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- PDB-7qny: The receptor binding domain of SARS-CoV-2 spike glycoprotein in c... -

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Basic information

Entry
Database: PDB / ID: 7qny
TitleThe receptor binding domain of SARS-CoV-2 spike glycoprotein in complex with COVOX-58 and COVOX-158 Fabs
Components
  • COVOX-158 heavy chain
  • COVOX-158 light chain
  • COVOX-58 heavy chain
  • COVOX-58 light chain
  • Surface glycoprotein
KeywordsVIRAL PROTEIN / SARS-CoV-2 / beta variant / Omicron variant / B.1.351 / B.1.1.529 / antibody / RBD / spike / neutralisation / VIRAL PROTEIN/IMMUNE SYSTEM
Function / homologySurface glycoprotein
Function and homology information
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.84 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 United Kingdom
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
Citation
Journal: Cell / Year: 2022
Title: SARS-CoV-2 Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses.
Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / ...Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / Khan, S. / Avinoam, O. / Bahar, M. / Skelly, D. / Adele, S. / Johnson, S.A. / Amini, A. / Ritter, T.G. / Mason, C. / Dold, C. / Pan, D. / Assadi, S. / Bellass, A. / Omo-Dare, N. / Koeckerling, D. / Flaxman, A. / Jenkin, D. / Aley, P.K. / Voysey, M. / Costa Clemens, S.A. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Baillie, V. / Serafin, N. / Kwatra, G. / Da Silva, K. / Madhi, S.A. / Nunes, M.C. / Malik, T. / Openshaw, P.J.M. / Baillie, J.K. / Semple, M.G. / Townsend, A.R. / Huang, K.A. / Tan, T.K. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Constantinides, B. / Webster, H. / Crook, D. / Pollard, A.J. / Lambe, T. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Schreiber, G. / Stuart, D.I. / Screaton, G.R.
#1: Journal: Biorxiv / Year: 2021
Title: Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses.
Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / ...Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / Khan, S. / Avinoam, O. / Bahar, M. / Skelly, D. / Adele, S. / Johnson, S.A. / Amini, A. / Ritter, T. / Mason, C. / Dold, C. / Pan, D. / Assadi, S. / Bellass, A. / Omo-Dare, N. / Koeckerling, D. / Flaxman, A. / Jenkin, D. / Aley, P.K. / Voysey, M. / Costa Clemens, S.A. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Baillie, V. / Serafin, N. / Ditse, Z. / Silva, K.D. / Madhi, S. / Nunes, M.C. / Malik, T. / Openshaw, P.J. / Baillie, J.K. / Semple, M.G. / Townsend, A.R. / Huang, K.A. / Tan, T.K. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Constantinides, B. / Webster, H. / Crook, D. / Pollard, A.J. / Lambe, T. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Schreiber, G. / Stuart, D.I. / Screaton, G.R.
#2: Journal: Biorxiv / Year: 2021
Title: Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses.
Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / ...Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / Khan, S. / Avinoam, O. / Bahar, M. / Skelly, D. / Adele, S. / Johnson, S.A. / Amini, A. / Ritter, T. / Mason, C. / Dold, C. / Pan, D. / Assadi, S. / Bellass, A. / Omo-Dare, N. / Koeckerling, D. / Flaxman, A. / Jenkin, D. / Aley, P.K. / Voysey, M. / Costa Clemens, S.A. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Baillie, V. / Serafin, N. / Ditse, Z. / Silva, K.D. / Madhi, S. / Nunes, M.C. / Malik, T. / Openshaw, P.J. / Baillie, J.K. / Semple, M.G. / Townsend, A.R. / Huang, K.A. / Tan, T.K. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Constantinides, B. / Webster, H. / Crook, D. / Pollard, A.J. / Lambe, T. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Schreiber, G. / Stuart, D.I. / Screaton, G.R.
#3: Journal: Biorxiv / Year: 2021
Title: Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses.
Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / ...Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M.E. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / Khan, S. / Avinoam, O. / Bahar, M. / Skelly, D. / Adele, S. / Johnson, S.A. / Amini, A. / Ritter, T. / Mason, C. / Dold, C. / Pan, D. / Assadi, S. / Bellass, A. / Omo-Dare, N. / Koeckerling, D. / Flaxman, A. / Jenkin, D. / Aley, P.K. / Voysey, M. / Costa Clemens, S.A. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Baillie, V. / Serafin, N. / Ditse, Z. / Silva, K.D. / Madhi, S. / Nunes, M.C. / Malik, T. / Openshaw, P.J. / Baillie, J.K. / Semple, M.G. / Townsend, A.R. / Huang, K.A. / Tan, T.K. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Constantinides, B. / Webster, H. / Crook, D. / Pollard, A.J. / Lambe, T. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Schreiber, G. / Stuart, D.I. / Screaton, G.R.
#4: Journal: Cell(Cambridge,Mass.) / Year: 2022
Title: SARS-CoV-2 Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses
Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / ...Authors: Dejnirattisai, W. / Huo, J. / Zhou, D. / Zahradnik, J. / Supasa, P. / Liu, C. / Duyvesteyn, H.M. / Ginn, H.M. / Mentzer, A.J. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Dijokaite, A. / Khan, S. / Avinoam, O. / Bahar, M. / Skelly, D. / Adele, S. / Johnson, S.A. / Amini, A. / Ritter, T. / Mason, C. / Dold, C. / Pan, D. / Assadi, S. / Bellass, A. / Omo-Dare, N. / Koeckerling, D. / Flaxman, A. / Jenkin, D. / Aley, P.K. / Voysey, M. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Baillie, V. / Serafin, N. / Kwatra, G. / Madhi, S.A. / Nunes, M.C. / Malik, T. / Openshaw, P.J. / Baillie, J.K. / Semple, M.G. / Townsend, A.R. / Huang, K.Y.A. / Tan, T.K. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Constantinides, B. / Webster, H. / Crook, D. / Pollard, A.J. / Lambe, T. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Schreiber, G. / Stuart, D.I. / Screaton, G.R.
History
DepositionDec 23, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 19, 2022Provider: repository / Type: Initial release
Revision 1.1Feb 2, 2022Group: Database references / Category: citation / citation_author
Revision 1.2Oct 26, 2022Group: Database references / Category: citation / citation_author
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: COVOX-58 heavy chain
B: COVOX-58 light chain
E: Surface glycoprotein
H: COVOX-158 heavy chain
L: COVOX-158 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)117,4459
Polymers117,0175
Non-polymers4284
Water0
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)72.762, 72.762, 416.202
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+1/3
#3: -x+y,-x,z+2/3
#4: x-y,-y,-z+2/3
#5: -x,-x+y,-z+1/3
#6: y,x,-z

