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- PDB-7q0g: Crystal structure of the receptor binding domain of SARS-CoV-2 be... -

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Basic information

Entry
Database: PDB / ID: 7q0g
TitleCrystal structure of the receptor binding domain of SARS-CoV-2 beta variant spike glycoprotein in complex with Beta-49 and FI-3A Fabs
Components
  • Beta-49 Fab heavy chain
  • Beta-49 Fab light chain
  • FI-3A Fab heavy chain
  • FI-3A Fab light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 alpha variant / beta variant / gamma variant / delta variant / B.1.1.7 / B.1.351 / P.1 / B.1.617.2 / antibody / RBD / spike / neutralisation / VIRAL PROTEIN/IMMUNE SYSTEM
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 / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / 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
: / D(-)-TARTARIC ACID / Spike glycoprotein
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.82 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
CitationJournal: Cell Host Microbe / Year: 2022
Title: The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Authors: Chang Liu / Daming Zhou / Rungtiwa Nutalai / Helen M E Duyvesteyn / Aekkachai Tuekprakhon / Helen M Ginn / Wanwisa Dejnirattisai / Piyada Supasa / Alexander J Mentzer / Beibei Wang / James ...Authors: Chang Liu / Daming Zhou / Rungtiwa Nutalai / Helen M E Duyvesteyn / Aekkachai Tuekprakhon / Helen M Ginn / Wanwisa Dejnirattisai / Piyada Supasa / Alexander J Mentzer / Beibei Wang / James Brett Case / Yuguang Zhao / Donal T Skelly / Rita E Chen / Sile Ann Johnson / Thomas G Ritter / Chris Mason / Tariq Malik / Nigel Temperton / Neil G Paterson / Mark A Williams / David R Hall / Daniel K Clare / Andrew Howe / Philip J R Goulder / Elizabeth E Fry / Michael S Diamond / Juthathip Mongkolsapaya / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Alpha-B.1.1.7, Beta-B.1.351, Gamma-P.1, and Delta-B.1.617.2 variants of SARS-CoV-2 express multiple mutations in the spike protein (S). These may alter the antigenic structure of S, causing escape ...Alpha-B.1.1.7, Beta-B.1.351, Gamma-P.1, and Delta-B.1.617.2 variants of SARS-CoV-2 express multiple mutations in the spike protein (S). These may alter the antigenic structure of S, causing escape from natural or vaccine-induced immunity. Beta is particularly difficult to neutralize using serum induced by early pandemic SARS-CoV-2 strains and is most antigenically separated from Delta. To understand this, we generated 674 mAbs from Beta-infected individuals and performed a detailed structure-function analysis of the 27 most potent mAbs: one binding the spike N-terminal domain (NTD), the rest the receptor-binding domain (RBD). Two of these RBD-binding mAbs recognize a neutralizing epitope conserved between SARS-CoV-1 and -2, while 18 target mutated residues in Beta: K417N, E484K, and N501Y. There is a major response to N501Y, including a public IgVH4-39 sequence, with E484K and K417N also targeted. Recognition of these key residues underscores why serum from Beta cases poorly neutralizes early pandemic and Delta viruses.
History
DepositionOct 14, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 22, 2021Provider: repository / Type: Initial release
Revision 1.1Dec 29, 2021Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2Jan 26, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.year
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
E: Spike protein S1
H: FI-3A Fab heavy chain
L: FI-3A Fab light chain
B: Beta-49 Fab light chain
A: Beta-49 Fab heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)121,11650
Polymers117,5305
Non-polymers3,58645
Water5,711317
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: homology
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21590 Å2
ΔGint-179 kcal/mol
Surface area44650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)89.292, 106.538, 215.611
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 HLBA

#2: Antibody FI-3A Fab heavy chain


Mass: 23521.436 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody FI-3A Fab light chain


Mass: 23364.842 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 Beta-49 Fab light chain


Mass: 23566.121 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 Beta-49 Fab heavy chain


Mass: 23431.438 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

#1: Protein Spike protein S1


Mass: 23646.551 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: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 894.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/4,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3-4/a4-b1_a6-e1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE

