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- PDB-6zer: Crystal structure of receptor binding domain of SARS-CoV-2 Spike ... -

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Basic information

Entry
Database: PDB / ID: 6zer
TitleCrystal structure of receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with EY6A Fab
Components
  • EY6A heavy chain
  • EY6A light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / EY6a / RBD / Spike glycoprotein / SARS-CoV-2 / human neutralizing antibody / VIRAL PROTEIN-IMMUNE SYSTEM complex
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / 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
PHOSPHATE ION / Spike glycoprotein
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.8 Å
AuthorsZhou, D. / Zhao, Y. / Fry, E.E. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, China, 3items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
Wellcome Trust101122/Z/13/Z United Kingdom
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 China
CitationJournal: Nat Struct Mol Biol / Year: 2020
Title: Structural basis for the neutralization of SARS-CoV-2 by an antibody from a convalescent patient.
Authors: Daming Zhou / Helen M E Duyvesteyn / Cheng-Pin Chen / Chung-Guei Huang / Ting-Hua Chen / Shin-Ru Shih / Yi-Chun Lin / Chien-Yu Cheng / Shu-Hsing Cheng / Yhu-Chering Huang / Tzou-Yien Lin / ...Authors: Daming Zhou / Helen M E Duyvesteyn / Cheng-Pin Chen / Chung-Guei Huang / Ting-Hua Chen / Shin-Ru Shih / Yi-Chun Lin / Chien-Yu Cheng / Shu-Hsing Cheng / Yhu-Chering Huang / Tzou-Yien Lin / Che Ma / Jiandong Huo / Loic Carrique / Tomas Malinauskas / Reinis R Ruza / Pranav N M Shah / Tiong Kit Tan / Pramila Rijal / Robert F Donat / Kerry Godwin / Karen R Buttigieg / Julia A Tree / Julika Radecke / Neil G Paterson / Piyada Supasa / Juthathip Mongkolsapaya / Gavin R Screaton / Miles W Carroll / Javier Gilbert-Jaramillo / Michael L Knight / William James / Raymond J Owens / James H Naismith / Alain R Townsend / Elizabeth E Fry / Yuguang Zhao / Jingshan Ren / David I Stuart / Kuan-Ying A Huang /
Abstract: The COVID-19 pandemic has had an unprecedented health and economic impact and there are currently no approved therapies. We have isolated an antibody, EY6A, from an individual convalescing from COVID- ...The COVID-19 pandemic has had an unprecedented health and economic impact and there are currently no approved therapies. We have isolated an antibody, EY6A, from an individual convalescing from COVID-19 and have shown that it neutralizes SARS-CoV-2 and cross-reacts with SARS-CoV-1. EY6A Fab binds the receptor binding domain (RBD) of the viral spike glycoprotein tightly (K of 2 nM), and a 2.6-Å-resolution crystal structure of an RBD-EY6A Fab complex identifies the highly conserved epitope, away from the ACE2 receptor binding site. Residues within this footprint are key to stabilizing the pre-fusion spike. Cryo-EM analyses of the pre-fusion spike incubated with EY6A Fab reveal a complex of the intact spike trimer with three Fabs bound and two further multimeric forms comprising the destabilized spike attached to Fab. EY6A binds what is probably a major neutralizing epitope, making it a candidate therapeutic for COVID-19.
History
DepositionJun 16, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 24, 2020Provider: repository / Type: Initial release
Revision 1.1Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _entity.pdbx_description ..._chem_comp.name / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.2Aug 12, 2020Group: Database references / Structure summary / Category: chem_comp / citation / citation_author
Item: _chem_comp.pdbx_synonyms / _citation.country ..._chem_comp.pdbx_synonyms / _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3Oct 21, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.4Feb 10, 2021Group: Database references / Category: citation_author / Item: _citation_author.identifier_ORCID
Revision 1.5Dec 22, 2021Group: Database references / Source and taxonomy / Structure summary
Category: database_2 / entity ...database_2 / entity / entity_name_com / entity_src_gen
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _entity_src_gen.gene_src_common_name
Revision 1.6Jan 24, 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: EY6A heavy chain
L: EY6A light chain
A: Spike protein S1
B: EY6A heavy chain
C: EY6A light chain
D: Spike protein S1
F: EY6A heavy chain
G: EY6A light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)212,30516
Polymers211,2629
Non-polymers1,0447
Water0
1
E: Spike protein S1
H: EY6A heavy chain
L: EY6A light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,7375
Polymers70,4213
Non-polymers3162
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Spike protein S1
B: EY6A heavy chain
C: EY6A light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,7375
Polymers70,4213
Non-polymers3162
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
D: Spike protein S1
F: EY6A heavy chain
G: EY6A light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,8326
Polymers70,4213
Non-polymers4113
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)166.404, 166.404, 270.675
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+1/3
#3: -x+y,-x,z+2/3
#4: x-y,-y,-z+2/3
#5: -x,-x+y,-z+1/3
#6: y,x,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 333 through 390 or (resid 391...
d_2ens_1(chain "D" and (resid 333 through 390 or (resid 391...
d_3ens_1(chain "E" and (resid 333 through 528 or resid 601))
d_1ens_2(chain "B" and (resid 1 through 136 or resid 142 through 224))
d_2ens_2(chain "F" and (resid 1 through 136 or resid 142 through 224))
d_3ens_2(chain "H" and (resid 1 through 136 or resid 142 through 224))
d_1ens_3chain "C"
d_2ens_3chain "G"
d_3ens_3chain "L"

