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- PDB-7n6e: TCR peptide HLA-A2 complex -

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Basic information

Entry
Database: PDB / ID: 7n6e
TitleTCR peptide HLA-A2 complex
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • MHC class I antigen
  • Spike protein S1
  • TRAV12-1 TCR-alpha
  • TRBV19 TCR beta
KeywordsIMMUNE SYSTEM/VIRAL PROTEIN / T cell receptor / Human Leucocyte Antigen / SARS-CoV-2 / IMMUNE SYSTEM-VIRAL PROTEIN complex
Function / homology
Function and homology information


antigen processing and presentation / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / lumenal side of endoplasmic reticulum membrane / Endosomal/Vacuolar pathway ...antigen processing and presentation / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / lumenal side of endoplasmic reticulum membrane / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / regulation of erythrocyte differentiation / peptide antigen assembly with MHC class I protein complex / response to molecule of bacterial origin / regulation of iron ion transport / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / cellular response to iron ion / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / negative regulation of neurogenesis / peptide antigen assembly with MHC class II protein complex / positive regulation of receptor-mediated endocytosis / MHC class II protein complex / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / recycling endosome membrane / specific granule lumen / phagocytic vesicle membrane / peptide antigen binding / positive regulation of cellular senescence / antigen processing and presentation of exogenous peptide antigen via MHC class II / negative regulation of epithelial cell proliferation / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Interferon gamma signaling / positive regulation of immune response / Modulation by Mtb of host immune system / sensory perception of smell / positive regulation of T cell activation / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / MHC class II protein complex binding / late endosome membrane / T cell differentiation in thymus / ER-Phagosome pathway / iron ion transport / early endosome membrane / protein refolding / protein homotetramerization / Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / intracellular iron ion homeostasis / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / amyloid fibril formation / 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 / learning or memory / host cell surface receptor binding / immune response / Amyloid fiber formation / lysosomal membrane / fusion of virus membrane with host plasma membrane / external side of plasma membrane / endoplasmic reticulum lumen / Golgi membrane / focal adhesion / fusion of virus membrane with host endosome membrane / viral envelope / Neutrophil degranulation / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / structural molecule activity / Golgi apparatus / cell surface / endoplasmic reticulum / protein homodimerization activity / extracellular space
Similarity search - Function
MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / 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 / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
Spike glycoprotein / Beta-2-microglobulin / MHC class I antigen
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsChaurasia, P. / Rossjohn, J. / Petersen, J.
CitationJournal: J.Biol.Chem. / Year: 2021
Title: Structural basis of biased T cell receptor recognition of an immunodominant HLA-A2 epitope of the SARS-CoV-2 spike protein.
Authors: Chaurasia, P. / Nguyen, T.H.O. / Rowntree, L.C. / Juno, J.A. / Wheatley, A.K. / Kent, S.J. / Kedzierska, K. / Rossjohn, J. / Petersen, J.
History
DepositionJun 8, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 28, 2021Provider: repository / Type: Initial release
Revision 1.1Aug 25, 2021Group: Database references / Refinement description
Category: citation / citation_author ...citation / citation_author / database_2 / refine_hist
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _refine_hist.d_res_high
Revision 1.2Sep 22, 2021Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3Oct 18, 2023Group: 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: MHC class I antigen
B: Beta-2-microglobulin
C: Spike protein S1
D: MHC class I antigen
E: Beta-2-microglobulin
F: Spike protein S1
G: TRAV12-1 TCR-alpha
I: TRAV12-1 TCR-alpha
H: TRBV19 TCR beta
J: TRBV19 TCR beta


Theoretical massNumber of molelcules
Total (without water)190,55310
Polymers190,55310
Non-polymers00
Water0
1
A: MHC class I antigen
B: Beta-2-microglobulin
C: Spike protein S1
I: TRAV12-1 TCR-alpha
J: TRBV19 TCR beta


Theoretical massNumber of molelcules
Total (without water)95,2775
Polymers95,2775
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: MHC class I antigen
E: Beta-2-microglobulin
F: Spike protein S1
G: TRAV12-1 TCR-alpha
H: TRBV19 TCR beta


