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- PDB-7nx7: Crystal structure of the K417N mutant receptor binding domain of ... -

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Basic information

Entry
Database: PDB / ID: 7nx7
TitleCrystal structure of the K417N 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 / 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
CITRIC ACID / Spike glycoprotein
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 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)119,56124
Polymers117,5875
Non-polymers1,97419
Water4,720262
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14320 Å2
ΔGint-199 kcal/mol
Surface area44720 Å2
MethodPISA
Unit cell
Length a, b, c (Å)54.706, 122.364, 213.734
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: 23135.812 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
#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
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 , 5 types, 280 molecules

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


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: SO4
#9: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#10: Chemical ChemComp-CIT / CITRIC ACID


Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H8O7
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 262 / 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: 3.15 Å3/Da / Density % sol: 60.91 %
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: 2.3→81 Å / Num. obs: 65096 / % possible obs: 100 % / Redundancy: 39.6 % / Biso Wilson estimate: 51.73 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.245 / Rpim(I) all: 0.039 / Net I/σ(I): 7.7
Reflection shellResolution: 2.3→2.34 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 3175 / CC1/2: 0.664

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Processing

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

7nx6


Resolution: 2.3→80.49 Å / SU ML: 0.3552 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.6921
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.239 3233 4.97 %
Rwork0.2075 61752 -
obs0.2091 64985 99.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 86.54 Å2
Refinement stepCycle: LAST / Resolution: 2.3→80.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7997 0 111 262 8370
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00318292
X-RAY DIFFRACTIONf_angle_d0.576911290
X-RAY DIFFRACTIONf_chiral_restr0.04331245
X-RAY DIFFRACTIONf_plane_restr0.00541442
X-RAY DIFFRACTIONf_dihedral_angle_d11.73092933
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.330.38031280.34092613X-RAY DIFFRACTION99.49
2.33-2.370.37481310.33472670X-RAY DIFFRACTION99.96
2.37-2.410.36231360.3212670X-RAY DIFFRACTION99.96
2.41-2.450.34711490.31132622X-RAY DIFFRACTION99.96
2.45-2.490.3031530.30122650X-RAY DIFFRACTION99.96
2.49-2.540.36531390.2862615X-RAY DIFFRACTION99.89
2.54-2.590.30711630.27072645X-RAY DIFFRACTION99.89
2.59-2.650.32291340.25912633X-RAY DIFFRACTION100
2.65-2.710.2871350.24782675X-RAY DIFFRACTION100
2.71-2.780.27941440.24042664X-RAY DIFFRACTION99.89
2.78-2.850.29411340.23752671X-RAY DIFFRACTION100
2.85-2.940.25831440.22842635X-RAY DIFFRACTION99.96
2.94-3.030.25141310.22142707X-RAY DIFFRACTION100
3.03-3.140.24851490.21852640X-RAY DIFFRACTION100
3.14-3.270.24361420.21342667X-RAY DIFFRACTION100
3.27-3.420.26291420.21572717X-RAY DIFFRACTION100
3.42-3.60.22011430.20542662X-RAY DIFFRACTION100
3.6-3.820.26431360.1952710X-RAY DIFFRACTION100
3.82-4.120.19691390.17562703X-RAY DIFFRACTION100
4.12-4.530.17061480.15662717X-RAY DIFFRACTION100
4.53-5.190.16611420.15452738X-RAY DIFFRACTION100
5.19-6.530.22661440.18992769X-RAY DIFFRACTION100
6.53-80.490.24561270.20662959X-RAY DIFFRACTION99.74
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)
16.12775259872-0.0946090119664-2.688971007577.762937897670.8795967549135.177599527591.59774389024-1.020369555981.741526299420.570548936113-0.0557038035085-1.26334586718-0.6241205106631.72734220427-1.455033100791.47390371532-0.2990684269230.1004937796541.20382255977-0.4394875049581.5692402251330.3397147601-14.0068573511-11.9617558655