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1THRLYSE1 - 196
d_12ens_1NAGNAGF
d_21ens_1THRLYSI1 - 196
d_22ens_1NAGNAGJ
d_31ens_1THRLYSA1 - 196
d_32ens_1NAGNAGB
d_11ens_2GLUSERG1 - 136
d_12ens_2GLYCYSG139 - 221
d_21ens_2GLUSERK1 - 136
d_22ens_2GLYCYSK138 - 220
d_31ens_2GLUSERC1 - 136
d_32ens_2GLYCYSC139 - 221
d_11ens_3ASPCYSH1 - 215
d_21ens_3ASPCYSL1 - 215
d_31ens_3ASPCYSD1 - 215

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.503725256508, -0.863829246163, -0.00773947216164), (0.863646985031, -0.503779317886, 0.0178964833741), (-0.0193584917484, 0.00233073888006, 0.999809890156)244.678958271, -45.5952266928, 1.83740466962
2given(0.999443753898, 0.00849620564558, 0.0322489888905), (0.00864238995191, -0.99995298969, -0.00439630589198), (0.0322101209366, 0.00467256880151, -0.99947019726)2.52812864599, 99.060710072, 86.3240533058
3given(-0.506677047039, -0.862135932254, -6.57260416658E-5), (0.862089814416, -0.506650729204, 0.0103048763879), (-0.00891750435839, 0.00516458258726, 0.999946901192)244.31708008, -44.8252884783, 0.748293492863
4given(0.999487846917, -0.0078787257353, 0.0310156338962), (-0.00792913922222, -0.999967434698, 0.00150276235074), (0.0310027840103, -0.0017479199856, -0.999517769807)3.32682827586, 100.154429414, 86.7294961904
5given(-0.504133096728, -0.863620084229, -0.00318918489888), (0.863597794048, -0.504143041122, 0.00621644621058), (-0.00697645317361, 0.000379743235292, 0.99997559215)244.336459464, -44.6014116893, 0.668028428849
6given(0.999762549465, -0.00668067123796, 0.0207415842924), (-0.0066897229277, -0.99997755619, 0.000367047717124), (0.0207386666471, -0.000505716013445, -0.999784802824)4.07199870376, 100.153166487, 87.7013075156

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Components

#1: Protein Spike protein S1


Mass: 22758.518 Da / Num. of mol.: 3
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
#2: Antibody EY6A heavy chain


Mass: 24346.273 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#3: Antibody EY6A light chain


Mass: 23315.855 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#4: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
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
#5: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO4
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: 5.12 Å3/Da / Density % sol: 75.98 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.02 M NaH2PO4, 0.98 M K2HPO4