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Components

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Antibody , 4 types, 4 molecules ABHL

#1: Antibody COVOX-58 heavy chain


Mass: 24541.559 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody COVOX-58 light chain


Mass: 22809.092 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody COVOX-158 heavy chain


Mass: 23402.240 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody COVOX-158 light chain


Mass: 23400.039 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Protein / Sugars , 2 types, 2 molecules E

#3: Protein Surface glycoprotein


Mass: 22863.623 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Production host: Homo sapiens (human) / References: UniProt: A0A894R379
#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 / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1 / 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

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Non-polymers , 2 types, 3 molecules

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


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na

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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: 2.72 Å3/Da / Density % sol: 54.75 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M sodium citrate tribasic, pH 5.5 and 20% (w/v) PEG 4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jun 26, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 2.84→104 Å / Num. obs: 31718 / % possible obs: 100 % / Redundancy: 17.9 % / Biso Wilson estimate: 88.45 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.29 / Rpim(I) all: 0.071 / Net I/σ(I): 5
Reflection shellResolution: 2.84→2.89 Å / Mean I/σ(I) obs: 0.3 / Num. unique obs: 1548 / CC1/2: 0.285 / Rpim(I) all: 0.737 / % possible all: 100

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Processing

Software
NameVersionClassification
GDA1.19_4092data collection
PHENIX1.19_4092refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BEI

