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- PDB-7ps4: Crystal structure of the receptor binding domain of SARS-CoV-2 be... -

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Basic information

Entry
Database: PDB / ID: 7ps4
TitleCrystal structure of the receptor binding domain of SARS-CoV-2 beta variant spike glycoprotein in complex with Beta-38
Components
  • Beta-38 Fab heavy chain
  • Beta-38 Fab light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-COV-2 B.1.1.7 (Alpha) VARIANT / B.1.351 (Beta) VARIANT / P.1 (Gamma) VARIANT / B.1.617.2 (Delta) VARIANT / ANTIBODY / RECEPTOR-BINDING-DOMAIN / SPIKE / NEUTRALISATION / VIRAL PROTEIN/IMMUNE SYSTEM / 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 / 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
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.94 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, 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 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
DepositionSep 22, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 15, 2021Provider: repository / Type: Initial release
Revision 1.1Dec 22, 2021Group: Database references / Source and taxonomy / Structure summary
Category: entity / entity_src_gen ...entity / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity_src_gen.gene_src_common_name ..._entity.pdbx_description / _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_gene_src_gene / _struct_ref.db_code / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_db_accession
Revision 1.2Dec 29, 2021Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3Jan 26, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.year
Revision 1.4Jan 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: Beta-38 Fab heavy chain
L: Beta-38 Fab light chain
A: Spike protein S1
B: Beta-38 Fab heavy chain
C: Beta-38 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)142,82610
Polymers141,9066
Non-polymers9204
Water8,467470
1
E: Spike protein S1
H: Beta-38 Fab heavy chain
L: Beta-38 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,4135
Polymers70,9533
Non-polymers4602
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Spike protein S1
B: Beta-38 Fab heavy chain
C: Beta-38 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,4135
Polymers70,9533
Non-polymers4602
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)55.071, 118.487, 109.268
Angle α, β, γ (deg.)90.000, 93.466, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 333 through 365 or resid 367...
d_2ens_1(chain "E" and (resid 333 through 365 or resid 367...
d_1ens_2(chain "B" and (resid 1 through 108 or resid 110...
d_2ens_2(chain "H" and (resid 1 through 108 or resid 110...
d_1ens_3(chain "C" and (resid 2 through 8 or resid 10...
d_2ens_3(chain "L" and (resid 2 through 8 or resid 10...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1THRTYRD1 - 33
d_12ens_1VALLEUD35 - 36
d_13ens_1ASNILED38 - 70
d_14ens_1GLYGLYD72 - 84
d_15ens_1ILEGLYD86 - 153
d_16ens_1ASNGLYD155 - 194
d_21ens_1THRTYRA1 - 33
d_22ens_1VALLEUA35 - 36
d_23ens_1ASNILEA38 - 70
d_24ens_1GLYGLYA72 - 84
d_25ens_1ILEGLYA86 - 153
d_26ens_1ASNGLYA155 - 194
d_11ens_2GLUTYRE1 - 108
d_12ens_2TYRLYSE110 - 141
d_13ens_2GLYHISE146 - 212
d_14ens_2PROSERE214 - 215
d_15ens_2THRLYSE217 - 226
d_21ens_2GLUTYRB1 - 108
d_22ens_2TYRHISB110 - 208
d_23ens_2PROSERB210 - 211
d_24ens_2THRLYSB213 - 222
d_11ens_3SERPROF1 - 7
d_12ens_3ALATHRF9 - 104
d_13ens_3VALPROF106 - 112
d_14ens_3ALAPROF114 - 211
d_21ens_3SERPROC2 - 8
d_22ens_3ALATHRC10 - 105
d_23ens_3VALPROC107 - 113
d_24ens_3ALAPROC115 - 212

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.876255658943, -0.471322948625, -0.100153373738), (-0.462723199612, 0.765125647623, 0.447738745129), (-0.134399630625, 0.438676898695, -0.88853774137)53.1258402168, 0.283152838535, 53.849491743
2given(-0.770354651693, -0.636836749212, 0.0315065940433), (-0.623544869894, 0.762757857166, 0.171441671015), (-0.133212258607, 0.112425113677, -0.984690351314)51.9318592659, 8.29380681731, 58.4358022918
3given(-0.787241892051, -0.612789100875, -0.0688456334757), (-0.616615020827, 0.781194843595, 0.0975732157452), (-0.00600994927075, 0.119264974696, -0.992844270931)53.3138280077, 8.0941498406, 56.5544568015