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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: Apr 15, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 3.8→144 Å / Num. obs: 43446 / % possible obs: 100 % / Redundancy: 19.8 % / Biso Wilson estimate: 158.73 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.227 / Net I/σ(I): 7.3
Reflection shellResolution: 3.8→3.87 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 2141 / CC1/2: 0.783

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Processing

Software
NameVersionClassification
GDA1.18.1_3865data collection
PHENIX1.18.1_3865refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6YLA

6yla


Resolution: 3.8→28.22 Å / SU ML: 0.6321 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 31.9594
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2511 2157 5 %
Rwork0.2119 40965 -
obs0.2139 43122 99.67 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 185.24 Å2
Refinement stepCycle: LAST / Resolution: 3.8→28.22 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14585 0 62 0 14647
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003415000
X-RAY DIFFRACTIONf_angle_d0.609420401
X-RAY DIFFRACTIONf_chiral_restr0.04572255
X-RAY DIFFRACTIONf_plane_restr0.00522616
X-RAY DIFFRACTIONf_dihedral_angle_d27.00475850
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2EX-RAY DIFFRACTIONcartesian NCS0.00524142383094
ens_1d_3EX-RAY DIFFRACTIONcartesian NCS0.042176090118
ens_2d_2GX-RAY DIFFRACTIONcartesian NCS0.00647064874935
ens_2d_3GX-RAY DIFFRACTIONcartesian NCS0.0311407593934
ens_3d_2HX-RAY DIFFRACTIONcartesian NCS0.0161221297095
ens_3d_3HX-RAY DIFFRACTIONcartesian NCS0.0161292050742
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8-3.890.42331370.39482692X-RAY DIFFRACTION99.4
3.89-3.990.38741400.36282697X-RAY DIFFRACTION99.75
3.99-4.090.32771570.31382641X-RAY DIFFRACTION99.71
4.09-4.210.32981550.2832713X-RAY DIFFRACTION99.83
4.21-4.350.29841210.25942737X-RAY DIFFRACTION99.86
4.35-4.50.27161240.22022732X-RAY DIFFRACTION99.83
4.5-4.680.24151430.19562703X-RAY DIFFRACTION99.75
4.68-4.890.25321720.19792690X-RAY DIFFRACTION99.83
4.89-5.150.20871560.1962686X-RAY DIFFRACTION99.68
5.15-5.470.23231230.19632724X-RAY DIFFRACTION99.72
5.47-5.890.32341340.20622784X-RAY DIFFRACTION99.79
5.89-6.480.26441390.2182747X-RAY DIFFRACTION99.83
6.48-7.40.22411400.19772768X-RAY DIFFRACTION99.86
7.4-9.270.22041670.17442780X-RAY DIFFRACTION99.8
9.27-28.220.20351490.17752871X-RAY DIFFRACTION98.76
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
15.10903078304-0.2331608297713.163190777968.079609539846.063700532386.30471260931-0.00750961780108-1.61428806274-0.7565932278241.160929090270.110729060023-0.4692116383080.719490980669-0.727102069363-0.9100940001911.54070158048-0.145227758652-0.1931275371271.149213877630.2279076963961.62532532573104.156245129.7849210133.5628092414
26.166925310134.984960372996.472567682199.011195909842.406902027066.56067739465-0.0351333798716-1.18728465650.7235650258940.5945678624420.1122423204011.807535993750.051902056014-0.680594220645-0.3171822625831.301636674210.01090334630630.4476581720591.453015921650.04322452658081.8750024822297.405827202537.690564933225.8175229168
34.54590393142-1.946856387364.440776100345.40540793072-1.290910111443.19150561925-0.6542059755440.1308510862431.089142529130.8068153574470.8004435496811.06143027517-0.214147513410.0893765178304-0.1309657189641.60228709014-0.2494130928610.2605298695481.25385830642-0.04440799080061.08804309251112.96895327139.15044171926.0249919821