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Non-polymers , 5 types, 361 molecules

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


Mass: 92.094 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Cl
#9: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: K
#10: Chemical ChemComp-TAR / D(-)-TARTARIC ACID / Tartaric acid


Mass: 150.087 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C4H6O6
#11: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 317 / Source method: isolated from a natural source / Formula: H2O

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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: 4.36 Å3/Da / Density % sol: 71.81 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.2 M Potassium sodium tartrate tetrahydrate, 0.1 M BIS-TRIS pH 6.5, 10% w/v Polyethylene glycol 10,000

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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: Oct 9, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 1.823→108 Å / Num. obs: 93868 / % possible obs: 94.9 % / Redundancy: 13.8 % / Biso Wilson estimate: 34.38 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.095 / Rpim(I) all: 0.027 / Net I/σ(I): 18.3
Reflection shellResolution: 1.823→2.049 Å / Mean I/σ(I) obs: 1.9 / Num. unique obs: 4694 / CC1/2: 0.711

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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: 7PQY

7pqy


Resolution: 1.82→107.81 Å / SU ML: 0.2006 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 34.4398
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2241 4708 5.02 %
Rwork0.1917 89133 -
obs0.1934 93841 51.21 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 46.63 Å2
Refinement stepCycle: LAST / Resolution: 1.82→107.81 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8068 0 196 317 8581
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00838409
X-RAY DIFFRACTIONf_angle_d0.9711417
X-RAY DIFFRACTIONf_chiral_restr0.05511290
X-RAY DIFFRACTIONf_plane_restr0.00711452
X-RAY DIFFRACTIONf_dihedral_angle_d13.19723009
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.82-1.840.250730.260661X-RAY DIFFRACTION1.07
1.84-1.870.3416140.3055191X-RAY DIFFRACTION3.41
1.87-1.890.373980.3009209X-RAY DIFFRACTION3.61
1.89-1.910.3914190.3048393X-RAY DIFFRACTION6.82
1.91-1.940.2989190.2702530X-RAY DIFFRACTION9.08
1.94-1.960.3296330.2827577X-RAY DIFFRACTION10.19
1.96-1.990.3064430.2514674X-RAY DIFFRACTION11.88
1.99-2.020.3093390.2681870X-RAY DIFFRACTION14.94
2.02-2.050.2632470.2591119X-RAY DIFFRACTION19.38
2.05-2.090.2684700.2711419X-RAY DIFFRACTION24.59
2.09-2.120.2756740.28261693X-RAY DIFFRACTION29.15
2.12-2.160.33711030.27461926X-RAY DIFFRACTION33.59
2.16-2.20.34751100.28592149X-RAY DIFFRACTION37.21
2.2-2.250.30311180.28662342X-RAY DIFFRACTION40.42
2.25-2.30.27041280.27432526X-RAY DIFFRACTION43.73
2.3-2.350.31521260.27272724X-RAY DIFFRACTION46.86
2.35-2.410.27991620.26592935X-RAY DIFFRACTION50.93
2.41-2.470.27661760.26733214X-RAY DIFFRACTION55.56
2.47-2.550.26391960.25613486X-RAY DIFFRACTION60.65
2.55-2.630.27692110.26383845X-RAY DIFFRACTION66.4
2.63-2.720.31222100.25484313X-RAY DIFFRACTION73.99
2.72-2.830.28122670.2464891X-RAY DIFFRACTION84.65
2.83-2.960.27923040.23685703X-RAY DIFFRACTION97.87
2.96-3.120.26673290.21225768X-RAY DIFFRACTION99.98
3.12-3.310.21823180.1885834X-RAY DIFFRACTION99.87
3.31-3.570.20963360.16485840X-RAY DIFFRACTION100
3.57-3.930.20853150.14955847X-RAY DIFFRACTION99.98
3.93-4.50.14493130.12595917X-RAY DIFFRACTION99.98
4.5-5.660.15253010.13955961X-RAY DIFFRACTION99.98
5.67-107.810.26553160.23086176X-RAY DIFFRACTION99.54
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)