Theoretical massNumber of molelcules
Total (without water)95,2775
Polymers95,2775
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)63.832, 95.131, 168.755
Angle α, β, γ (deg.)90.000, 100.182, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 20 or resid 23...
d_2ens_1(chain "D" and (resid 1 through 16 or (resid 17...
d_1ens_2(chain "B" and (resid 1 through 37 or (resid 38...
d_2ens_2(chain "E" and (resid 1 through 57 or (resid 58...
d_1ens_3chain "C"
d_2ens_3chain "F"
d_1ens_4(chain "G" and (resid 1 through 2 or resid 4...
d_2ens_4(chain "I" and ((resid 1 through 2 and (name N...
d_1ens_5(chain "H" and (resid 3 through 13 or (resid 14...
d_2ens_5(chain "J" and (resid 3 through 14 or resid 16...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLYPROA1 - 20
d_12ens_1ILEGLYA23 - 175
d_13ens_1GLUGLUA177 - 251
d_14ens_1ARGTRPA253 - 271
d_21ens_1GLYPROD1 - 20
d_22ens_1ILEGLYD23 - 175
d_23ens_1GLUGLUD177 - 222
d_24ens_1GLNGLUD226 - 254
d_25ens_1ARGTRPD256 - 274
d_11ens_2ILETHRB1 - 68
d_12ens_2PHEMETB70 - 99
d_21ens_2ILETHRE1 - 68
d_22ens_2PHEMETE70 - 99
d_11ens_3TYRLEUC1 - 9
d_21ens_3TYRLEUF1 - 9
d_11ens_4ARGLYSG1 - 2
d_12ens_4VALASNG4 - 91
d_13ens_4ASNLEUG93 - 120
d_14ens_4ASPSERG122 - 138
d_15ens_4THRASNG140 - 175
d_16ens_4SERALAG177 - 180
d_17ens_4ALASERG182 - 198
d_21ens_4ARGLYSH1 - 2
d_22ens_4VALASNH4 - 91
d_23ens_4ASNLEUH93 - 120
d_24ens_4ASPSERH122 - 138
d_25ens_4THRASNH140 - 175
d_26ens_4SERALAH177 - 180
d_27ens_4ALASERH182 - 198
d_11ens_5GLYLYSI1 - 12
d_12ens_5GLYALAI14 - 59
d_13ens_5GLYLEUI61 - 110
d_14ens_5ASPSERI112 - 127
d_15ens_5ALAALAI129 - 239
d_21ens_5GLYLYSJ1 - 12
d_22ens_5GLYALAJ14 - 59
d_23ens_5GLYLEUJ61 - 110
d_24ens_5ASPSERJ112 - 127
d_25ens_5ALAALAJ129 - 239

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4
ens_5

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Components

#1: Protein MHC class I antigen / HLA-A*02:01


Mass: 32125.473 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-A / Production host: Escherichia coli (E. coli) / References: UniProt: Q861F7
#2: Protein Beta-2-microglobulin / Beta-2 microglobulin


Mass: 11879.356 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli (E. coli) / References: UniProt: P61769
#3: Protein/peptide Spike protein S1


Mass: 1151.377 Da / Num. of mol.: 2 / Fragment: epitope YLQPRTFLL (UNP residues 269-277) / Source method: obtained synthetically
Source: (synth.) Severe acute respiratory syndrome coronavirus 2
References: UniProt: P0DTC2
#4: Protein TRAV12-1 TCR-alpha


Mass: 22680.018 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#5: Protein TRBV19 TCR beta


Mass: 27440.434 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)

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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: 2.65 Å3/Da / Density % sol: 53.52 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 8
Details: 20% PEG3350, 0.2 M sodium thiocyanate, 100 mM Tris-Cl

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95365 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 10, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95365 Å / Relative weight: 1
ReflectionResolution: 3.2→47.85 Å / Num. obs: 31387 / % possible obs: 95.4 % / Redundancy: 2.5 % / Biso Wilson estimate: 53.86 Å2 / CC1/2: 0.842 / Rmerge(I) obs: 0.183 / Rpim(I) all: 0.168 / Rrim(I) all: 0.259 / Net I/σ(I): 4.16
Reflection shellResolution: 3.2→3.37 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.629 / Mean I/σ(I) obs: 1.4 / Num. unique obs: 3149 / CC1/2: 0.381 / Rpim(I) all: 0.628 / Rrim(I) all: 0.889 / % possible all: 96.17

