 46988 - 135
4040chain 'X' and (resid 470 through 494 )XO470 - 494136 - 160
4141chain 'X' and (resid 495 through 516 )XO495 - 516161 - 182
4242chain 'C' and (resid 1 through 45 )CT1 - 451 - 45
4343chain 'C' and (resid 46 through 121 )CT46 - 12146 - 121
4444chain 'C' and (resid 122 through 200 )CT122 - 200122 - 195
4545chain 'C' and (resid 201 through 224 )CT201 - 224196 - 219
4646chain 'D' and (resid 1 through 30 )DY1 - 301 - 30
4747chain 'D' and (resid 31 through 62 )DY31 - 6231 - 62
4848chain 'D' and (resid 63 through 91 )DY63 - 9163 - 91
4949chain 'D' and (resid 92 through 114 )DY92 - 11492 - 114
5050chain 'D' and (resid 115 through 129 )DY115 - 129115 - 129
5151chain 'D' and (resid 130 through 151 )DY130 - 151130 - 151
5252chain 'D' and (resid 152 through 164 )DY152 - 164152 - 166
5353chain 'D' and (resid 165 through 175 )DY165 - 175167 - 177
5454chain 'D' and (resid 176 through 198 )DY176 - 198178 - 202
5555chain 'D' and (resid 199 through 214 )DY199 - 214203 - 218
5656chain 'E' and (resid 1 through 17 )EE1 - 171 - 17
5757chain 'E' and (resid 18 through 33 )EE18 - 3318 - 33
5858chain 'E' and (resid 34 through 83 )EE34 - 8334 - 83
5959chain 'E' and (resid 84 through 149 )EE84 - 14984 - 145
6060chain 'E' and (resid 150 through 207 )EE150 - 207146 - 205
6161chain 'E' and (resid 208 through 217 )EE208 - 217206 - 215
6262chain 'E' and (resid 218 through 228 )EE218 - 228216 - 226
6363chain 'F' and (resid 1 through 18 )FF1 - 181 - 18
6464chain 'F' and (resid 19 through 75 )FF19 - 7519 - 75
6565chain 'F' and (resid 76 through 113 )FF76 - 11376 - 113

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