42.196079965690.6981457928170.7193932991765.149643771820.3055570800341.904946822820.505222529083-2.91390351105-1.115522386232.5490935793-0.04154540678362.85063405685-1.64291541209-1.22774712596-0.2938944204632.904433568890.09892404989430.526778257762.13222846169-0.1194416003741.2145051574116.13136476135.822596252145.5031270834
58.8828320693-2.752975360070.9366863100885.11479674209-3.290020061921.3334593994-0.4274893603811.058065643750.8448130192060.7906288077260.285035699975-1.3679895507-1.524409294660.7548759165210.02292210848351.68001468151-0.00654810363327-0.1752272991561.25815882151-0.08962431662141.22866004844130.29410203629.682370967727.2743073957
64.79358598601-3.293711024123.663825066586.7036761657-0.8762699430722.96673791619-0.157177600458-0.001260726648880.402759862081.531529183870.496923429032-0.3507459745890.8662718806250.160490017717-0.3591642262472.31058366432-0.04922450962130.4808559897491.378032434170.1298383941291.28710366052113.20463538340.126960622936.4968809799
76.139874706480.395485119038-4.963095843213.65364396749-2.18021597714.328205993691.716034765313.08289632621-0.4896545073690.185357111397-1.34812365192-0.999013866602-1.66912264048-3.397675033670.4511364300921.6438783696-0.1742613547510.04668568843951.825341841130.08408800355321.8574976071592.745681788429.835761511715.6651765719
82.36528053288-3.737681004563.222944356365.391446865380.7452077284994.57091613406-0.195031393459-0.192894851312-1.123023543260.3116070798490.5322686196391.66026543812-0.11876513693-0.442425574794-0.691875825771.32732183738-0.03388813360140.404539790921.409639524470.4859613396652.1278714101992.604560629461.438875650426.4552847581
94.03515263514-3.33276493821.910420007733.11307068931-1.113729670283.63041050155-0.5292868942060.415496009601-1.621439290391.418204289361.458429323622.619172918631.09413378674-0.213608853614-0.7076210145821.47834690569-0.259086653763-0.05360813207511.311129416460.289582221442.4390877436694.283345662155.812790710716.3037143098
101.07230045592-2.273365100041.197921659493.02763568121-0.287861081802-0.404804916114-0.289750331954-0.113773477505-0.4713083113661.118465661650.8866920610650.620040082885-0.02394493733660.181783045037-0.4106283544951.266290173480.2188984109840.5156106796111.70028496030.2172088127151.137461309102.71582651584.641590535721.0961002895
111.726163278082.429781300232.681763839361.317797138690.3569743219979.31783115786-0.3837444597440.194573795270.771769906480.4927072429130.325754548469-0.0160185540254-0.183104510551-0.4778763393930.05895764090831.212063385890.2930238568550.4142118221791.287260315390.2951403430731.67015643401103.70418446196.043148556417.8092082533
121.81206606827-0.496006483278-1.073094579367.87323610718-3.220420584852.267787692510.3981057309030.0045796473212-0.0256583778691-0.18179037544-0.3964398834750.845637249442-0.3139211262290.447053265065-0.1017433092761.751014338460.0104876149790.1129527178991.243650773090.1370465232591.4865311589108.31590118459.4506573686.01594385418
136.549722239810.1761379425523.616751486987.132979864772.897368070924.610788529280.05568733455440.0624704191291-0.382467469659-1.44271045132-0.07469902231042.58862037810.434367288978-0.575390157198-0.678871208191.720729550490.00758794024353-0.1527799746141.076094375650.2686400673451.9655560218499.748050096458.75297034862.80346624929
145.685943576961.184772663023.1415643349.310890386330.09743356989311.83921925279-0.2672083396610.509131123338-0.0750982563281-1.651030706240.6206649138061.686697109170.7133111461930.673343690772-0.272934086261.413834669840.079447601149-0.1433778533830.884458077207-0.1525286621.6923554282105.42253549966.47646513385.45677263085