7bei


Resolution: 2.84→69.37 Å / SU ML: 0.4655 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 32.0147
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2783 1578 5.01 %
Rwork0.2264 29939 -
obs0.2292 31517 99.67 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 116.54 Å2
Refinement stepCycle: LAST / Resolution: 2.84→69.37 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7930 0 27 0 7957
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00238146
X-RAY DIFFRACTIONf_angle_d0.49411088
X-RAY DIFFRACTIONf_chiral_restr0.04181241
X-RAY DIFFRACTIONf_plane_restr0.00441427
X-RAY DIFFRACTIONf_dihedral_angle_d10.54652898
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.84-2.930.39681510.35062590X-RAY DIFFRACTION96.89
2.93-3.040.3542990.33582718X-RAY DIFFRACTION99.96
3.04-3.160.34111360.34242699X-RAY DIFFRACTION100
3.16-3.30.34961400.30742651X-RAY DIFFRACTION99.96
3.3-3.470.33051310.26412689X-RAY DIFFRACTION99.96
3.48-3.690.27441360.24662681X-RAY DIFFRACTION99.86
3.69-3.980.29111560.24252695X-RAY DIFFRACTION100
3.98-4.380.30831620.21452694X-RAY DIFFRACTION99.86
4.38-5.010.22631440.17722754X-RAY DIFFRACTION100
5.01-6.310.2581510.20792806X-RAY DIFFRACTION100
6.32-69.370.25641720.19782962X-RAY DIFFRACTION99.84
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)
19.064253301818.194514893173.050533162138.301948596912.706774323232.04793435822-0.0140237055089-0.609966401904-0.04874459409920.2138249018810.02231985148380.151646374397-0.07298401772660.420633132394-0.09532012971930.352644151262-0.169966275513-0.1485114185311.86372024405-0.01439664198840.504620345705-45.1380367875-17.8847379419119.948824552
22.90762401140.005386385105280.2352787785240.2952807901490.4427786182010.805651005547-0.36684984992-0.3455458626180.2203061894580.295411510811-0.5331243853010.320923476617-0.1903471115850.048648840653-0.5696242281620.110222558577-0.377455938365-0.0686146015862.07246274564-0.3133048389130.964068963155-41.1626616291-9.7679939628114.200895222
31.650207661340.435257170753-0.09952488399821.11424457336-0.1922762818131.364642339060.120266752484-0.491022540420.3361723274340.130120101586-0.1422893962380.244360198229-0.24433876670.1710726937640.07394340693130.501194768266-0.258551672553-0.09568353440411.70604784116-0.1696029934880.785871189549-43.015981247-12.0003297082112.368040782
43.474923611410.175987581741.34701157032.16377467536-0.1103173883551.83481467348-0.113388441898-0.2061297136790.2258631207270.2701417412920.05483865641620.202766659855-0.307841731134-0.203280723860.0944044784880.391223692325-0.0853392366252-0.05754696178681.92604187857-0.126881784940.798508974803-31.2167596538-28.5783397114135.863197727
54.139040780210.9279906705511.48836949122.45161197030.4443699055350.5584775184620.169558175328-1.813959537380.6654225531650.6971143705560.1533737051170.5604666244310.0235394106897-1.04991747894-0.1028750672380.311710369159-0.0538376765831-0.007659318122032.3360378759-0.2744787638280.838113641773-33.2856189111-25.7991159535143.758587762
66.78920599918-1.105873078312.536367194482.67656084195-0.4929308647161.46839109577-0.09099828924940.459402456093-0.206277150688-0.4812980166190.0644078476988-0.508637319837-0.1033797494810.6610785922580.04227995204940.538850071399-0.228124042955-0.03441752524451.82888061462-0.08236291844040.833258370863-17.1300298095-12.2553339048107.311457414