26.038358472760.80654299153-2.761428677177.763368129443.657100173694.231012379060.873350596231-0.7264729016531.261240226620.8109427609950.398036765143-1.62628994107-0.8069497150271.5742862181-0.8916843797461.06066827907-0.195012519413-0.03619706002430.830486312021-0.1508022190241.1424635362229.476468493-18.9945376162-15.3623502534
30.7686075414661.752481043260.4215693401424.975486641020.9217618811160.7164006452280.14484966808-0.4548882488571.94160875659-1.590256656950.807886327368-0.926382209141-0.3460792822840.180355696749-0.5189234834241.528430812590.1870123835590.1751835167041.382347318690.1670038405281.7303685210815.629676520614.8406757064-15.9664095582
45.123760058820.475254611432-0.9336195251790.727197314128-0.3322017073672.25279420164-0.107946425267-0.818426265991.92506322130.05356327580380.289390969463-0.357425147161-0.8077497072840.668818207211-0.2210764388941.812981271860.04215938215130.232704666890.92748891160.09485884896811.7683347689914.221915821413.7584271094-8.90343228684
54.26525713791-4.05975743591-0.1846928863549.131563533346.484221335877.459260449681.196792833750.3627003081060.500188080492-0.0778288610338-0.3293930240440.57712686806-1.71581735353-0.894587812595-0.3093172835851.128066216720.04422626532390.3144720715040.4964747723470.0614579470120.7964075689333.42277336014-19.1408300008-11.0082756253
64.77928815566-1.61149138921-2.713951997531.783212449363.209025800965.646023017830.120668711791-0.5460730420790.3593007989850.8215016283410.1592502417280.158612393609-0.409027441475-0.22999737556-0.3326773879581.291462542670.01891892264290.1680274453570.5652553415060.008554319054350.5877260184811.0181452398-23.7274570245-7.99533846229
72.39680424232-2.684855433140.4753423352653.02219961292-0.4871015667550.134833510434-0.3034983303090.6544317610820.7817023839490.1588338495750.7536087196051.54321353962-0.517317541043-0.634311975394-0.1820978930611.620809583240.3108111806020.4098724590990.8781957186220.1781358627561.43948969715-3.15181257224-4.63968201998-5.1048701713
80.9811899650050.2992210634170.2637112432634.79399042515-3.134138474448.10226037134-1.12379010784-0.3473633363531.50459777068-0.4781015956540.73976130391.87189688037-0.315051093031.412188444090.4819041906221.87938584313-0.01162645874880.2988358287681.052892705790.3698782975542.289064006516.8498629913820.4387977258-18.6920579447
94.38335678789-0.2542149354231.138938440832.94917019021.666851295771.43507617489-0.6417138997840.9886556772780.753623427247-0.1524037646090.2112308423560.5176476066060.385016497886-1.319980067460.1677861445281.73712296371-0.04598071078190.2342853960751.271403167830.3459574481761.49866566464-1.436558610318.07496495458-19.4648209744
109.62395453072-2.891481576362.18188686782.45985211191-2.737960163323.12662684186-0.879629441974-1.066655513590.5249174287260.435459153542-0.0917935493531-0.853861997706-0.8368235852291.018535623470.9777762358251.76090672980.06045325618610.2139008467120.949216911797-0.02242524186931.120898235693.829294726522.0893076135-11.2059118787
116.97834856939-1.052262251554.254626610741.935860978441.138901024444.37349330853-1.310675349562.255471069940.9054506680460.6672953343741.831246566041.46921900178-0.873472612156-0.7817672145-0.64747345211.981495770870.05906861705890.01827501115241.58096987080.7744575093081.883058493191.8294118017116.1149886942-24.6906946456
125.878611724545.08638920798-3.054784550547.40972850942-4.684703356474.19729070790.248698664456-0.7225434068190.548459982413-1.30030291517-0.09680780017220.4191798177860.0526065088376-0.597090459914-0.357678588481.649418345020.1319676827810.3311776166281.468144564820.42968247192.10961139371-7.7153998421914.3360760546-17.2554204088
132.79859436170.477439378342-0.301218989332.26822695305-1.480008473456.83687270598-0.00596094560464-0.315965477940.363473642281.07682663999-0.401653996613-1.187380035910.2003474489141.465714963940.2494359945290.6918559573280.0457204407346-0.3608322090630.702701663208-0.0365702742910.83508822336134.065713991-44.1661173188-27.5044422657
142.25814080770.678724967420.9774660894253.513775375560.6909026388843.097972972310.100579394281-0.0903090991214-0.006751436745970.510509430397-0.0048003877715-0.2600245407420.1988214479650.215911263783-0.07377503027670.3933340990550.0091299808547-0.05720018320410.363115724229-0.007863779990570.4043358668421.3154257295-41.8205630438-34.5700216574