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entries 6VRM & 3GSO

6vrm

3gso


Resolution: 3.2→47.85 Å / SU ML: 0.4991 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 30.0272
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2941 1994 6.36 %
Rwork0.2389 29365 -
obs0.2424 31359 94.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 56.92 Å2
Refinement stepCycle: LAST / Resolution: 3.2→47.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12993 0 0 0 12993
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.001713336
X-RAY DIFFRACTIONf_angle_d0.480418135
X-RAY DIFFRACTIONf_chiral_restr0.03931917
X-RAY DIFFRACTIONf_plane_restr0.00342385
X-RAY DIFFRACTIONf_dihedral_angle_d12.35154779
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.839363330303
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.62747239221
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.256578909776
ens_4d_2GX-RAY DIFFRACTIONTorsion NCS0.898639464388
ens_5d_2IX-RAY DIFFRACTIONTorsion NCS0.760528897261
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2-3.280.38191450.31812110X-RAY DIFFRACTION96.29
3.28-3.370.35291410.30072126X-RAY DIFFRACTION95.53
3.37-3.470.35481460.30352100X-RAY DIFFRACTION96.6
3.47-3.580.34811500.27562098X-RAY DIFFRACTION95.78
3.58-3.710.3061370.26492104X-RAY DIFFRACTION96.14
3.71-3.860.30751420.252108X-RAY DIFFRACTION95.91
3.86-4.030.32931490.2462094X-RAY DIFFRACTION95.37
4.03-4.240.27081440.22952109X-RAY DIFFRACTION94.82
4.24-4.510.27151380.20522068X-RAY DIFFRACTION95.05
4.51-4.860.26891380.19632096X-RAY DIFFRACTION94.42
4.86-5.340.27381410.21252089X-RAY DIFFRACTION94.25
5.35-6.120.24331430.22652074X-RAY DIFFRACTION93.9
6.12-7.70.29951390.24252095X-RAY DIFFRACTION93.43
7.7-47.850.24591410.20722094X-RAY DIFFRACTION91.71
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)
13.470714500970.1161411482411.471941017482.253192787631.433493814232.910375062580.0565146635003-0.4008224497090.0460961087618-0.1571952076960.343689887088-0.04556237895620.01150056541610.523954977429-0.05073736576470.350338942531-0.1292618545560.1332648923150.41438592368-0.08597175224280.414743527108-4.99531675953-21.993777541853.2513847242
24.086104865240.9565841662742.434007210942.310338535591.149669535313.02500977830.758281483751-0.401061523474-0.826505164050.688249856803-0.221115740325-0.2271034534651.28927419462-0.133355066732-0.8535888139510.635352818881-0.0256500261893-0.2468232867080.4623269969860.1280278690080.84755598251919.9551292955-30.408979350976.1704637131
34.38115225245-0.127174766270.13014639313.01367372654-0.7627658710593.360941691010.001324168093750.0610360563633-0.00158231584682-0.143695640248-0.502707790852-1.094267966070.390519594130.632105350703-0.08963681446320.302705512442-0.173636978624-0.05525244292510.6685194602280.13818831630.6519448800818.8194934292-16.516059100568.4803161241
44.10081502929-0.792041923220.6228992167351.16219983785-0.6801367996531.233714979080.2153413824350.4673131671190.998723810073-0.156248947256-0.47465114207-1.17504257017-0.01680446586470.524754969910.2144948394270.3281701720880.07789925220810.02947832781550.3745653784320.2222955207121.0924158266216.2548149763-10.496121287964.5676507295
51.88742530081-0.311670282208-1.202776953861.82298078641-0.2506843389651.32084746728-0.1000887583240.6867126201390.916123523629-0.467881157373-0.344243502079-1.25297370969-0.2842260045020.5062660672520.3187695464030.9541966852120.2534312676120.3479823116070.5900534415360.4419672903311.4676698921419.696461917-7.8906866278457.5813378543
62.72160131931-1.096095461140.7729125462012.065756493710.7571845172122.647432518710.05660412319760.5343192606250.346491145778-0.143226617848-0.315896394969-0.330398941801-0.08935444047990.2992626211020.1283787284880.1918247595780.03217262247070.09246409179360.715446162920.1537564246980.6200208409811.548412569-15.988091970261.7918958084