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Components

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Antibody , 2 types, 4 molecules HBLC

#2: Antibody Beta-38 Fab heavy chain


Mass: 24599.629 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody Beta-38 Fab light chain


Mass: 22706.934 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Protein / Sugars , 2 types, 4 molecules EA

#1: Protein Spike protein S1


Mass: 23646.551 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2
#4: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2 / Source method: obtained synthetically
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE

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Non-polymers , 2 types, 472 molecules

#5: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: Cl
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 470 / 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: 2.6 Å3/Da / Density % sol: 52.71 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.8 M Sodium/potassium phosphate pH 7.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97623 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Aug 11, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97623 Å / Relative weight: 1
ReflectionResolution: 1.94→59 Å / Num. obs: 101364 / % possible obs: 98 % / Redundancy: 6.2 % / Biso Wilson estimate: 43.94 Å2 / CC1/2: 0.99 / Rmerge(I) obs: 0.065 / Rpim(I) all: 0.029 / Net I/σ(I): 17.1
Reflection shellResolution: 1.94→1.97 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 4165 / CC1/2: 0.321

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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: 6YLA

6yla


Resolution: 1.94→54.53 Å / SU ML: 0.2918 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.976
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2312 5034 4.99 %
Rwork0.2035 95822 -
obs0.2049 100856 97.52 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 66.22 Å2
Refinement stepCycle: LAST / Resolution: 1.94→54.53 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9604 0 58 470 10132
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00449939
X-RAY DIFFRACTIONf_angle_d0.733313564
X-RAY DIFFRACTIONf_chiral_restr0.05011503
X-RAY DIFFRACTIONf_plane_restr0.00561744
X-RAY DIFFRACTIONf_dihedral_angle_d11.85523520
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2DX-RAY DIFFRACTIONTorsion NCS0.869540622914
ens_2d_2EX-RAY DIFFRACTIONTorsion NCS1.59293902754
ens_3d_2FX-RAY DIFFRACTIONTorsion NCS1.91129360259
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.94-1.960.34781280.36162372X-RAY DIFFRACTION72.28
1.96-1.980.3661240.33772621X-RAY DIFFRACTION79.45
1.98-2.010.30761460.32922827X-RAY DIFFRACTION87.16
2.01-2.030.35431420.31943066X-RAY DIFFRACTION92.64
2.03-2.060.33881670.32693098X-RAY DIFFRACTION96.14
2.06-2.090.34031550.31343226X-RAY DIFFRACTION99
2.09-2.120.3351810.29163307X-RAY DIFFRACTION99.97
2.12-2.150.32241750.27463235X-RAY DIFFRACTION99.94
2.15-2.180.30251610.26773288X-RAY DIFFRACTION99.97
2.18-2.220.31091700.26673264X-RAY DIFFRACTION99.97
2.22-2.260.28511770.25883223X-RAY DIFFRACTION99.85
2.26-2.30.27182170.25013245X-RAY DIFFRACTION99.91
2.3-2.340.28051640.23223229X-RAY DIFFRACTION99.91
2.34-2.390.24911670.23373314X-RAY DIFFRACTION99.94
2.39-2.440.27921840.23823224X-RAY DIFFRACTION100
2.44-2.50.26931850.23763283X-RAY DIFFRACTION99.97
2.5-2.560.29391720.24763248X-RAY DIFFRACTION100
2.56-2.630.3021680.25113284X-RAY DIFFRACTION100
2.63-2.710.2811890.25263244X-RAY DIFFRACTION99.97
2.71-2.80.28531630.23893291X-RAY DIFFRACTION99.97
2.8-2.90.28151640.23083306X-RAY DIFFRACTION99.97
2.9-3.010.27821550.22913250X-RAY DIFFRACTION100
