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- PDB-7nx8: Crystal structure of the K417T mutant receptor binding domain of ... -

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Basic information

Entry
Database: PDB / ID: 7nx8
TitleCrystal structure of the K417T mutant receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with COVOX-222 and EY6A Fabs
Components
  • (COVOX-222 Fab ...) x 2
  • EY6A Fab heavy chain
  • EY6A Fab light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / SARS-CoV-2 B.1.1.7 variant / B.1.351 variant / P.1 variant / antibody / receptor-binding-domain / spike / neutralisation / 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 / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...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 / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / 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 / 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 / membrane / identical protein binding / 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
CITRIC ACID / DI(HYDROXYETHYL)ETHER / Spike glycoprotein
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 Å
AuthorsZhou, D. / 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
Citation
Journal: Cell / Year: 2021
Title: Antibody evasion by the P.1 strain of SARS-CoV-2.
Authors: Dejnirattisai, W. / Zhou, D. / Supasa, P. / Liu, C. / Mentzer, A.J. / Ginn, H.M. / Zhao, Y. / Duyvesteyn, H.M.E. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Lopez-Camacho, C. / Slon-Campos, ...Authors: Dejnirattisai, W. / Zhou, D. / Supasa, P. / Liu, C. / Mentzer, A.J. / Ginn, H.M. / Zhao, Y. / Duyvesteyn, H.M.E. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Lopez-Camacho, C. / Slon-Campos, J. / Walter, T.S. / Skelly, D. / Costa Clemens, S.A. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Dold, C. / Levin, R. / Dong, T. / Pollard, A.J. / Knight, J.C. / Crook, D. / Lambe, T. / Clutterbuck, E. / Bibi, S. / Flaxman, A. / Bittaye, M. / Belij-Rammerstorfer, S. / Gilbert, S.C. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Hulswit, R.J.G. / Bowden, T.A. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Stuart, D.I. / Screaton, G.R.
#1: Journal: Biorxiv / Year: 2021
Title: Antibody evasion by the Brazilian P.1 strain of SARS-CoV-2
Authors: Dejnirattisai, W. / Zhou, D. / Supasa, P. / Liu, C. / Mentzer, A.J. / Ginn, H.M. / Zhao, Y. / Duyvesteyn, H.M. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Paesen, G.C. / Lopez-Camacho, C. / ...Authors: Dejnirattisai, W. / Zhou, D. / Supasa, P. / Liu, C. / Mentzer, A.J. / Ginn, H.M. / Zhao, Y. / Duyvesteyn, H.M. / Tuekprakhon, A. / Nutalai, R. / Wang, B. / Paesen, G.C. / Lopez-Camacho, C. / Slon-Campos, J. / Walter, T.S. / Skelly, D. / Clemens, S.A.C. / Naveca, F.G. / Nascimento, V. / Nascimento, F. / Dold, C. / Levin, R. / Dong, T. / Pollard, A.J. / Knight, J.C. / Crook, D. / Lambe, T. / Clutterbuck, E. / Bibi, S. / Flaxman, A. / Bittaye, M. / Belij-Rammerstorfer, S. / Gilbert, S. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Hulswit, R.J.G. / Bowden, T.A. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Stuart, D.I. / Screaton, G.R.
History
DepositionMar 17, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 7, 2021Provider: repository / Type: Initial release
Revision 1.1Apr 28, 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
Revision 1.2Jun 9, 2021Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3Jan 31, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model
Item: _citation.journal_id_ISSN / _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
H: EY6A Fab heavy chain
L: EY6A Fab light chain
E: Spike protein S1
A: COVOX-222 Fab heavy chain
B: COVOX-222 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,08933
Polymers117,5745
Non-polymers2,51528
Water5,747319
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16650 Å2
ΔGint-253 kcal/mol
Surface area44070 Å2
MethodPISA
Unit cell
Length a, b, c (Å)54.843, 122.727, 213.859
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Antibody , 4 types, 4 molecules HLAB

#1: Antibody EY6A Fab heavy chain


Mass: 24346.273 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 EY6A Fab light chain


Mass: 23315.855 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-222 Fab heavy chain


Mass: 23461.182 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-222 Fab light chain


Mass: 23327.857 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 Spike protein S1


Mass: 23122.814 Da / Num. of mol.: 1
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
#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.: 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 , 6 types, 346 molecules

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


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H10O3
#9: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: SO4
#10: Chemical ChemComp-CIT / CITRIC ACID / Citric acid


Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H8O7
#11: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Cl
#12: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 319 / 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: 3.06 Å3/Da / Density % sol: 59.81 %
Crystal growTemperature: 294 K / Method: vapor diffusion, sitting drop
Details: 0.15 M Lithium sulfate, 0.1 M Citric acid pH 3.5, 18% w/v PEG 6,000.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Feb 23, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 1.95→81 Å / Num. obs: 106251 / % possible obs: 100 % / Redundancy: 13.4 % / Biso Wilson estimate: 42.4 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.12 / Rpim(I) all: 0.034 / Net I/σ(I): 12
Reflection shellResolution: 1.95→1.98 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 5188 / CC1/2: 0.354

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Processing

Software
NameVersionClassification
GDA1.19_4092data collection
PHENIX1.19_4092refinement
GDA1.19_4092data collection
xia2data reduction
xia2data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7NX6

7nx6


Resolution: 1.95→80.62 Å / SU ML: 0.2956 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.9217
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2458 5255 4.96 %
Rwork0.2232 100792 -
obs0.2243 106047 99.88 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 75.18 Å2
Refinement stepCycle: LAST / Resolution: 1.95→80.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8003 0 140 319 8462
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00178323
X-RAY DIFFRACTIONf_angle_d0.477611319
X-RAY DIFFRACTIONf_chiral_restr0.04131248
X-RAY DIFFRACTIONf_plane_restr0.00461443
X-RAY DIFFRACTIONf_dihedral_angle_d11.29012950
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.95-1.970.39971730.38053211X-RAY DIFFRACTION97.19
1.97-20.37321790.35593252X-RAY DIFFRACTION99.97
2-2.020.31331590.33783343X-RAY DIFFRACTION99.83
2.02-2.050.31931820.32543358X-RAY DIFFRACTION99.89
2.05-2.070.31951710.31183278X-RAY DIFFRACTION100
2.07-2.10.33181840.30543331X-RAY DIFFRACTION99.97
2.1-2.130.35031710.29993315X-RAY DIFFRACTION100
2.13-2.160.32711630.29893344X-RAY DIFFRACTION99.94
2.16-2.20.32791880.31043366X-RAY DIFFRACTION100
2.2-2.230.33611650.29813289X-RAY DIFFRACTION100
2.23-2.270.33951650.27983347X-RAY DIFFRACTION99.97
2.27-2.310.28591640.26633332X-RAY DIFFRACTION100
2.31-2.360.28031770.25173346X-RAY DIFFRACTION100
2.36-2.40.26861600.24863356X-RAY DIFFRACTION100
2.4-2.460.28431940.23733312X-RAY DIFFRACTION100
2.46-2.510.27081750.23283345X-RAY DIFFRACTION100
2.51-2.580.25091770.23033336X-RAY DIFFRACTION99.94
2.58-2.650.25991820.24633330X-RAY DIFFRACTION100
2.65-2.720.28041660.25413378X-RAY DIFFRACTION99.97
2.72-2.810.29611520.25053363X-RAY DIFFRACTION100
2.81-2.910.26231840.23893359X-RAY DIFFRACTION100
2.91-3.030.2641770.22213373X-RAY DIFFRACTION100
3.03-3.170.23851640.21933383X-RAY DIFFRACTION100
3.17-3.330.23261770.21313376X-RAY DIFFRACTION100
3.33-3.540.22681770.20573402X-RAY DIFFRACTION100
3.54-3.820.24111800.19913383X-RAY DIFFRACTION100
3.82-4.20.16121670.17063457X-RAY DIFFRACTION100
4.2-4.810.18371990.15213396X-RAY DIFFRACTION100
4.81-6.060.221910.18423488X-RAY DIFFRACTION100
6.06-80.620.27211920.26653643X-RAY DIFFRACTION99.71
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)
15.81701238894-2.741254177030.8153473093771.520248347630.3721003032854.473105003560.562216882186-0.8684212754741.000590860341.41311786884-0.110727186452-1.96251865585-0.2831104099041.01161856811-0.6058949981151.74406646632-0.240107902319-0.4847178167361.03288321187-0.3296242663811.5187723184632.7971019408-13.83935813-10.143629808
27.26434958504-0.197969267361-1.984220696493.889353216482.296250965664.339220957710.3828855031-0.4866990643771.421245420241.364077722130.200803138946-2.02477197196-0.6301053088140.742556980221-0.4944460219371.21016779112-0.13293122653-0.2451260951460.594014668229-0.0796445472991.16839007328.3933411051-18.4154286069-15.4956645699