16.60093675912-1.4936756332-4.288903384943.148177378921.703766980386.27968024704-0.0872983178873-0.233571083795-0.4256714587710.0890024759489-0.2194371931120.1383286396950.331615434536-0.5023347099840.2929781583240.267383978219-0.002813452319680.02369552459180.5802095826010.05225098713660.215486196641-25.6649124161-11.406576076689.1194270713
23.26043089003-0.128827273537-1.21951642433.38980699701-0.1807079299094.281860150760.230060838373-0.03943452759020.6001691078390.0124649650212-0.01278493917060.380995066623-0.666540446225-0.544888047041-0.05440852045280.3086318114730.08155196052460.04324773966030.59104887722-0.01012503342350.320821940639-25.2868193325-1.7205043347380.6510844639
33.029209162170.0779927565495-0.754666129032.988157552770.5816955651824.129912560070.079516928297-0.377779792202-0.02669016151760.237702552383-0.00301116551976-0.19364477419-0.08170805567240.137939987474-0.08682205665090.244046336792-0.05690322518820.01890111789230.4729119125520.05292669543020.198389416144-13.7671389562-7.2248160340279.4004752764
44.16402057957-0.463922487263-1.669891194571.62915977940.5847541394223.01689170404-0.09235456332880.128175588238-0.633589778993-0.261437854543-0.0720878139757-0.1861131888240.464074861429-0.4214060349860.1902974921590.3531277195880.009537943131120.07139153892320.394938023290.04345961491660.30115517368-11.9539024952-19.099986881368.2508393933
52.50456816927-1.06716807136-1.01050299272.66989426791.218522962163.011804389870.161488861089-0.4640925311080.07229000436030.0258837489435-0.0370738857315-0.4924903871520.0446091931060.216043667034-0.1013033692550.2933921180350.0002841371734860.02435371250190.4453840435350.1026129054990.257563463298-7.69242496793-9.1330690123877.5293448763
68.290543513938.139656071682.075526853077.994787756532.108988846712.092587623490.123037711411-0.1676976971730.6893904361530.0858318987495-0.4263463713661.076116870.0987517332796-0.6593574752280.5211835272971.03068682689-0.1641698030240.01238693984611.49699353045-0.1501407430831.01265873928-41.9624085615-9.4267047175984.0978613088
71.450337759560.08903917588820.04311025663523.25345270268-3.062006954086.98213789130.07894135598240.812907352093-0.0647560233874-0.264842633994-0.483167657185-0.4206994728130.8724307616030.732835589328-0.01899033834870.207155406509-0.0114265007825-0.03669043486810.536842178295-0.04151510168310.127164718955-1.62705494082-2.1656154756342.9103693928
82.75341845906-0.1406208618020.09098746409133.09216520499-1.486405315043.99584931316-0.1659358215970.161108845881-0.174695909325-0.0432716112253-0.064516012277-0.1235953197890.1219030694110.1637005322540.2385013189290.1705659657910.01931332335280.004433362224690.3162211259290.01596584903090.139124821384-4.15815519461-3.180614318354.4371430475
90.8396776993510.662022781922-1.275773128420.908120381875-1.340145167152.98472401480.01700268503240.276393149135-0.1091576539610.068417319679-0.05656586467890.1552070653450.2362868870270.1241120727080.02376121984690.1693521454270.0300832814387-0.03406661035490.4310841021350.02861574888220.171819713394-3.75579470975-0.28722020982549.006288626
102.840530944270.8171869927970.4783659529981.17729331908-0.3767694837092.681858834730.07903631270410.0765983006308-0.367743875563-0.08868445421310.0922556258459-0.2729104212560.06433620024430.105353027669-0.03425782633940.1426225575660.0079732047791-0.004163706587850.445020276085-0.02132249512430.32450008736620.88191590518.2754405861232.2755382312
112.734774315930.235881828967-1.067169015183.26041691661-1.113393801553.490149456660.03353234244770.94154926126-1.16225104988-0.2350965661120.27509845655-0.3630586533440.07780096765810.2888053094640.04217664137330.249745756414-0.0361928523556-0.002736819425890.59286825126-0.2023043486780.45164650629419.91396287361.8197913911325.7341754879