156.519898567631.197454228156.220535084775.955983971121.000538864295.20738046138-0.610869887114-0.7393104527620.08293734078820.7530584907120.007832411133130.4804940415731.180828269650.1688721688220.4150498218491.548477377390.3373448664260.2658467191421.49689196910.1460060105591.45820524346117.06745142291.765161723315.5792647095
167.230072643462.493865886846.033805481878.51816164532.479029609725.03361676396-0.2933765838070.1123194164071.434296022970.3208057331070.6039529048670.1345458242572.51855409758-0.795439781555-0.6792564611711.563825269230.5357953434080.2940806939491.745419590030.1287241845271.70697474579126.1080174686.62829128721.3279934637
174.215318767011.060901442861.871228231977.658384316732.022670070335.06322065895-0.126179086574-0.424183070018-0.09305303932390.7195062270090.9876744506390.155547718868-0.683156046714-0.0315468841855-0.5582642393641.30062402690.2612172991580.1851755364271.134572550340.2028973537961.26285881011119.59687354291.005334274714.0486641464
188.950510963171.06453427562-2.535323940018.994061113153.988149364773.46186824984-0.02730422950021.50046431321-0.488279906696-2.275633487290.228214127948-1.1604485187-1.35463689721-0.22109580739-0.07972719413972.331214491210.1656337188460.4260123891211.087399653020.01834042033561.4574619567299.273430690169.890207470956.3145278219
1910.22651912-1.55191709211-8.820054057852.092158708390.7573080467826.717570001840.7945228737990.8057821760120.5448562321150.375575339216-1.70400315707-0.4848863961030.733213185834-2.621608618550.5295167344391.744958009410.07820651546-0.7008709145461.88014980843-0.2936572885621.6949672099793.928108089662.749379850561.0140009963
207.168383787213.96652842602-7.359878240057.39902593528-1.991042823088.62531728114-3.098262688092.117277356851.366218947981.76357623312.168718725141.631553812141.19975343158-0.08616544014840.667029578321.971613182920.0611978877128-0.09808160714051.279921140340.6442130475722.5886268235588.523232025960.077029547370.3701184883
213.959680009312.030415047250.3014491888934.19111204209-3.349304519054.97957888611-0.913259750385-0.9258314699220.638950118697-1.37905755950.368056701203-0.299859675747-0.7393771376440.8506716655270.6225850799422.413456112630.2904688683760.1779248955351.5231909569-0.4454144417661.24183498775109.99384741260.575156814363.1963337913
227.35184359472-0.988492443355-1.11913936499.7899497176-3.878020576921.91685675410.1333691473740.3400993366570.435789449112-1.921516711561.283630261322.00610300556-1.568959147561.17372467648-1.99910511262.273808256770.125105769362-0.1646397736971.37034327201-0.2639278418781.37824443138104.47210703660.544315478365.5812056177
230.4558475954540.1095205911750.07127104988082.38616528624-1.050073147291.362316624881.059451897063.46199433576-1.28731173133-1.20317727189-0.3313990271861.837565932130.840744585609-1.40171373639-0.660739722833.452248066730.04363026211980.3346908778172.44173267757-0.6046223764671.5926624476111.67678093464.006985211944.7386089853
242.101393118484.11519522923-3.395428891134.231130616470.07028842598872.14977844367-0.508293930507-1.83715291358-0.351637137636-0.7592903715742.49984712132-3.241312358241.555100159280.80938796114-1.912703936891.76127291081-0.3041440315260.2531488427221.3846148585-0.1490318016561.43449609004117.71732116668.617853863365.868992052
256.787352846971.916769411340.09342543323725.57544305322-4.380974381363.28759767873-0.380132276921-0.6733186709280.068697100425-0.410787386813-0.9284983606210.1812326349491.504119762330.689266843360.8149807545872.446572059350.161113984140.64136601211.71294778599-0.03096039721332.45417472334131.37750264971.48078628961.4384832242