152.440528289740.09838114675251.870164292473.018777723230.04452861895873.632357337740.186662520427-0.01197909386390.1037988036070.464490190771-0.142201844151-0.1287777534690.2877543212250.171433708939-0.06135312676960.3338255954670.0395060080791-0.01695531360470.426425912507-0.05457400970490.50523380738822.6800375714-43.3798282679-38.8383308417
167.55657246397-6.13261959358-3.073611520165.205664854022.126497506873.74785448127-0.115781411996-0.0392832194902-1.07015903564-0.354935290564-0.211829185391.92546583506-0.233932952863-0.688861120680.5046622362410.339343020864-0.0284912143932-0.009054821999480.6464828749190.09981990938460.594443352753-9.83858847295-29.5167149228-50.7725150573
179.54158136575-5.568867418193.37048713658.25438307576-1.127321997511.289011428280.3039244043040.0841179367467-1.11060602504-0.361308527348-0.08805626704291.020766224260.179847405452-0.415067355893-0.3766004308220.297348326737-0.00114287389443-0.019912760390.4576289417970.001451137702060.474541270991-3.15157614257-39.3010292964-48.9429523399
183.71986439519-1.995418654411.232974430872.98161531337-1.03521444092.56067697604-0.0274881798562-0.1159866369970.1308659114730.05645470978210.0278557078328-0.11045969596-0.113526568557-0.222090493166-0.009386335341230.2846023976140.0167994372315-0.001810489566910.4626999567730.01431097196920.4526383770913.0999085278-29.2544869666-46.9575823698
193.78165281891-2.230215767480.9981665101968.656592074371.051697886153.592518687230.0214046651154-0.298733834386-0.5715270986430.511577157523-0.150401886340.5395889882670.197742926474-0.3636564834250.08124409961110.30721747431-0.003903520224640.04958337419920.509139585630.04095240157530.476393768288-3.70117754463-32.8609031008-42.4181525067
205.41845591255-4.48290527766-0.9305122437985.187489003132.816559702763.299888366660.09079074454630.1085977846390.0981680206452-0.0215263311613-0.186626444392-0.207243825923-0.292623402293-0.2865277518850.04173395228840.30379895995-0.000486282008517-0.01625472937350.5773853461820.06720446774320.462134173083-3.34228008776-24.2688370329-48.4724737783
212.79471662811-3.368973768383.087635626336.08290849094-2.116341007574.894972726440.243497908336-0.2181436529210.21460249427-0.272484425506-0.2551109351360.1112932223170.6110535799790.208935077381-0.04853974222410.3210457746710.0150950211693-0.01888903180030.4710842767620.02113511967230.4181101088216.73336378723-34.948134758-54.4791226693
223.56255884744-1.252286161882.167538837051.86213408668-0.1712277286664.11848672509-0.144213587624-0.697116843760.6911502481370.1761755523530.1142295608060.179641353491-0.167355873741-0.626295911623-0.2760072990560.3549418616770.002042617615040.05553673739790.4559703756090.04665964319840.60948724196-16.0646985614-18.061022647-51.8970640587
234.55639700697-0.8504362187740.07297789033284.874423326673.180950239895.840389771140.07473712856340.553472553687-0.162157221517-0.074845457851-0.230372836846-0.1102272808610.623153346377-0.0888506040123-0.06606112115820.3353906877880.0139944913983-0.08586198142510.466509232001-0.006869011368980.621885041447-21.8945046576-16.2162497444-73.4518679045
244.34475774871-2.47702259889-1.624070541814.771231267353.61947726113.11800474825-0.169591395961-0.251687225499-0.444822562120.039821290237-0.2714973899870.5066624165860.38993157296-0.3684971367081.014429927830.338372262925-0.01438555563640.01190315221760.395629363749-0.005989562817710.547691505385-16.7306674056-23.6304998693-65.7754331788
253.8596629045-0.498109602328-1.557123097955.798528531044.178220715267.84933001753-0.2212825433980.112170329453-0.20104764769-0.330212226223-0.2099490000030.465528527693-0.1176262709730.1663352713940.436899751470.270169071130.0260523616441-0.04147940946470.3738227281750.01713344863030.444772476416-15.5835046122-17.8157385948-72.6502151073
264.132792442070.6713635556761.860057652235.416358975012.147308329428.946430687810.1591759946290.113056513161-0.726325613473-0.4102730616890.2223688216640.4534884367140.1398923758580.0921788834178-0.3420031366880.3452611563080.0449392896918-0.04455564080410.409417509142-0.02417464922320.656362058178-23.8593888636-25.1303620046-71.0382950742