74.36710409099-1.080351083030.2314762505362.14941939079-0.7628574112190.4281514785370.358684971228-0.3380479590350.9497734148880.0941021560931-0.429156974070.0548139093887-0.2224664613450.5290301733010.1638031084210.400943702155-0.351828808103-0.1029710935511.94507076763-0.2215716472830.817601842484-23.5720533733-3.7453839489111.076313593
82.10855369754-0.1685294181070.2796163473330.773834022583-0.1747574386060.931293312398-0.09326694493450.1019982541010.805440969255-0.0655588661641-0.411967871422-0.143908766174-0.221522591909-0.01002947597640.3054898724390.0153849717952-0.623669290255-0.2049567000832.27278279517-0.169123350490.751478799881-23.2078390287-6.65364979272107.908725066
90.438946407989-0.168946502325-0.09449766394960.406410710547-0.4669460341170.578265632967-0.0453594824533-0.275334483896-0.3373304299670.04849687976420.1390205404430.0266422141731-0.1953876608010.417376117347-0.2302343886050.376722782759-0.158877225567-0.2123780017472.30228061341-0.1339514393880.857786738622-15.9012351193-24.3457266086127.422096793
105.800833816891.89777005672-2.89270892633.72979463764-1.585168738893.38610584821-0.5142989315640.136988653018-0.3217289225980.005223257809370.6180578722320.649557597840.234727071753-0.00251813918785-0.08714917446580.551732455550.062851232223-0.03180811800251.92132763604-0.005986057701490.79065189253-22.5672513252-36.6252141368134.387224497
113.84857393079-1.210720306050.6296563570073.92402673401-0.006889625055461.392448624170.0655464099941-0.496049176275-0.2693082831710.169893976703-0.3908334005450.682527885089-0.02251231063230.5082952559120.1713593309030.2952300630980.100316765741-0.1902124270942.12887066802-0.1789966461740.660672652957-19.130623101-32.8216460884127.928093177
123.90608528377-2.20849223108-3.491562998091.59939446912.467908474223.83281248985-0.527632503638-1.90698594837-1.393021226640.840941258262-0.5127725388820.8672752761610.954688498138-0.3922620723070.6509003972990.574194469398-0.1842489259350.08393339128412.400151988910.1141750898961.01811559969-26.256585181-44.8043296085136.839332102
135.070078786960.05775625887340.2104386019775.52531214563-3.394023894156.52271395922-0.2118530071760.35451861897-1.50505274429-0.01071104925380.00300150185944-0.2261261945270.274904748308-0.157271490470.1744592614390.4174502620180.0191583545561-0.1071204148142.186717077770.03145665154911.02986994102-14.1390915226-40.1611847794136.891116328
142.66055240093-0.135783818722-2.255378606344.66701598629-2.187304927334.308892118410.25393064119-0.3590209838320.5375996224450.440247359796-0.601778462919-0.777474525961-0.7617482890420.6876791296580.2739488031910.609343045216-0.238917364759-0.1787030419831.45638215885-0.1486591763081.12736688305-52.6549312745.31874792711105.001271303
152.883259896251.13936681361-0.522592814594.793673019511.113078349119.909195803840.05179780824290.04069195232431.008837307440.006315831840740.478545312369-0.0183846925722-2.667199974381.57985003335-0.1065381791710.931746957439-0.379022554398-0.08292238660441.20452100979-0.258917622681.31665019069-57.028257239314.5414660407104.291016086
162.569864693860.412682958031-0.5617029616473.93615734804-1.894100864152.26199024239-0.0751372023634-0.380113610180.2600024629380.0884264389330.1243122914550.464819644545-0.234944966721-0.484604026562-0.03733457294130.496639461192-0.143982041025-0.03953049822571.57095322435-0.2677182626440.761504719337-63.41766831031.4654731599101.808771896