33.51722742377-0.332787762582-1.151274996414.524914305940.520962320525.610848281140.5924772849650.3001436346143.15301592118-1.055212238361.24921908334-0.68946220004-0.930891189379-0.418203221374-1.585388818741.42939742582-0.374265091720.008740633565961.008973387910.4608857672741.5399954457115.692158129914.6063655559-16.1332558874
42.81573786279-0.2324262070581.515210406187.4003322306-1.762823935113.598798203060.396148809496-0.4935390111041.866116151040.329844701867-0.5245941273650.0620366836672-1.262422347111.54531405765-0.2123991936791.88195703654-0.03710641125080.007376440120450.9958159864930.212212577761.5770164844516.09403994911.0994724174-12.2543549899
51.539025483320.0720054200464-0.3648220207457.798049408023.159135729254.84101837031-0.0166008144076-0.5454436428050.9714231545521.390660926310.335886511280.120125467692-0.0710547898279-0.392083740254-0.5679683344042.206094930980.1064260412460.280340119770.851085322232-0.0601314007551.5415884657710.333517640512.4826224234-7.69999482751
60.7157536811510.1125719366680.3594141743983.55262671637-3.727944316966.67768061008-0.098908025953-0.06193602311920.3321986868831.47125514567-1.690297360780.725668268448-0.0707156756556-0.02089375626781.571440552271.30938680677-0.04402498486250.2907513623171.02171074688-0.2103928274312.209150186819.879805909716.9235114943-7.87424365024
73.16092627571-1.60421897448-2.80462288661.667056114962.958962545325.215135838270.4055154283790.2804175533540.2827368449780.37869717846-0.3439125264390.701154321318-1.18340455869-0.786715653731-0.2381042389831.215103738020.09493993288030.3425707392240.4705659379740.01143813502870.6358995613353.23468621801-19.2883021534-11.1147968019
82.25087179981-1.32438346299-2.112040623713.835838933413.24317317273.629806331790.01431724625260.1108406504730.1023413189071.944437468140.4059071377810.57388149833-0.0955937511717-1.150448235890.4066925884781.353639633740.1367403681090.2924978382960.373508928584-0.07889339785310.4361925929439.62429660914-26.4106298733-12.4562835046
92.062766647750.129331906657-0.8875750293151.356807027180.6774918516540.7549088121970.00804977810985-0.3475682767190.5460278523311.191885231510.281538046920.382941360566-0.355580193801-0.066150259375-0.2405912590511.562964613430.1132036034590.2876175849180.5706659565070.002747975834430.6999805719848.40090282175-17.7386357397-6.78363389941
101.923731584441.03286825636-1.569353752963.731354073221.664360055573.02124426199-0.3259633576670.6492964302681.576980980430.387620918102-0.203554974992-0.0223980167929-0.2715836368640.1993930597340.254974605651.683989032850.08187837161410.1234732658210.8638869387360.6941767453542.153358659896.9421468769816.9890546504-18.1586316258
118.86271718795-0.7373878307021.650897214821.402104635211.675877062312.70098792535-0.8569122156220.95977325940.06377225215780.5137349677270.2262380249450.3528432418120.421791655801-0.4743910679130.8710576827021.41589341732-0.0930047767376-0.008177431444471.159848040990.1241523310851.01661277183-3.440438615453.85825759318-18.6443538909
125.697949670211.23962837496-0.4647379805540.5552572436930.6997010972012.30115623876-1.462479626671.054242134341.060745910851.234500269410.2969605215510.1774974150710.38997450022-0.2857366079161.203681189221.618950653190.0713287331525-0.1847356720731.046104499850.3662455111661.217286993380.9117055230388.59591096436-26.1811245336
139.324614819090.263349864628-0.3564267392654.7312875934-4.76750223254.52242594481-0.226085439642-0.1527784611021.623731192790.3470978492720.308644879984-0.236772956031-0.475185392062-0.453647243735-0.07170506280421.48058629890.1803634273540.2015358971930.6654116246830.100625203761.228213918333.8726329774.58416914505-11.2812797496
144.50615149378-0.5776298558364.916113094050.517103195943-0.3441565354445.5416675072-1.003450358192.229684574931.40805944790.04385861311861.440353499770.976511027846-1.03137715739-0.729130368966-0.4548797329561.89794880543-0.01101732108140.2043050795762.041543328020.9931969178052.08978103697-0.78835896383816.9175189698-26.2461747404
