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

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Basic information

Entry
Database: PDB / ID: 7pry
TitleCrystal structure of the receptor binding domain of SARS-CoV-2 beta variant spike glycoprotein in complex with COVOX-45 and beta-6 Fabs
Components
  • (COVOX-45 Fab ...) x 2
  • Beta-6 Fab heavy chain
  • Beta-6 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 / receptor-binding-domain / 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 / 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
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 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
A: COVOX-45 Fab heavy chain
B: COVOX-45 Fab light chain
H: Beta-6 Fab heavy chain
L: Beta-6 Fab light chain
E: Spike protein S1
F: COVOX-45 Fab heavy chain
G: COVOX-45 Fab light chain
C: Beta-6 Fab heavy chain
D: Beta-6 Fab light chain
I: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)239,58712
Polymers238,44610
Non-polymers1,1412
Water00
1
A: COVOX-45 Fab heavy chain
B: COVOX-45 Fab light chain
C: Beta-6 Fab heavy chain
D: Beta-6 Fab light chain
I: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,7946
Polymers119,2235
Non-polymers5711
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H: Beta-6 Fab heavy chain
L: Beta-6 Fab light chain
E: Spike protein S1
F: COVOX-45 Fab heavy chain
G: COVOX-45 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)119,7946
Polymers119,2235
Non-polymers5711
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)86.393, 166.778, 120.180
Angle α, β, γ (deg.)90.000, 108.518, 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_1chain "A"
d_2ens_1chain "F"
d_1ens_2(chain "B" and (resid 1 through 80 or resid 82 through 213))
d_2ens_2(chain "G" and (resid 1 through 80 or resid 82 through 213))
d_1ens_3(chain "C" and resid 2 through 224)
d_2ens_3chain "H"
d_1ens_4chain "D"
d_2ens_4chain "L"
d_1ens_5chain "E"
d_2ens_5chain "I"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLNLYSA1 - 216
d_21ens_1GLNLYSI1 - 216
d_11ens_2ASPPROB1 - 80
d_12ens_2ASPGLUB82 - 213
d_21ens_2ASPPROJ1 - 80
d_22ens_2ASPGLUJ82 - 213
d_11ens_3VALLYSK1 - 218
d_21ens_3VALLYSC1 - 218
d_11ens_4GLUCYSL1 - 215
d_21ens_4GLUCYSD1 - 215
d_11ens_5ASNGLYE1 - 193
d_12ens_5FUCFUCF
d_13ens_5NAGNAGG
d_14ens_5NAGNAGH
d_21ens_5ASNGLYJ1 - 193
d_22ens_5FUCFUCL
d_23ens_5NAGNAGL
d_24ens_5NAGNAGL

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4
ens_5

NCS oper:
IDCodeMatrixVector
1given(0.715340807895, 0.0684439049559, -0.695415674567), (0.0748937275401, -0.996968610446, -0.0210836278053), (-0.694750644573, -0.0370002927106, -0.718298350412)-61.9329359318, 82.5920952983, -140.094472403
2given(0.731897041013, 0.0612200881263, -0.678659577525), (0.0716932471251, -0.997346497652, -0.0126507682667), (-0.67763323389, -0.0393962489443, -0.734344017403)-60.7501438715, 83.6543351684, -140.768978033
3given(0.697353933316, 0.011573344497, -0.716633483299), (0.00448911347762, -0.999920536878, -0.0117799741415), (-0.716712871064, 0.00499776227352, -0.697350473452)-58.4765453788, 84.031694907, -141.320471428
4given(0.70069498508, 0.0271522189445, -0.712944103622), (0.00800441221764, -0.999511850913, -0.0301991600811), (-0.713416054816, 0.015453701529, -0.700570279016)-59.6162041854, 83.8732535508, -142.162718672
5given(0.71756787787, 0.0279959959421, -0.69592568918), (0.0332432692421, -0.999429706928, -0.00592840287433), (-0.695694779124, -0.0188808135882, -0.718089332311)-57.633588624, 84.3011187666, -141.94107108

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Components

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Antibody , 4 types, 8 molecules AFBGHCLD

#1: Antibody COVOX-45 Fab heavy chain


Mass: 24187.152 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody COVOX-45 Fab light chain


Mass: 23359.775 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-6 Fab heavy chain


Mass: 24377.293 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody Beta-6 Fab light chain


Mass: 23652.232 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 EI

#5: 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
#6: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE

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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: 3.56 Å3/Da / Density % sol: 65.47 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M Sodium citrate tribasic dihydrate pH 5.0, and 18% (w/v) PEG 20000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jul 28, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 3.1→74 Å / Num. obs: 58580 / % possible obs: 100 % / Redundancy: 6.4 % / Biso Wilson estimate: 89.11 Å2 / CC1/2: 0.984 / Rmerge(I) obs: 0.246 / Rpim(I) all: 0.106 / Net I/σ(I): 6.6
Reflection shellResolution: 3.1→3.15 Å / Mean I/σ(I) obs: 0.5 / Num. unique obs: 2879 / CC1/2: 0.34

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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: 7BEL

7bel


Resolution: 3.1→58.32 Å / SU ML: 0.5805 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 34.8322
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2909 2711 4.64 %
Rwork0.2445 55715 -
obs0.2467 58426 99.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 106.89 Å2
Refinement stepCycle: LAST / Resolution: 3.1→58.32 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16222 0 76 0 16298
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002716700
X-RAY DIFFRACTIONf_angle_d0.546122748
X-RAY DIFFRACTIONf_chiral_restr0.04172554
X-RAY DIFFRACTIONf_plane_restr0.00492906
X-RAY DIFFRACTIONf_dihedral_angle_d11.9785960
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.654317581196
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.586909671409
ens_3d_2KX-RAY DIFFRACTIONTorsion NCS0.52040367679
ens_4d_2LX-RAY DIFFRACTIONTorsion NCS0.462450622136
ens_5d_2EX-RAY DIFFRACTIONTorsion NCS0.091468240218
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1-3.150.44611170.38412874X-RAY DIFFRACTION96.98
3.16-3.220.40131330.3632904X-RAY DIFFRACTION99.61
3.22-3.280.37021270.33862963X-RAY DIFFRACTION99.84
3.28-3.350.34831230.31042947X-RAY DIFFRACTION99.84
3.35-3.430.31751260.30312955X-RAY DIFFRACTION99.9
3.43-3.520.32091530.29152886X-RAY DIFFRACTION99.9
3.52-3.610.31421340.27392948X-RAY DIFFRACTION99.97
3.61-3.720.3311440.27132895X-RAY DIFFRACTION99.8
3.72-3.840.30871550.26882944X-RAY DIFFRACTION99.94
3.84-3.970.34761450.2572916X-RAY DIFFRACTION99.8
3.97-4.130.32891420.24422968X-RAY DIFFRACTION99.9
4.13-4.320.26111750.21842892X-RAY DIFFRACTION99.97
4.32-4.550.2551270.21172959X-RAY DIFFRACTION99.87
4.55-4.830.241320.21222937X-RAY DIFFRACTION100
4.83-5.210.29851540.21262928X-RAY DIFFRACTION99.94
5.21-5.730.28061570.21732950X-RAY DIFFRACTION99.97
5.73-6.560.27411610.23612909X-RAY DIFFRACTION99.97
6.56-8.260.26641460.23812967X-RAY DIFFRACTION99.97
8.26-58.320.25591600.21632973X-RAY DIFFRACTION99.27
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)
12.58353125724-1.738907598071.372527132327.222665403241.781470017875.114885465490.01390927330440.08659550819540.0926018633116-0.429089625804-0.3448640758290.37266670125-0.335597534431-0.1790970048920.2891820098940.4317172444470.00373834480924-0.1358797925120.5892601773260.02620397487850.7110431550274.2787320119646.0362269016-63.445983224
21.184096255430.937403860247-0.9571806127911.7812746369-0.306385371330.781646996102-0.1578277389620.30346503268-0.739996588929-0.2123341863980.1480677936560.160200324580.297022348317-0.6168579958080.0215374255130.528007121202-0.044754486648-0.1827226512090.9403365989840.02892352664361.15276282458-16.133858422717.4893548917-66.4220989177
32.265859575522.07866157517-0.5280703808555.00812898641-0.8226241764263.28330221308-0.04010227225550.0381459058568-0.01917771300340.843114836095-0.2893999690871.02726228720.205936877661-0.2756071401810.1917636240590.512066280431-0.04424589068420.1269173481180.552558909926-0.03831423897230.820829146549-8.8692490887544.7986552881-42.7284102702
46.077455564440.160475936516-2.995045494215.657966825932.209608792263.23020385683-0.3913303610631.369033979880.30820747546-1.65076601211-1.492921156742.19111513518-0.590198157179-1.911243292320.066172958223-0.0247610639476-0.7891627169860.0784188649326-0.2345136347060.2728721536911.25698972126-14.813439694541.1448877032-46.159922317