175.26887589533-1.560241790882.71740363258.56144694703-1.743029912363.079285625380.290420101477-0.8873666345920.235501421810.698537471605-0.07878772046720.8639803563110.209850273705-0.03555771144160.007988625091170.589161633582-0.193013096352-0.01414944626461.69368211332-0.2400160587510.785746758887-65.3556540471-5.96653295783112.320620239
181.860863468833.34871005703-1.981356514536.13431637829-4.045071689645.346712114190.618001445551-1.129831306390.56843994640.441239897508-0.3993827690281.049200516420.118679308144-0.3016041065560.007569764303270.291866491251-0.05171285051910.245206397321.86101903636-0.1036471022630.937756899604-65.5018736908-24.6290672938111.173950263
195.898103734915.35463817482-1.33654845798.75486607568-0.109561929761.343106821720.350487940375-0.619383186482-0.07832967987380.397270956469-0.4696666001110.08009665687780.5792298582480.3861452786760.05787977242310.550221724056-0.0639049201071-0.07513625717181.76170767975-0.1338887156940.825174377054-61.0007864391-24.2669910259106.153050019
205.300106866160.23636636395-0.4320396716411.30898468289-1.057239896592.39297270664-0.1804167643570.0174170410224-0.06913312425-0.208929259066-0.098714338398-0.257350579211-0.1003507389950.281506485370.2843459161720.514408869394-0.226518377164-0.04228733298941.623614008060.02463770303920.763425149221-58.7863350071-1.194014706995.4533991547
213.097342060021.460953544891.556475615261.301791407490.8215756691420.957198270206-0.0849729154115-1.00789896834-0.334742458907-0.02482314125910.3844607801160.3176138132950.559397741023-0.501651876367-0.4123803078070.580907947009-0.293539045044-0.07691714712962.08817452033-0.1213357401040.765193220132-84.656340948-25.513733866897.6227598384
222.400773353040.37828507530.6276873624091.552291212920.5822101876731.33673356328-0.2159053448520.1066990160830.258348159379-0.4481768997010.0964496235780.245764416066-0.271399886933-0.1618327927010.1615444925610.490191532433-0.2396296068190.001663864878381.70843413843-0.2017186378320.802036448166-82.5544719868-20.129700874994.5862167282
233.37066544116-2.21026953239-1.36827628882.622747928221.590117777661.76944051652-0.3803986997810.0701144072251-0.455666922811-0.178598947605-0.2403369845041.418716644070.495908766057-0.5552770794430.5967442006061.08741151422-0.4944940685-0.1200771927471.454661053520.03613715143150.822658886503-101.138760438-40.300133106572.7434126424
242.13769053666-1.30984782445-0.1977714280913.827586486241.50126263611.15225249673-0.397712713095-0.363956711651-0.1452058155660.3250992248930.556861755010.7128211977890.540327710953-0.445697469386-0.03543343791580.970162938031-0.534809233722-0.1002903930371.317155984990.06708722135160.896867712838-96.6845335734-41.484351742675.3920720682
253.56696870831-2.34264459539-0.4503237232474.754833002024.012866187784.41639424810.282663366374-0.067396075751-0.5241822571740.5077498422340.1206023200830.5608561396190.8409576739010.0281689886169-0.3260842775221.20066128879-0.5345496970890.01935333124441.36394796086-0.007688953619711.01341551463-96.0287616854-52.228666958170.2362243278
261.9011292799-1.98671359771-0.2769041089354.816223012980.6910389028520.217897812955-0.836932568533-0.0583673281215-0.5280851186571.196506953480.4603098614671.473069349251.19677323116-0.3144435493470.429517200081.21247511844-0.4589581952880.2253540705791.226864317320.1321734623030.982804577088-103.346525806-47.617457176678.206953415