125.079650704142.64043559251-0.966436092481.57721414049-0.2086853670162.68473295532-0.08468226508590.121151282690.6667110076040.04402332186640.0589793455367-0.0318096133895-0.4917563796880.64291493845-0.02893271637370.300116267976-0.0927015680448-0.117945591670.5962160183330.05130605090020.26657562530314.92340320811.636901416565.0500756152
133.971829616910.8276317088181.307622457152.019370713460.05345985610573.196490427850.0690687697202-0.351475264302-0.06261936470290.271687592707-0.128137430071-0.006505755405210.06229898875910.5215643055260.09436079137120.2578179495040.00242205084937-0.03212667325720.5939187745280.04664572597960.15231274428610.55283303822.8547220632265.9144198016
146.165691966362.64694071325-5.47840504381.18027849436-2.303891999564.910639490840.0520944610524-0.915326436857-0.5326236293290.362610282326-0.452821169087-0.3467985267150.1166124556480.04149774055030.1490673835570.276787926607-0.07297647055-0.1180912515810.7631239442750.09467971154710.31453025734728.920972556812.168081811453.5994941845
154.459520681950.01910828657041.536988195912.28443918725-1.664798038974.34762713586-0.04366895193640.00892212742992-0.250610101093-0.1572160470640.132298192072-0.1713902919190.2511594114920.100740621725-0.1248024809050.175405712235-0.04846108075280.01706842853990.485877691618-0.02731697675450.18374921459424.212550552316.618328225832.829458911
164.4690942325-0.5430426365840.4788638354916.96378248244-5.325222467745.12340624482-0.132381016333-0.3317200651420.1009982466580.794945264758-0.0077050289481-0.0320937971384-0.53147037317-0.2922823186340.0373906168820.258857616465-0.04686233073340.04330354508280.497366393484-0.004360724303820.23137842198425.527528755829.94471917634.3895391593
173.740905859310.161512440530.9310284882073.22926373818-2.948884101774.712259043630.01649681890510.1468092596130.0369161847351-0.0551141510030.121927698886-0.0849092727310.02149138168190.0311014897329-0.1644646477280.171190408377-0.0002321274710430.006169514370080.429659777377-0.0568029892010.16361489219425.445052452521.048979816334.9066423636
186.564227883090.5138115209241.251819437112.663833039480.03231877574.93687235442-0.0120784488115-0.0185544890409-0.693882917273-0.2367128570110.2161897476220.0002324247482460.8387820948240.05219282054960.06298026474680.3995339945030.1090407039290.02803408118820.569799293934-0.1072471776310.27802942691-13.667163073-22.5675620433111.406467564
193.95742952738-0.78240440475-0.2755329733622.929966204280.965133303548.875659537740.02624898097840.302138577490.201581860514-0.3307921940960.145538148170.0225972977561-0.4391109226920.814653603483-0.179900324170.2497176970710.005761052509970.04941068537830.539811062867-0.04949471211220.198168075045-16.5305027564-10.138788026111.520044029
203.35101933361-1.42499191733-0.3279399795781.81523366191-0.9257421023345.348176694790.1228437307720.4827050094050.223284704718-0.262439591488-0.240540708116-0.06196204533650.2830686143770.710685018430.009056546978450.2321463834890.03275944257180.0132413229180.721205584844-0.09999611028460.263175517176-11.2333157841-13.6437520135104.306625109
210.657596082296-0.1716968507630.3224889888080.726036463289-0.4831341412133.54975225531-0.04092795778050.524166587245-0.0265576996247-0.1796512858630.0197605436871-0.09268218674990.3485042735390.6642702673230.1521724624410.2374094443660.0666936373460.04569039557840.597859547505-0.1102115484990.294687498512-12.2194964428-15.8983589266116.232238633