277.343165252091.397783992334.577596342713.966410639593.775473815378.50495560479-0.3135590876250.5686325595491.11424267606-0.36874436028-0.172206263131-0.220929310897-0.5655474988210.454680730023-0.347615223420.30786062309-0.001787416339310.1114760904280.4222184440430.08562966898820.64292183157415.514512083-19.1108461286-66.222610223
287.36457747638-1.177783910632.058616860182.20417266937-1.255448486556.08520615270.1949776690910.485383346603-0.0965878237094-0.267886689983-0.164239661126-0.03904153920.1502068931280.334230526626-0.01785780395810.3193769028450.04919931968990.04663866694190.414168969126-0.006087083064690.42882136549715.4865986031-29.0140563616-63.0843462639
292.66561631566-1.542627627221.459027406191.40515517353-1.249501428331.082084197950.1072677337880.368754089680.0302819625614-0.155574278329-0.186208332287-0.006066333161270.09271730993510.2090748804110.1208131976680.3739940545340.0286364960079-0.01904524468340.468042629427-0.04875600068410.43928718824-3.23257056329-17.4706018285-70.3456826717
305.52740488644-4.94571811846-2.348395780766.075325192951.111095030553.091991238720.1522157999360.04192613782490.00246624060831-0.244227010199-0.167528282518-0.109021966883-0.3165806082640.5852250775870.1113178181060.448710655026-0.0572374243087-0.0729017366430.48757348909-0.007092054604160.487648184922-9.06315674409-6.24590249255-75.5131889209
317.51293971733-2.95343491517-3.599075665985.769391696620.892426585984.484040906890.41955921345-0.11591091540.668969369722-0.467450649096-0.1080034578090.0359554962457-0.127622535994-0.284092892620.004357948311040.4851451187650.0231240875883-0.04469039961680.4420920106350.02474900014740.408093108515-21.8328258504-3.99037690298-72.3440628293
325.16059667749-4.55448260524-4.502394918478.430218884530.6587049209336.285824597940.3512027127570.8512946484520.730443528759-0.645973359073-0.2871310832520.002909100021-0.115917295701-0.464922883029-0.07501797416460.5208827930960.000357516009765-0.09626689353890.4613522455590.05955750816850.356927277328-17.2941461451-2.04176601259-83.4562594461
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'H' and (resid 2 through 44 )HA2 - 441 - 43
22chain 'H' and (resid 45 through 119 )HA45 - 11944 - 118
33chain 'H' and (resid 120 through 143 )HA120 - 143119 - 136
44chain 'H' and (resid 144 through 221 )HA144 - 221137 - 214
55chain 'L' and (resid 1 through 18 )LB1 - 181 - 18
66chain 'L' and (resid 19 through 103 )LB19 - 10319 - 103
77chain 'L' and (resid 104 through 114 )LB104 - 114104 - 114
88chain 'L' and (resid 115 through 129 )LB115 - 129115 - 129
99chain 'L' and (resid 130 through 156 )LB130 - 156130 - 156
1010chain 'L' and (resid 157 through 174 )LB157 - 174157 - 174
1111chain 'L' and (resid 175 through 198 )LB175 - 198175 - 198
1212chain 'L' and (resid 199 through 214 )LB199 - 214199 - 214
1313chain 'E' and (resid 334 through 375 )EC334 - 3751 - 42
1414chain 'E' and (resid 376 through 479 )EC376 - 47943 - 146
1515chain 'E' and (resid 480 through 526 )EC480 - 526147 - 193
1616chain 'A' and (resid 1 through 17 )AF1 - 171 - 17
1717chain 'A' and (resid 18 through 33 )AF18 - 3318 - 33
1818chain 'A' and (resid 34 through 59 )AF34 - 5934 - 59
1919chain 'A' and (resid 60 through 82 )AF60 - 8260 - 82
2020chain 'A' and (resid 83 through 97 )AF83 - 9783 - 97
2121chain 'A' and (resid 98 through 112 )AF98 - 11298 - 112
2222chain 'A' and (resid 113 through 125 )AF113 - 125113 - 125
2323chain 'A' and (resid 126 through 151 )AF126 - 151126 - 145
2424chain 'A' and (resid 152 through 163 )AF152 - 163146 - 157
2525chain 'A' and (resid 164 through 195 )AF164 - 195158 - 189
2626chain 'A' and (resid 196 through 220 )AF196 - 220190 - 214
2727chain 'B' and (resid 1 through 18 )BH1 - 181 - 18
2828chain 'B' and (resid 19 through 76 )BH19 - 7619 - 76
2929chain 'B' and (resid 77 through 139 )BH77 - 13977 - 139
3030chain 'B' and (resid 140 through 172 )BH140 - 172140 - 172
3131chain 'B' and (resid 173 through 188 )BH173 - 188173 - 188
3232chain 'B' and (resid 189 through 213 )BH189 - 213189 - 213

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