273.68368492793-0.855539802559-0.5806620450543.87947785512.299129007337.52111148074-0.05668637989641.2398283463-0.00657784413781-1.658494810210.695518989097-1.34575446098-1.820661641850.420435472948-0.6671593215961.15470183416-0.5782289568370.3143368325671.66123692103-0.1783828090241.03664021307-66.271034208-24.643266787677.6607413925
281.09435992555-2.259621468530.5640768420745.895710920961.999729810838.33387932008-0.325006607515-0.8384535045760.3970480416430.2067883216660.212284217987-3.147154493330.09545566569262.24514345562-0.2467865747370.743742089883-0.367209342766-0.2455572367561.9884047239-0.1586148641311.77012552179-66.1655193001-32.10320687187.8425123507
292.011084457290.7589418299530.9394105315713.872555965154.488297579065.80593505560.265588199685-0.5739642420080.215115637941-0.5270508184380.651770497128-0.900354444871-0.4270082630840.582442763736-0.9155196463671.00330804536-0.5407413543480.04274789760411.69016846491-0.3247706541621.01345773104-68.3924290627-28.595011092478.549961189
306.97338047425-0.944162188768-0.6228180454842.025439251630.4639764047052.67550191195-0.435298718360.2320418992280.0723894444776-0.4317269747580.05827770825430.286040365052-0.611408858248-0.103418565440.3898376243211.04784816686-0.487952185593-0.07935285017781.26868560326-0.07265000869390.798729864364-95.0889968243-39.67882882659.6764600977
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 17 )AA1 - 171 - 17
22chain 'A' and (resid 18 through 51 )AA18 - 5118 - 51
33chain 'A' and (resid 52 through 133 )AA52 - 13352 - 133
44chain 'A' and (resid 134 through 191 )AA134 - 191134 - 186
55chain 'A' and (resid 192 through 229 )AA192 - 229187 - 224
66chain 'B' and (resid 1 through 17 )BB1 - 171 - 17
77chain 'B' and (resid 18 through 60 )BB18 - 6018 - 60
88chain 'B' and (resid 61 through 99 )BB61 - 9961 - 99
99chain 'B' and (resid 100 through 123 )BB100 - 123100 - 123
1010chain 'B' and (resid 124 through 152 )BB124 - 152124 - 152
1111chain 'B' and (resid 153 through 175 )BB153 - 175153 - 175
1212chain 'B' and (resid 176 through 189 )BB176 - 189176 - 189
1313chain 'B' and (resid 190 through 211 )BB190 - 211190 - 211
1414chain 'E' and (resid 334 through 353 )ED334 - 3531 - 20
1515chain 'E' and (resid 354 through 375 )ED354 - 37521 - 42
1616chain 'E' and (resid 376 through 459 )ED376 - 45943 - 126
1717chain 'E' and (resid 460 through 469 )ED460 - 469127 - 136
1818chain 'E' and (resid 470 through 479 )ED470 - 479137 - 146
1919chain 'E' and (resid 480 through 494 )ED480 - 494147 - 161
2020chain 'E' and (resid 495 through 516 )ED495 - 516162 - 183
2121chain 'H' and (resid 1 through 39 )HF1 - 391 - 39
2222chain 'H' and (resid 40 through 113 )HF40 - 11340 - 113
2323chain 'H' and (resid 114 through 139 )HF114 - 139114 - 136
2424chain 'H' and (resid 140 through 179 )HF140 - 179137 - 176
2525chain 'H' and (resid 180 through 197 )HF180 - 197177 - 194
2626chain 'H' and (resid 198 through 219 )HF198 - 219195 - 216
2727chain 'L' and (resid 3 through 38 )LG3 - 381 - 36
2828chain 'L' and (resid 39 through 61 )LG39 - 6137 - 59
2929chain 'L' and (resid 62 through 113 )LG62 - 11360 - 111
3030chain 'L' and (resid 114 through 214 )LG114 - 214112 - 212

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