227.02485677646-2.21283296944-3.120228410352.7393499332-0.3066376777118.76652365068-0.409275643712-0.461198722896-0.5257776137960.1776617170670.1976503495820.05103361697080.679781644518-0.03752718366210.2547513683740.263987012704-0.004557958514060.06353319705450.443817480715-0.01249713221140.322943246125-12.8508204165-18.6035496156146.060194513
236.775227029471.38884091586-2.552521028973.84866594434-1.189084402533.498572287430.04106397518540.642792380168-0.8982046856630.330290043186-0.198216929844-0.0184115513020.461778363047-0.2715521249230.2412703711420.1736889797630.002041413552340.03649984469810.485347621338-0.1092620582680.373779832125-11.9538709537-18.9888416293137.857944617
244.826750975580.199376166196-0.08207624652543.53369811309-1.202016965446.57283098735-0.600229146877-0.833671081211-0.7680431364520.2032843911960.1497698224770.1472833563631.200006108890.01119337502450.3269448034980.4648618221180.07006103629860.151169448220.4481105325160.05563591182650.440573118694-14.0500286417-24.016618771150.620285896
251.07003982058-0.211662852507-0.8875594029640.6366187821361.251593346865.399274454270.06702708880250.1685011096560.229958382191-0.247683241659-0.05374144505060.059085050579-0.162014869544-0.474138827508-0.02001294827380.192236759135-0.002776594616880.0112884242920.564389380465-0.01067370722410.24725984128-32.8633719842-5.58004608653117.260476653
263.90906196316-4.11790668791-4.076535567797.348410055792.376379714755.47273279237-0.386815086707-1.18570537241-0.262896923280.8486084278870.333795697025-0.005434849023070.8728863154380.7703872283420.1642834041350.2621075543080.04990142217-0.1134707030110.688153383958-0.09904474832530.365164588557-6.93651864793-12.9598212412152.405205143
275.44204226866-1.58407354842-0.4417289398140.521620021418-0.06262119659381.68353431352-0.106371189585-0.1179631445170.6843888775410.1307993112150.00612235036985-0.273852713094-0.1508741136380.07828830340650.1894061241830.186751460753-0.00565925085468-0.03107714853940.436122615579-0.08601733139360.38890484323-11.4493749712-3.98395894923145.315006446
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'E' and (resid 333 through 364 )EA333 - 3641 - 32
22chain 'E' and (resid 365 through 421 )EA365 - 42133 - 89
33chain 'E' and (resid 422 through 459 )EA422 - 45990 - 127
44chain 'E' and (resid 460 through 479 )EA460 - 479128 - 147
55chain 'E' and (resid 480 through 516 )EA480 - 516148 - 184
66chain 'E' and (resid 517 through 528 )EA517 - 528185 - 196
77chain 'H' and (resid 1 through 17 )HK1 - 171 - 17
88chain 'H' and (resid 18 through 59 )HK18 - 5918 - 59
99chain 'H' and (resid 60 through 123 )HK60 - 12360 - 123
1010chain 'H' and (resid 124 through 192 )HK124 - 192124 - 192
1111chain 'H' and (resid 193 through 218 )HK193 - 218193 - 218
1212chain 'L' and (resid 1 through 18 )LQ1 - 181 - 18
1313chain 'L' and (resid 19 through 102 )LQ19 - 10219 - 102
1414chain 'L' and (resid 103 through 113 )LQ103 - 113103 - 113
1515chain 'L' and (resid 114 through 144 )LQ114 - 144114 - 144
1616chain 'L' and (resid 145 through 155 )LQ145 - 155145 - 155
1717chain 'L' and (resid 156 through 214 )LQ156 - 214156 - 214
1818chain 'B' and (resid 1 through 30 )BS1 - 301 - 30
1919chain 'B' and (resid 31 through 49 )BS31 - 4931 - 49
2020chain 'B' and (resid 50 through 76 )BS50 - 7650 - 76
2121chain 'B' and (resid 77 through 115 )BS77 - 11577 - 115
2222chain 'B' and (resid 116 through 152 )BS116 - 152116 - 152
2323chain 'B' and (resid 153 through 176 )BS153 - 176153 - 176
2424chain 'B' and (resid 177 through 216 )BS177 - 216177 - 216
2525chain 'A' and (resid 1 through 124 )AW1 - 1241 - 124
2626chain 'A' and (resid 125 through 139 )AW125 - 139125 - 139
2727chain 'A' and (resid 140 through 219 )AW140 - 219140 - 219

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