263.529214394621.64547686404-0.3534380046311.5418147232-1.687596593542.667244511770.7461716745871.69933903549-1.93553729653-0.8020565279790.15539849812-0.854798141677-1.77972833397-1.143388829370.1580838750283.161992588160.1053260981930.4064934887011.8848014137-0.4701274829721.54243549251114.67685867256.701125826947.1554634302
278.043565296337.26535706366-0.124952705788.05908429199-3.673260515127.295182117480.87144648297-0.7273859446521.68507969675-1.314278305391.37511192838-0.198502145405-2.643569695491.50463435974-1.97316024472.825810276440.520004336313-0.05688961073641.36813645364-0.2064304884841.16959827646101.60842062962.917739540660.8548355939
284.444122636844.920186900021.381051554665.121164116741.849917793253.132800076321.18876656095-2.078388080080.0624951079637-2.60874907416-1.42348915937-1.91611032273-0.195514502065-3.560513730772.113432210891.717595684270.299256064358-0.4548420903761.70111278286-0.1512397824312.3829026140987.869986602269.823629783274.0388718848
293.215628283863.48166676768-1.761334616974.924990928170.146664127053.40957645103-0.559519308811-0.1202524880641.300655074270.2725457544860.6247118691060.587063009717-0.146506976498-0.0705718707502-0.3836638453361.407613056950.110638442601-0.3147870687521.530685005740.1219144481392.2330607132686.974151895835.805674218365.9392174874
303.976458193651.62313839911-1.117541855477.63128685728-0.3835185849764.713118192290.2031126573520.1721618202813.71256286698-2.036221091551.324290237041.7195967576-0.89249595375-0.675397398009-0.7287499934141.65806771309-0.0068073670504-0.2513744371251.627790676440.2729328723742.4904272722190.958597128146.485469703760.200041757
310.629412052541.836677354060.2933086097678.96115374209-0.1722449028825.72047699107-0.421789436903-0.114595803282.13116539363-1.055399673151.291353870870.9491305554930.4311094794-0.175541677925-0.4144524526491.39666810473-0.0750993718401-0.2865259060791.8593303810.2654691147192.4335374706986.912772630737.235382842258.917086061
323.141860578153.25200000151-1.433174993994.5645595861-1.211078903332.84752938798-0.40640360046-0.1370826442491.464644473520.1963971749190.2577234218681.92404574399-0.761942800266-0.613797042932-0.5138531048531.341691421120.2067148103670.1338903873621.32349323913-0.03157611290782.2028573254689.076981067243.746879282273.1460775569
332.47161354793.97298454666-1.481676845795.99162674905-1.140689923180.903266248234-0.1844183672530.1569515334310.868094868295-0.1550366892120.4609827182051.045778276630.24261125563-0.520017225847-0.1141693197561.40941954053-0.0485194917651-0.2579527819031.467301875820.3106642627451.5873073520591.419758908224.931361069464.8742677498
346.53958827999-0.8386923953342.214921155787.471919818560.7154350612651.893204406430.5825200514890.550111722687-1.06159456527-2.518401133921.303759313991.411200980190.596989065083-0.941134826201-1.722347946761.424312504070.119583730335-0.3118375373821.58863463297-0.02263605951291.15830011671107.524820004-2.1753256483775.1932211829
351.25569219467-2.65761753591-0.2376278206633.687803644641.731491347685.8166528419-0.1456897673670.0667172150046-0.950723709055-0.8453985250270.224030720778-0.71869584526-0.0434471795707-0.422409182736-0.2690955789721.39927373734-0.172203304336-0.1931263917511.193646861290.0008293701920841.7601637711798.43454552387.9733260818871.3700704452
362.85170799433-1.59868502428-3.865512198378.22438329574-0.5970022898194.56015402956-1.14916556081-0.293269507839-1.27888064568-0.4409597982590.6358809732280.962102577541.049667914350.236185434740.192016509221.32637896111-0.004662488438440.07844429145270.9267175863630.1030427353321.7799725361498.5873156152-0.043369221697775.9600774588