150.2308651357190.505210685474-0.1820792361221.72810312566-2.765663061977.69871213333-0.3371403923450.781998555911.32595875085-1.268494353260.4158732791970.6018888926170.593803877896-0.80738864171-0.6259751866621.596010894120.3155860568320.18991546971.284633324020.6094235502522.38858688675-8.1957269614213.3328414521-17.6065316899
162.24137732677-0.3231472342941.759917274510.705746833314-1.32864937236.403134333170.161534379875-0.05471850822030.0388538378911.03081324648-0.31086699127-1.21543043190.65701769730.9285847572210.1883807028260.7682599025120.0952401471949-0.372521606180.5640052936850.007791272077380.71362556022333.2753472346-47.5531833344-28.5655119752
171.19943666446-1.513659486721.046799152762.07980560566-1.970397469892.987457401770.0272622095831-0.5276795532440.5624306922951.777340520320.02546572763-1.80050747735-0.8312329904431.894481945360.4598601435611.09254534187-0.25471864036-0.4618857029911.018911942780.04109647366161.0357693344936.096524017-34.784534892-24.2519021081
181.68738317848-0.4599228365410.6763591428953.512256186230.07563257016072.443544275370.0866844756551-0.2909223774350.06251214455621.00820785984-0.121222884208-0.303354319402-0.1693873148840.2181467483190.0520554265610.481837892556-0.0612767146144-0.1060391096150.3359194772650.01321858091120.32420131391323.7600978743-38.7157906565-28.7263709824
191.790674949250.3023816531790.6775855376872.8447864517-0.3395561546252.118293116330.07910089084460.29487927743-0.0944448176739-0.1715559216530.0105159583202-0.05037082739210.2662401879070.192590085105-0.07619487314350.2867526365940.0253706470422-0.03175391387070.316906520128-0.03028819168550.31850723908618.0017831267-45.263039547-47.0442151053
201.64510957754-0.9143927198740.05541913805374.31723081805-1.597919513941.78831488248-0.162671453313-0.4798016305190.1737922393681.96152385479-0.429048042689-1.01666774868-0.415615274775-0.01816270814570.2600074998091.01558589819-0.148602964488-0.2721794733480.553313213727-0.05245174794690.36454636324427.5538051927-45.2775882498-21.3438003353
218.4829741905-6.60883362491-3.890839517766.782070070511.330473572374.499882955160.06083516117050.2357142561-1.00484562821-0.446108639723-0.3566100448491.43663797545-0.198036770488-0.5927085183580.3916547908350.119929987911-0.017662925613-0.02583496314860.4257808978370.08937487625530.398438671453-9.81377707494-29.416295496-50.683625142
222.43353194043-2.196481107871.240363133472.52816517044-0.8989870980580.606384857519-0.002737080771010.00304935204258-0.1801635056870.0741699545910.04993297407060.169664798931-0.0296526364436-0.149738931679-0.06472959471880.248330525383-0.004809293233110.02450645398750.3443969001090.01161909799240.323742754537-1.68282999438-30.3721453911-47.9375009251
232.96956102093-0.0820971503983-0.4829653733043.3517921381-0.07292470529542.7924432105-0.1062637216730.138680607905-0.318318135637-0.32025641179-0.0347958308890.2752661551040.2065193005060.01937900004850.1195862850020.2699428833480.0154313936424-0.03671098149420.26059280221-0.009528261566240.364545881882-19.5697364021-20.4315428965-71.4092094991
245.729296275510.9853568344883.185402737724.76320140813.117301641013.09061290796-0.0179009932240.4290035455920.660658097035-0.0253038920995-0.3146364834870.0568404060128-0.1519686522340.4002586061970.3444422121730.1980872754490.04126733744480.03645175807370.3204962169480.1083195097420.36347209555715.645877853-19.1444653099-66.0525803385
257.40009631286-2.531060756241.624640821614.23534686392-0.6836675533764.73923456357-0.009360372508360.4971195000440.8011313190820.228311999291-0.230026451262-0.391372994043-0.1232636123060.836806084770.2935636074380.246271564203-0.02557294290240.01537322571540.406687949910.07390211256970.44217603867922.3352190255-22.4669534131-58.3752011081
266.0102757477-2.285816575310.4703989752612.67986091822-0.8021436469933.560059976450.2549190034780.670022005486-0.196833046629-0.335228355497-0.306825570646-0.06366141031480.2890137352130.1029640520030.03727810842830.2755240009230.04620017908790.01267625103520.3308735803250.01917367538810.24288052742213.989955066-30.5579590231-64.1183624604