3.01-3.150.24111810.22993274X-RAY DIFFRACTION100
3.15-3.320.24541710.22553289X-RAY DIFFRACTION99.97
3.32-3.520.23931790.20883281X-RAY DIFFRACTION100
3.52-3.80.22811870.1933245X-RAY DIFFRACTION100
3.8-4.180.19191640.16883313X-RAY DIFFRACTION100
4.18-4.780.14241440.13813314X-RAY DIFFRACTION100
4.78-6.020.1781920.14883304X-RAY DIFFRACTION100
6.02-54.530.18541620.17083357X-RAY DIFFRACTION99.77
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)
12.128391076450.6111275653430.5804048048428.93262784746-2.897195098492.19742056121-0.228910183873-1.17515604566-1.060950487871.504574932570.1797336471950.9073319749111.06509930778-0.123055602098-0.002151965706380.9861881788260.07481393921040.212323690670.6751727297410.1586520300440.72163572196412.2723762378-23.014672371440.7119640557
27.47307233097-3.44090305869-0.8838785289876.85456056942-1.225265878961.43344794453-0.346408990768-0.918099439693-1.604918600820.06107539480080.16586151071.430002079281.57794239193-0.5554044027470.474801674421.16237497599-0.1973098661190.1823555437190.654608878722-0.03098906027891.046824391619.41686271377-33.045808162129.4916654923
35.438108904790.228238725947-0.4842092226153.470445447921.589413995833.87197172668-0.375980618367-0.0159908043911-0.3763350459520.220803240170.03389524081390.1856359201010.5288306796270.01512791935890.1933135056010.3189394981450.002268652430370.01774573610930.2772335578470.02877827935070.33129451816818.6126941217-14.676235820430.8701143743
46.644829032070.597744585737-0.4643146908764.649261697462.615606468114.142053770290.0936040593508-0.105061770660.127509219956-0.7463204899030.138512518942-0.647485530027-0.7648814611290.405849582463-0.2830415704650.4212172225410.000312913526906-0.03046081990320.318358989259-0.07568311695930.37686623100830.47043892093.2475495955334.3884222422
53.501307975930.911447928383-0.03735791447082.768319970741.429689516913.82841485838-0.29076965892-0.164992797485-0.7949180073650.634786401595-0.06310394580110.2292987081620.8011164612940.05107650872520.2519973096410.51442655362-0.04266393595270.1529703059780.4275713357240.03523554044570.52983581552112.7976098214-20.659241231.9020606568
62.84151943525-0.105366908656-0.3661577613758.33259614844-1.49160848653.078794675910.240188134994-0.1536595073960.4671535064750.88831100931-0.130541837283-0.366415733955-0.9757329331450.357481707364-0.008877755061080.392295185798-0.0884481439196-0.08470101580970.33325698917-0.07806021633090.51426164703932.760893567631.829274543749.6817469833
72.06229803176-0.0762629513390.2642427568575.71937559294-0.2874167622382.299443501370.09560900212010.09093246437240.0817399803824-0.000924403036060.00496043462123-0.558132169267-0.136609145770.122501271722-0.03635220927240.27578873898-0.04591497336410.006870111400670.297777791196-0.01815206871520.40857214799231.639711230920.071910037444.9850129096
83.920824812910.4354200305790.9071650726994.791964684350.02103183997672.379334435570.04356781685720.5145218299260.411630430544-0.348605425975-0.118689185551-0.910266147519-0.01572189184380.361118311797-0.03305876386630.319091841518-0.04448769797240.08832433516170.3255032223890.005299513418320.48530944792734.592454629723.05243056539.0505312941
93.88177318816-1.443970037450.08729324248327.67212235775-1.110237191052.202762964930.552332642170.2349522197570.314999562918-0.302797826234-0.260788932134-0.568349532197-0.06747288683550.3489215052330.01315853506480.371409760742-0.04758847843340.02371370934940.3286944499740.0008268684355010.4503596219532.840198274730.825809588841.7307658259