74.46512668136-0.2995574289561.031034543150.2546085871240.1875628593792.98034752154-0.123057171528-0.09532564798421.39091713412-0.386058493967-0.233717302987-1.445410259530.03825789291060.3956196869470.2391813598570.5205638885030.0800705151246-0.09255436001940.4605608255610.01441852010221.2117049625121.4378957523-8.4837177151171.277578334
81.41418001235-0.413781238673-1.053711517420.9697491111140.2174341221442.020620941110.09502332161880.02329920607980.14621780836-0.100995946076-0.0167767649124-0.0862493664753-0.09752610021440.2834566655890.2918198235460.118248476634-0.02454308469980.07767458058070.4109879625090.2800520200840.272545443979-10.6367090773-23.223029987148.0635192088
93.34226235707-0.0603794879803-1.10150182261.97115105776-1.124657247611.956941618180.122612736720.0171976041403-0.6550279726510.2705380235960.210188028310.1756996597540.578288754346-0.5752064298730.02777836854070.435719905879-0.0971038811476-0.2834951891790.5190227695350.2296129515690.5776625433780.85710930669218.158461950651.7060977047
102.035302975180.508701990516-1.713434895580.5130580312-0.211399576861.573750376720.06792259485050.6621097991670.249694513006-0.3256399590710.1341508130820.3391165593570.048629058084-0.5175788610810.2849836827120.788869233419-0.111787578629-0.5045320357340.546548391360.1959258264471.11626149877-5.1165429844120.278160011341.7612007028
113.435766853690.343967969301-0.5438980241821.12871819514-1.173022755391.87107548182-0.0767213190935-0.490064603227-0.0967590756342-0.01536221997650.1756689285860.1533612780240.0321071288731-0.4746269887620.1438769231130.405493322992-0.108461564334-0.242189848660.373132381691-0.004766756430380.4669116549339.262783383719.809503167151.9643211693
123.70178199792.01910775575-0.5834453026523.20100537041-1.070923473082.096555963480.125015771138-0.7900640071620.1550308399390.533691406729-0.4953764135320.108014759379-0.583738565997-0.2069202641740.05749210596070.278003760799-0.169264140883-0.09806777337610.470187269064-0.08159701143180.2485332916115.682405307623.817005134363.0227324782
133.615853973240.759164843026-0.07339206859591.38736236665-0.2981724699271.175993551580.15423914028-0.1170982243370.4828981820080.0771879498762-0.1615857558560.051237582863-0.3113315559870.0256650959309-0.03048943022460.577715999981-0.11389608561-0.2139009639770.183341338932-0.068218819720.43620235846913.006284906829.777969273152.101276704
143.497493613010.685732363673-1.123146687221.05347829655-0.9183472700673.087991161480.782131641046-0.6341349701510.8294692247980.3003201216690.0922620888594-0.212508665226-0.742061253004-0.00476778338291-0.1595604627650.7190784299950.2421464335880.04409272894450.645010603669-0.466120590860.878563859465-17.347327386230.466842235774.4649826988
155.219926745580.22706410076-2.926972895661.64814688457-0.4810205566066.636969375090.247181119584-0.4461721980050.441461712716-0.0828236778660.2133662885520.348695382066-0.190986924017-0.286451532428-0.1377376458880.5193925321680.185823074305-0.2850684337330.546829823592-0.2242718729930.803128876945-16.236816403925.244490844771.3239733748
164.568877859690.894392769827-1.522785251651.96310549729-0.788724473581.437392017970.784453676135-0.93084253791.28010653839-0.01791081018210.2172159919340.225466466016-1.405942800690.229865791887-0.8095372042971.214558173440.1732450711110.1094047575990.81622575115-0.4343250088281.04043921553-19.691231331437.047473066579.4996278488
172.85806198363-3.76793909255-0.4372961170795.18093557460.05960201006771.38900766162-0.05382628776-0.219978720671-0.3875788606380.188644896244-0.0332445033790.3884310452670.01257900939930.2398085279790.06482829190080.124205702787-0.1726009328750.05965414527420.6435571339880.04133068043410.298531709459-3.5524748607212.570483747270.5277940088