376.46137309878-6.244086609041.544057205665.05083178562-0.1950548444459.69509652155-1.719232753290.637942918759-0.4358704207441.364054060730.8794769356780.0862958637027-0.0483442192269-1.081343360680.2093942017221.79622319855-0.411611135448-0.4758416980821.238649200420.1093906337992.3114833947497.1829424994-2.0559391404967.6055022598
384.86987164402-1.66617312619-0.3204485597313.43152538019-0.8759213313652.933307439330.199575326-0.212693588314-0.2434530559010.6413285689270.05955475710351.774191222490.180966672730.31143151988-0.2693114886561.63809809090.1591973148550.1214836734891.03595901609-0.01445492552341.7444773447299.132664495137.843132724484.9174610904
392.87522678159-2.30506371362-5.171100129537.472395290632.370302257087.22999648411-0.1184511894810.2435736306160.105022847029-0.05636088646210.05479925751190.420938671921-0.0530668248797-0.537554087404-0.1596321439571.23525865956-0.140947811901-0.207273054771.09575286432-0.02260868553051.62038394201113.7092036058.5315760507274.7830817844
405.435195347190.290392965867-1.593589896347.19038700108-3.363954901496.66685506443-0.4439312545110.408046751845-0.0722930904698-0.01127344468760.0916821733041-1.079234220280.423747197157-1.060018791770.2786198211841.25088983895-0.1422107248-0.2335074048031.40913857354-0.1139571435342.08805704059134.1800120973.8612634917659.078126053
416.95955698565-1.065264361314.895304916659.82656985502-6.857869555358.832925245160.06401727814021.09230043242-0.6603660824360.559070167058-0.567120931-0.661503204612-0.2279913332430.1742027867390.3057815895991.27733435602-0.0225963174336-0.05108594390821.11791679659-0.2836579023681.14744611999142.31323800412.624633925363.5292385523
425.553797453441.41681842864-0.3791210882665.67940255821-0.9481502328572.03250058009-0.1514612061010.7189029547090.0626502286457-0.333502685070.220322894342-0.464621507339-0.250376337015-1.08566638889-0.05294028492961.56410489040.0493784897206-0.2192857292791.48959509945-0.177068014521.4297716411132.02649001319.373993750459.824262052
439.246746553080.5057809260082.558746956169.189891469542.599370480012.42889910825-0.4429773413490.961575465065-0.04162550145580.4527051934940.3643871431151.826839428860.05621812678570.807257186364-0.5034228599541.30926107115-0.0716759382862-0.1063737271551.892670336250.2801868379562.05171099441116.27891078332.95732029360.8886419301
445.1218700043-1.59327992879-2.099669374477.03355357006-10.37071011678.957789431720.4064990117180.340229398995-0.78038203465-0.5644002129340.5978517694991.052841002360.61040291647-0.360688359846-1.076416707881.7239275212-0.360144946437-0.2084489405551.17413014081-0.2844726236831.71436039366138.53687868912.023838468259.9533021731
457.137279836-0.5097429082421.627302474711.51225093718-0.3525937865435.942207016560.599463555921.36471247515-2.232340895250.2860147254910.004851318840720.04167324754210.6737442998350.647311123926-0.5206790894181.462142360150.193045032649-0.3902083752251.20665749759-0.5862645101552.32491258054166.09476929711.833634257964.8326609275
468.183229794342.70740597922-1.963773134962.442396354941.071869013431.8005809691-0.4905511008591.01800733166-2.35648124876-0.6154409226370.270096333195-1.653455100540.844761752056-0.335158591197-0.0485960112671.079075556230.0363979493792-0.2436868988521.5690459588-0.4471197718761.94648709634176.49705627622.024859894864.9321700794
472.656037289153.162267266853.35089106246.23201997684-1.854019239054.48201270266-0.04524644468231.43878246992-0.5097199773930.1528931873530.615881909303-1.727119553410.1490090503890.985836661805-0.5465758914621.099492132240.198183537167-0.09508001842961.57823542714-0.4813185085061.75685423652191.6189106139.859122660672.0252890838