100.795642035738-1.045959290790.0163167553166.39356556495-0.2545878969170.1353256261530.03518640139680.02059003470110.1742497096050.0949697957871-0.0548376337149-0.55138369349-0.090202947943-0.0272545559009-0.01122954277150.341395198197-0.0317092584353-0.004835817213610.338985737097-0.01984598034120.38060227707425.223751509222.843800103547.5601763366
111.67712823616-0.259797741519-0.9875898959084.93702350858-0.2490188523533.21777651347-0.1869425391860.571482291594-0.3076340370290.142352913295-0.0775422575520.958532890870.148914143823-1.102370745210.2022860968040.339047434279-0.066038719039-0.01751539547490.481558191134-0.1203859948870.645328568241.2906148631854.768491873149.7168535312
123.04025725424-2.14732889436-2.680296969163.677300970931.554824008022.662134119340.172922691279-0.453805103570.1397919181580.156091824446-0.077189035689-0.109915167170.1620128570260.2245971924960.2188804712210.376625605163-0.0431982560893-0.1033153794610.383173076414-0.003712328208780.52806136448312.097432765454.008743626156.7717429274
133.5232609721-0.913560309812-1.173019086444.750418888321.406991511824.54309206792-0.08192739009570.0136820906818-0.1020142856970.3559988314-0.1319018193730.4461536940850.0219427732915-0.48354626020.2806335728670.282520658319-0.0107709406169-0.02454108990180.312246580579-0.04105377822610.4603888444525.2612144226553.253526044455.2111141073
141.98717990833-1.11742491287-2.283501322916.763405707811.061462377635.24871391749-0.04634779432660.266285744261.02730827014-0.661414556904-0.3082288753070.317854558213-0.539357311087-0.6634795296420.1041768976860.4878459880920.117089367946-0.1337114159150.383927969643-0.07949470121160.6730151958984.7883939598462.882111736152.5159739358
150.498045545969-0.9057502788630.344272437534.790845421181.791795090737.07174223180.2478872414160.3730293778130.08479818750240.2207337655270.03000658663031.25712381539-0.30175806674-1.14065152165-0.1868037263750.2524393432720.03785363264950.04609324201290.4569443548850.03330481489640.7350951272654.9915577707216.303374412550.1547243075
162.93246527103-0.368706034438-0.8825844464365.18033576889-0.7030902331120.8897702618410.109270652522-0.0618298415890.03041296826110.4550195108180.03936940303410.735280871413-0.114312633185-0.137925613447-0.004706073044770.276846189318-0.04314784043490.02379674275350.302665069164-0.001255756989370.4351780150812.757733857414.652686442151.52580975
176.955824450942.18768092619-3.460794608373.2514434537-3.081387464063.562976992740.03910961163080.2809427404250.0850973838528-0.418867434391-0.7127149543320.533675475738-0.51121376923-0.4392524945550.4184000981090.7232251988340.0268385176931-0.1977065536020.574298774031-0.1054289367310.7470797829370.27278984670754.812850581442.6006723648
182.52619225343-0.540770716848-1.36133237125.9918265193-0.06862432264235.32820049823-0.2055394763670.439657950248-0.361761700638-0.6753276218-0.06879809249991.230070737960.753863043857-0.779233779390.1585479461430.469042897397-0.141046356742-0.06572004226270.4595661203-0.1399038063820.706394406859-1.246621622241.5740992244.1206336969
199.45316980314-2.97991076663-6.391818128737.154630222154.635818993938.824596812970.351369989910.5152590804290.11085239442-1.08129698792-0.0877263603485-0.411074667726-0.8948305523160.306573354889-0.3881166083260.48682504727-0.070870725207-0.0207504887750.6185457188640.05313595668750.27041370722748.4564461212-4.420131792515.39048278778
200.6507323085620.133115974157-0.8303759506781.803993242421.812968304564.02275905265-0.170795873785-0.00717521177062-0.30587720431-0.08891722640280.590914581718-0.7781056914320.3271911837221.44128200435-0.3078774151330.4053647074990.126890293849-0.02163066454971.03642245743-0.1186104302570.70698623725456.7179169985-15.500072506610.6437848592