183.797340525290.05381699403250.226061275220.0263623919187-0.2003926125671.87845031310.02674988287990.708987505227-0.866668205894-0.304614845012-0.5726703569781.16471719569-0.238881003843-0.61000701372-0.1357105438390.4542090504330.178685789476-0.1603260850930.526680258811-0.2836323286061.15762236789-18.074223573512.77103140563.1954356517
194.74466742918-1.74906307854-0.179305684670.939688823674-0.564314743631.705421059110.009417841168810.670896560795-0.3141054233-0.221847596321-0.3065108092910.696652369972-0.199086727093-0.5309245306860.04437029962690.4064647362090.338498134542-0.1580993402780.726605862062-0.1787755496870.478706008343-9.0534270987416.490125619860.9908313862
209.446828132492.727249830121.125317816893.94242636801-2.73079518775.871903081910.13646845744-0.368960135852-1.15793536356-0.2578121001660.1644920465531.0658129-0.0366978535845-1.27745715128-0.3104648730040.725187032020.25916353488-0.4626430056461.38630345425-0.09685248390682.07532485847-32.189531811410.653373950569.5933681461
212.43298442731-0.737652501780.897321576290.268178471917-0.620499696193.110416085880.117076061791-0.229662471703-1.30416756631-0.244308022757-0.06161086124291.093192248150.087473977142-0.3667029700710.02712199716570.322896787350.0817644471447-0.123084887590.478081487709-0.08740213724831.12197905731-11.28344451274.8877586171469.3503397914
224.87591930682-0.7938511911082.045296652450.5815639573060.06282649931822.9228148714-0.0073976436918-0.714519881199-0.403006798319-0.06684418098820.2711425042781.20991647857-0.481801847648-0.604149990125-0.03487117250490.7160503657680.1276199169540.2038757388450.6126162103860.3910015496161.26907336705-21.686163892613.401747081273.4927658933
232.142153081110.3317352972130.9489615668651.934897218391.237049640811.783681361540.0524189413508-0.375528382107-0.05276161064230.268711112416-0.0303496529746-0.1405795894550.139602367774-0.274475478028-0.2453232923380.385327227579-0.203445247049-0.1190156780340.313587129347-0.1016888940480.13709221921113.279482589223.504195609746.9548724887
241.739475179050.418018520022-0.3849499164940.592613860516-0.6440508415690.7474309526380.2956511797170.339413293828-0.00362848441058-0.2546019251960.01949672499340.09233829559650.165121188594-0.07989382332270.4265020336930.596681437185-0.128079562817-0.1434285009380.127358341830.1646005665640.15004280385128.77176083536.528774745432.9518912702
253.157784297740.7287951776110.2457346424610.520198995921-0.1443512000011.8076006124-0.0226382814284-0.5865326375820.05358825259630.389792714767-0.133707322526-0.118614854311-0.305724700795-0.228741191093-0.1574229855010.506194030572-0.0615485678007-0.1618122227750.2360089006340.06381797299650.21790048630128.990809067635.721317852239.2213290538
267.44969638121.45642235131-2.641036770812.33842993967-1.36503464891.67516423242-0.249388623226-0.1231292385370.1185087904610.272702638766-0.0669935982419-0.407326546911-0.265353661891-0.000442890031173-0.2026663198880.481236079703-0.00645093018405-0.105323806690.191210931489-0.06989790360460.081842560653949.312995034343.33353117626.5089278236
273.974541150450.482368173788-1.555125098021.99116601007-0.130079603712.79683417395-0.1467797270870.743415298455-0.389945758519-0.283031359522-0.0261256999883-0.016589083206-0.299125077561-0.439914505136-0.02483019237110.432803014255-0.191963289211-0.09116133083870.308143290160.09668895866990.44494723185255.389972412737.369446149813.0290120594
282.066150013550.423074774630.6061117634691.367857731120.1875547674860.7948910697370.209616682002-0.087403633050.08315045816030.102801615777-0.214689317754-0.01424156451320.2310745852830.0604616063734-0.1195675745310.528049875649-0.086001892099-0.09198724564090.157487516644-0.05013866958330.473605977786-26.0687562764-35.497375772537.1365592163