271.3114863217-0.7550479808871.586246049682.45735016394-2.503263752115.754022232940.2018657314560.103141496333-0.0260006899486-0.0745837219869-0.1833072011140.0123142534671-0.0424779355735-0.0504759105733-0.03864297323250.244203632770.05360747561080.04128575744440.377537847376-0.004946578440650.34331580577711.0224106257-25.9240214381-61.9006451417
282.64801843646-1.827627136310.7452242378052.16677507718-0.7408869905791.907390245960.09821462426780.463596183719-0.104293486009-0.214016791895-0.1575229788010.128833935643-0.0008703606958990.0493050568110.08368556708190.3130908651220.00603451720589-0.01625058236360.230561599805-0.004957887706210.27853765124-12.7224229993-11.9027991616-75.2576604003
294.81723095596-6.12090116772-3.111581792568.007762541733.482230096572.219306084650.3066696703260.4021164330080.481976769139-0.557818165935-0.326924214399-0.407264997939-0.2902850438690.280880038771-0.0223379583470.409472243684-0.0181836663315-0.01935965424290.4376416151490.1188132260650.399008484751-7.43015971698-4.60000147752-78.1125868545
303.97681104074-4.255162188640.2307567808628.46302478945-2.419445429724.48503068381-0.07856688363570.4069768037330.446687336297-0.113514024402-0.285240775623-0.520647311902-0.7106592266210.07032400175220.3397570379290.397216775843-0.0537394049134-0.09396983269690.258871807398-0.0002199269769950.253101710808-15.48895141210.147954309345-72.7282012199
316.1674308299-2.93051435634-0.8935040544644.119673194350.4709735856962.262882125290.1152613480830.1128620948730.244895930489-0.200980607895-0.1210473753470.0855887981574-0.2165525168070.0691668473046-0.02079238809960.3318510970330.000627829073426-0.02605693770410.2862707426620.0258755624250.257660670761-15.4392427214-6.86235477156-75.8787130344
323.0765939657-2.64250714687-2.606776241255.09540127263-0.4396697778865.003769594330.576537301741.35358440409-0.325072657697-0.678879702494-0.481384396609-0.00764467532441-0.197749243195-0.3895075737310.06073840897060.5548606762520.0223432871995-0.1103677878990.3633962142490.04199188249360.340745615622-16.915755788-3.14568392367-85.31619328
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'H' and (resid 1 through 33 )HA1 - 331 - 33
22chain 'H' and (resid 34 through 119 )HA34 - 11934 - 119
33chain 'H' and (resid 120 through 143 )HA120 - 143120 - 137
44chain 'H' and (resid 144 through 162 )HA144 - 162138 - 156
55chain 'H' and (resid 163 through 201 )HA163 - 201157 - 195
66chain 'H' and (resid 202 through 221 )HA202 - 221196 - 215
77chain 'L' and (resid 1 through 18 )LB1 - 181 - 18
88chain 'L' and (resid 19 through 38 )LB19 - 3819 - 38
99chain 'L' and (resid 39 through 119 )LB39 - 11939 - 119
1010chain 'L' and (resid 120 through 140 )LB120 - 140120 - 140
1111chain 'L' and (resid 141 through 151 )LB141 - 151141 - 151
1212chain 'L' and (resid 152 through 164 )LB152 - 164152 - 164
1313chain 'L' and (resid 165 through 183 )LB165 - 183165 - 183
1414chain 'L' and (resid 184 through 199 )LB184 - 199184 - 199
1515chain 'L' and (resid 200 through 212 )LB200 - 212200 - 212
1616chain 'E' and (resid 334 through 364 )EC334 - 3641 - 31
1717chain 'E' and (resid 365 through 375 )EC365 - 37532 - 42
1818chain 'E' and (resid 376 through 442 )EC376 - 44243 - 109
1919chain 'E' and (resid 443 through 506 )EC443 - 506110 - 173
2020chain 'E' and (resid 507 through 527 )EC507 - 527174 - 194
2121chain 'A' and (resid 1 through 17 )AH1 - 171 - 17
2222chain 'A' and (resid 18 through 125 )AH18 - 12518 - 125
2323chain 'A' and (resid 126 through 220 )AH126 - 220126 - 215
2424chain 'B' and (resid 1 through 18 )BL1 - 181 - 18
2525chain 'B' and (resid 19 through 30 )BL19 - 3019 - 30
2626chain 'B' and (resid 31 through 76 )BL31 - 7631 - 76
2727chain 'B' and (resid 77 through 98 )BL77 - 9877 - 98
2828chain 'B' and (resid 99 through 137 )BL99 - 13799 - 137
2929chain 'B' and (resid 138 through 150 )BL138 - 150138 - 150
3030chain 'B' and (resid 151 through 163 )BL151 - 163151 - 163
3131chain 'B' and (resid 164 through 198 )BL164 - 198164 - 198
3232chain 'B' and (resid 199 through 213 )BL199 - 213199 - 213

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