486.555058952420.6952349906112.64175234784.966744761730.4700602275291.993992458320.807433707952-0.495890022464-0.7233748782470.345832389355-0.449736878673-0.721610239126-0.1872413341960.16091409789-0.4225856849451.24010008174-0.231000405866-0.2736786630191.078559525330.1163312517991.45129290941161.40706563322.458050075684.90625263
495.287594166992.57952244011-0.9180900050825.86989072474-4.677572513267.742299823190.1925685923951.08271025627-0.437884503020.09342211376780.0147612618289-0.138811872337-0.0406842147098-0.123929267067-0.3397713810610.8634773447230.1290318485170.03380448620231.41084884351-0.1767091507781.14335666993179.40571309449.762084067974.6591467371
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 353 )EA333 - 3531 - 21
22chain 'E' and (resid 354 through 393 )EA354 - 39322 - 61
33chain 'E' and (resid 394 through 437 )EA394 - 43762 - 105
44chain 'E' and (resid 438 through 451 )EA438 - 451106 - 119
55chain 'E' and (resid 452 through 494 )EA452 - 494120 - 162
66chain 'E' and (resid 495 through 516 )EA495 - 516163 - 184
77chain 'E' and (resid 517 through 529 )EA517 - 529185 - 197
88chain 'H' and (resid 1 through 91 )HC1 - 911 - 91
99chain 'H' and (resid 92 through 108 )HC92 - 10892 - 108
1010chain 'H' and (resid 109 through 142 )HC109 - 142109 - 139
1111chain 'H' and (resid 143 through 224 )HC143 - 224140 - 221
1212chain 'L' and (resid 1 through 38 )LD1 - 381 - 38
1313chain 'L' and (resid 39 through 75 )LD39 - 7539 - 75
1414chain 'L' and (resid 76 through 114 )LD76 - 11476 - 114
1515chain 'L' and (resid 115 through 151 )LD115 - 151115 - 151
1616chain 'L' and (resid 152 through 161 )LD152 - 161152 - 161
1717chain 'L' and (resid 162 through 215 )LD162 - 215162 - 215
1818chain 'A' and (resid 333 through 353 )AE333 - 3531 - 21
1919chain 'A' and (resid 354 through 380 )AE354 - 38022 - 48
2020chain 'A' and (resid 381 through 393 )AE381 - 39349 - 61
2121chain 'A' and (resid 394 through 421 )AE394 - 42162 - 89
2222chain 'A' and (resid 422 through 437 )AE422 - 43790 - 105
2323chain 'A' and (resid 438 through 451 )AE438 - 451106 - 119
2424chain 'A' and (resid 452 through 469 )AE452 - 469120 - 137
2525chain 'A' and (resid 470 through 494 )AE470 - 494138 - 162
2626chain 'A' and (resid 495 through 506 )AE495 - 506163 - 174
2727chain 'A' and (resid 507 through 516 )AE507 - 516175 - 184
2828chain 'A' and (resid 517 through 528 )AE517 - 528185 - 196
2929chain 'B' and (resid 1 through 51 )BG1 - 511 - 51
3030chain 'B' and (resid 52 through 67 )BG52 - 6752 - 67
3131chain 'B' and (resid 68 through 91 )BG68 - 9168 - 91
3232chain 'B' and (resid 92 through 108 )BG92 - 10892 - 108
3333chain 'B' and (resid 109 through 127 )BG109 - 127109 - 127
3434chain 'B' and (resid 128 through 142 )BG128 - 142128 - 139
3535chain 'B' and (resid 143 through 183 )BG143 - 183140 - 180
3636chain 'B' and (resid 184 through 208 )BG184 - 208181 - 205
3737chain 'B' and (resid 209 through 224 )BG209 - 224206 - 221
3838chain 'C' and (resid 1 through 114 )CH1 - 1141 - 114
3939chain 'C' and (resid 115 through 215 )CH115 - 215115 - 215
4040chain 'D' and (resid 333 through 364 )DI333 - 3641 - 32
4141chain 'D' and (resid 365 through 421 )DI365 - 42133 - 89
4242chain 'D' and (resid 422 through 469 )DI422 - 46990 - 137
4343chain 'D' and (resid 470 through 494 )DI470 - 494138 - 162
4444chain 'D' and (resid 495 through 528 )DI495 - 528163 - 196
4545chain 'F' and (resid 1 through 108 )FK1 - 1081 - 108
4646chain 'F' and (resid 109 through 127 )FK109 - 127109 - 127
4747chain 'F' and (resid 128 through 224 )FK128 - 224128 - 220
4848chain 'G' and (resid 1 through 114 )GL1 - 1141 - 114
4949chain 'G' and (resid 115 through 215 )GL115 - 215115 - 215

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