51.294575855542.296935949190.793041471564.221016120780.2375397653760.9730744159840.3778134624890.05664495082310.002007307722950.196777494252-0.1854121424610.009535938577330.437125460348-0.0374243650734-0.1302063978820.5229057753830.0917054279257-0.08630251782920.760533022294-0.05115613261290.990079796814-10.778640963822.6665553811-51.9027081614
65.84699161622-4.01131556139-4.412379167337.653995199922.474230570655.86917517025-0.150115423448-0.518450381467-0.08503213650840.749191129631-0.404853448372-0.5766277603180.04151642658570.3563712111030.5143168248350.549195583759-0.177934673281-0.1825739529470.758586352413-0.01287703143971.13448920711-12.619058349413.1562757888-49.5990873182
75.92750683948-1.95322732821-3.562091895436.421456985422.863038646666.71800766571-0.3482567035750.148551721302-0.1848930753530.49420748456-0.178163046450.2390187990020.874132864882-0.2844569004610.4237059431620.610350218061-0.241097723758-0.1348135822040.8154448398950.1219147731871.01210945521-10.9860863378.91442828657-51.2423271477
82.597966389220.1429357353811.819354849082.34940239619-1.613481800825.738626244540.123717099207-0.316469593252-0.2520867639080.5028683936120.0469905896099-0.1720221483830.3056958730970.0105579609882-0.1366514510930.5382671355180.0377743077703-0.08016810383170.548474274849-0.06138976251820.780921249445-32.597814960912.8353084803-154.554936171
93.30154038168-3.76280361674-1.384407436183.353756019640.2161932072.385106708940.0836261557080.688168599496-0.0266035240106-0.301529751809-0.0299540226677-0.186813867640.376390726116-0.128657777476-0.06502712855770.502661837013-0.0148897845408-0.1162074264110.607885514581-0.103439946310.574872003244-25.770084258910.0382994092-188.491477891
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575.76427259163-2.198635816190.9016950443145.93321678583-1.001542612086.362870675870.4880181436570.2899197093130.470145244206-0.900479757989-0.4742427516551.06615786023-0.430311727681-0.2696863662770.008223710007870.564362585899-0.00757348972936-0.1482495136630.5405549600070.04062665172680.9353072521655.1800424653872.4943211026-48.1644039262
584.699220422831.150021235542.200840105396.177856421563.488841623762.971840385520.314929264396-0.42688762776-0.2710821504650.321720622671-0.350899275565-0.1124803924741.74684782547-0.3690975568250.3633235290690.674293134149-0.01464094548140.002728517477410.494580554560.09178859568620.9833330131379.4334265611569.5187598954-38.8718804409
598.90772858061.402693525920.2131716794894.54844602875-0.2865366665796.102258483320.138344158525-0.660991355091-1.000231800940.08334765036490.00870220382474-1.901427044240.5381953844680.203776889552-0.1995064788640.591578559110.0272995280606-0.03745909390930.6952123324420.09492423137040.88329352164117.135228335560.0411055864-48.1540773926
602.86237232614-2.4129159909-1.005071480672.550820072661.704428992541.80516853871-0.6771014879031.278165772460.3117410411670.8757133934732.04905400006-0.6909374353491.822684647651.64008297935-1.361987579570.8382446614660.291316567064-0.1401662317051.30699430419-0.1690290694321.3937021157930.177731729652.7358323063-46.4569868595
617.339576028760.843698924443-1.270828456990.531649725372-0.4288730348110.465718551133-0.1923919921770.9931135322761.818101459921.49974639532-0.0346301346709-2.7215832178-0.9569938188742.04280465896-0.8735650730740.07657804087220.111607324927-0.74049116521.641896789070.5074064777292.1950615294129.443587853954.8203824219-40.5946888647
625.404317706170.4539349773611.879990786024.19920969022-2.09325445215.83334169290.3189759252880.385476349109-0.4364916598340.854910437579-0.565262350885-0.180525203733-0.2033306534091.295827932530.4027569955610.576619628668-0.0640863417683-0.03211319840560.4802501036120.04279643223780.74155068134310.955744423471.8793122009-36.5651951837