214.43929183876-1.45465893404-1.006934583523.13314642824-0.09436104340631.42215298036-0.0249026022631-0.04765598093970.1530306181650.1323196402960.102482096607-0.160440187053-0.2584882019490.205576305807-0.07412562174710.271761828061-0.0429192658742-0.04729967491120.379328497819-0.0177169843390.24223504969137.9096049525-2.5474987570618.4291888623
228.999620351567.734949254090.1953623308298.084032737791.890391737192.08921372503-0.00479213363233-0.575257871173-0.216850485864-0.57773067843-0.0995964804628-1.10489708970.515245273530.1928811722560.02636840899740.6957571256820.0314776496709-0.08960451910860.572051582839-0.08186820575210.5769243460650.0744250211-22.602573117-0.700954706844
233.00238089567-1.431891130220.07750508005814.47548959523-0.2864287029982.64984693953-0.0160957695495-0.35053378836-0.0572829241398-0.1112661583190.02312431212220.286510637426-0.213114369582-0.2901212028510.05307575416580.4411637555270.00881821834167-0.0106575879890.4798252958320.118019158810.3964119531889.4047254596222.926595385314.7763354137
241.81295736180.348442570408-1.297321719495.87279189751-3.097049975622.153051679430.3344201552560.8520192447930.10219140517-2.67447213271-0.152568645811.178169982980.465638963256-0.191223051203-0.1097731745912.274090074750.285208182156-0.2714617581290.858696465482-0.05875342380410.9841033038257.3646508502264.170620230911.4669224404
252.751060170530.590732820581-0.483263609776.70981437447-0.6836344757953.313033108140.196102447292-0.06929470451150.339068979851-0.636355758403-0.324112903452-1.01079236008-0.6645124991010.5943334719930.154683267170.596604682513-0.08544859877940.1057912644160.5088710785310.106477743090.52490200079529.031239594929.45132728548.70679116559
263.34704663529-1.05574789775-1.617512896936.214610173521.760611278172.700900349230.176132808795-0.03824743508020.145135733701-0.434081666838-0.10825295314-0.0567254271717-0.0234289172198-0.0192793816626-0.002450607592211.5483360291-0.0009157502356750.1484438078010.572431734089-0.0002671272986230.76197567782220.659553954661.113008772219.9413082703
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 358 )EA333 - 3581 - 26
22chain 'E' and (resid 359 through 393 )EA359 - 39327 - 61
33chain 'E' and (resid 394 through 469 )EA394 - 46962 - 137
44chain 'E' and (resid 470 through 494 )EA470 - 494138 - 162
55chain 'E' and (resid 495 through 526 )EA495 - 526163 - 194
66chain 'H' and (resid 1 through 17 )HB1 - 171 - 17
77chain 'H' and (resid 18 through 60 )HB18 - 6018 - 60
88chain 'H' and (resid 61 through 76 )HB61 - 7661 - 76
99chain 'H' and (resid 77 through 91 )HB77 - 9177 - 91
1010chain 'H' and (resid 92 through 131 )HB92 - 13192 - 131
1111chain 'H' and (resid 132 through 157 )HB132 - 157132 - 153
1212chain 'H' and (resid 158 through 169 )HB158 - 169154 - 165
1313chain 'H' and (resid 170 through 215 )HB170 - 215166 - 211
1414chain 'H' and (resid 216 through 227 )HB216 - 227212 - 223
1515chain 'L' and (resid 1 through 23 )LC1 - 231 - 23
1616chain 'L' and (resid 24 through 117 )LC24 - 11724 - 117
1717chain 'L' and (resid 118 through 133 )LC118 - 133118 - 133
1818chain 'L' and (resid 134 through 213 )LC134 - 213134 - 213
1919chain 'A' and (resid 333 through 358 )AD333 - 3581 - 26
2020chain 'A' and (resid 359 through 393 )AD359 - 39327 - 61
2121chain 'A' and (resid 394 through 516 )AD394 - 51662 - 184
2222chain 'A' and (resid 517 through 527 )AD517 - 527185 - 195
2323chain 'B' and (resid 1 through 123 )BE1 - 1231 - 123
2424chain 'B' and (resid 124 through 228 )BE124 - 228124 - 228
2525chain 'C' and (resid 2 through 117 )CF2 - 1171 - 116
2626chain 'C' and (resid 118 through 214 )CF118 - 214117 - 213

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