636.42861524977-0.668907695847-0.06606723386811.959359731260.5054753293874.100357486220.2847430116711.92266949206-0.669627413784-0.305139035668-1.068202847920.05910443972860.650139051262-0.705775674411-1.716992312820.9684399198850.1710351047-0.8642917635930.9677943413080.104616466732.26382942221-11.743758940865.3149427355-57.1577091638
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 108 )AA1 - 1081 - 108
22chain 'A' and (resid 109 through 222 )AA109 - 222109 - 216
33chain 'B' and (resid 1 through 75 )BB1 - 751 - 75
44chain 'B' and (resid 76 through 90 )BB76 - 9076 - 90
55chain 'B' and (resid 91 through 128 )BB91 - 12891 - 128
66chain 'B' and (resid 129 through 150 )BB129 - 150129 - 150
77chain 'B' and (resid 151 through 213 )BB151 - 213151 - 213
88chain 'H' and (resid 2 through 129 )HC2 - 1291 - 128
99chain 'H' and (resid 130 through 224 )HC130 - 224129 - 218
1010chain 'L' and (resid 1 through 18 )LD1 - 181 - 18
1111chain 'L' and (resid 19 through 38 )LD19 - 3819 - 38
1212chain 'L' and (resid 39 through 75 )LD39 - 7539 - 75
1313chain 'L' and (resid 76 through 103 )LD76 - 10376 - 103
1414chain 'L' and (resid 104 through 175 )LD104 - 175104 - 175
1515chain 'L' and (resid 176 through 215 )LD176 - 215176 - 215
1616chain 'E' and (resid 334 through 375 )EE334 - 3751 - 42
1717chain 'E' and (resid 376 through 393 )EE376 - 39343 - 60
1818chain 'E' and (resid 394 through 421 )EE394 - 42161 - 88
1919chain 'E' and (resid 422 through 442 )EE422 - 44289 - 109
2020chain 'E' and (resid 443 through 459 )EE443 - 459110 - 126
2121chain 'E' and (resid 460 through 479 )EE460 - 479127 - 146
2222chain 'E' and (resid 480 through 494 )EE480 - 494147 - 161
2323chain 'E' and (resid 495 through 516 )EE495 - 516162 - 183
2424chain 'E' and (resid 517 through 526 )EE517 - 526184 - 193
2525chain 'F' and (resid 1 through 40 )FI1 - 401 - 40
2626chain 'F' and (resid 41 through 60 )FI41 - 6041 - 60
2727chain 'F' and (resid 61 through 83 )FI61 - 8361 - 83
2828chain 'F' and (resid 84 through 108 )FI84 - 10884 - 108
2929chain 'F' and (resid 109 through 127 )FI109 - 127109 - 127
3030chain 'F' and (resid 128 through 183 )FI128 - 183128 - 177
3131chain 'F' and (resid 184 through 197 )FI184 - 197178 - 191
3232chain 'F' and (resid 198 through 222 )FI198 - 222192 - 216
3333chain 'G' and (resid 1 through 18 )GJ1 - 181 - 18
3434chain 'G' and (resid 19 through 75 )GJ19 - 7519 - 75
3535chain 'G' and (resid 76 through 102 )GJ76 - 10276 - 102
3636chain 'G' and (resid 103 through 128 )GJ103 - 128103 - 128
3737chain 'G' and (resid 129 through 150 )GJ129 - 150129 - 150
3838chain 'G' and (resid 151 through 163 )GJ151 - 163151 - 163
3939chain 'G' and (resid 164 through 174 )GJ164 - 174164 - 174
4040chain 'G' and (resid 175 through 197 )GJ175 - 197175 - 197
4141chain 'G' and (resid 198 through 213 )GJ198 - 213198 - 213
4242chain 'C' and (resid 2 through 34 )CK2 - 341 - 33
4343chain 'C' and (resid 35 through 53 )CK35 - 5334 - 52
4444chain 'C' and (resid 54 through 74 )CK54 - 7453 - 73
4545chain 'C' and (resid 75 through 144 )CK75 - 14474 - 138
4646chain 'C' and (resid 145 through 226 )CK145 - 226139 - 220
4747chain 'D' and (resid 1 through 18 )DL1 - 181 - 18
4848chain 'D' and (resid 19 through 38 )DL19 - 3819 - 38
4949chain 'D' and (resid 39 through 75 )DL39 - 7539 - 75
5050chain 'D' and (resid 76 through 103 )DL76 - 10376 - 103
5151chain 'D' and (resid 104 through 114 )DL104 - 114104 - 114
5252chain 'D' and (resid 115 through 145 )DL115 - 145115 - 145
5353chain 'D' and (resid 146 through 156 )DL146 - 156146 - 156
5454chain 'D' and (resid 157 through 215 )DL157 - 215157 - 215
5555chain 'I' and (resid 334 through 358 )IJ334 - 3581 - 25
5656chain 'I' and (resid 359 through 375 )IJ359 - 37526 - 42
5757chain 'I' and (resid 376 through 421 )IJ376 - 42143 - 88
5858chain 'I' and (resid 422 through 451 )IJ422 - 45189 - 118
5959chain 'I' and (resid 452 through 469 )IJ452 - 469119 - 136
6060chain 'I' and (resid 470 through 479 )IJ470 - 479137 - 146
6161chain 'I' and (resid 480 through 494 )IJ480 - 494147 - 161
6262chain 'I' and (resid 495 through 516 )IJ495 - 516162 - 183
6363chain 'I' and (resid 517 through 526 )IJ517 - 526184 - 193

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