294.610600385351.485516643122.231697274321.054991434230.9770679073851.787018967330.233253372599-0.315497986407-0.167084476260.215492391982-0.1779734840350.09863875935260.516221603528-0.341777528073-0.4761892379980.620428607938-0.218839442744-0.1777338926320.1792285985520.0003061178913940.115833505167-46.2948988623-42.318934006326.7678398883
302.927461938740.5624916606920.05580786050311.653308202770.5677939036631.741319147590.1244560663540.2895878643290.192480591243-0.112658076278-0.1749728504040.0477400751840.0812875345385-0.133710082196-0.02029117485720.41216431388-0.101759374014-0.03285974253940.1328021037350.0544258105860.411573964428-52.7746664325-35.08899602413.4693042457
313.348229570850.154544439868-1.011039762682.751512761480.2836596487391.6029559931-0.4841554256230.181211506523-0.503031517324-0.1049958176710.221459908510.3847867714450.545203425777-0.1039668338850.1107769592830.466739921157-0.00208140672605-0.1082968742330.209985748528-0.01427413182950.56291696353225.11122678314.946514648828.3459331509
322.066513388610.260846225187-1.252661868391.612344125840.1202297751521.20051003058-0.1424160838480.410716769406-0.5275245283210.1308650904050.0362418144245-0.07519809488110.3377105355470.04380978064280.1065375903880.336374253540.0505794159746-0.01385110669510.293499322047-0.04763941722380.52017774626128.441689972414.765280962925.06585277
332.40799107430.658000580026-0.1615380109772.22521273935-0.03051563336831.01690321673-0.03495877400050.123619315978-0.3709959627770.0185427294545-0.164176032493-0.3653714376470.2057640813540.0212739109928-0.002511231906310.324468502927-0.03031037328950.03199412814460.193624500553-0.1079222871710.37038204150255.121474529124.754313625418.6166107185
341.0987975185-0.0461041108504-0.3926010284011.97058004310.0389647854582.01123586668-0.04815611614360.484483835016-0.847640686909-0.439119047686-0.194518062999-0.296838190140.384508743249-0.2242897485760.1448434045490.604854006347-0.07248104471220.06977343985050.318801909306-0.1487903649470.73015821561149.20859495459.5098451930412.4848521303
350.270556666508-0.42132667284-0.1402946677541.678986323320.9042698213370.5319307512370.03031003302990.04411480442110.374851107524-0.175176107007-0.16679176697-0.257897998451-0.659560718143-0.131843528247-0.2026291151170.6295652211690.0221007613657-0.1811152085480.0735528734843-0.1938085258220.998114913539-26.7307859104-12.267271371329.5846322934
361.659409251060.167223806434-0.2643435871581.60464664547-0.5701391224340.9584403580790.06801556032290.1539839662-0.0648944416266-0.201952655321-0.108899709243-0.538812531537-0.2396663985840.3352223093050.0370043551480.548002885364-0.1412339112540.08885824579820.216810434395-0.03979706092480.783199746666-15.6189108899-17.095894426530.5303191353
370.5377673852490.427938260596-0.1459377621961.78428480609-0.5380788928190.975402518941-0.425071680433-0.008633275904990.112585132801-0.1036381172440.0167532270032-0.182476141667-0.128414601625-0.03066016730180.1198399835330.806996155912-0.00944243084157-0.2508455873930.1505938082230.002318237294290.976615823986-20.269013921-10.041844360927.602616795
380.3828743831920.0001460733142710.04058294677010.6460054530560.02423192815670.8442025624180.0659455851007-0.131829415950.260349514230.37896528055-0.139341672030.00880869140902-0.272357106764-0.000949910892605-0.1044008810180.523771258878-0.1092842747790.06183447909360.0735081303496-0.1518305193040.632050706423-25.6900662341-19.734817558636.7816752259
390.1052530445970.105458179046-0.09787365901570.312866758726-0.05218336704280.0935012689743-0.04654764768340.01492187672530.188327537014-0.01338229369060.08684891206320.01163820171080.01168497368410.01016783424870.2375825399140.6462495293830.0342388000457-0.2125975451730.03622546356320.1194481877140.789781708096-33.972447449-12.451773381911.5987190865
401.804683706261.19736565251-0.4712701534883.027261658560.1483067483211.17031847146-0.04522144092240.1193086178340.2329091308930.03325193432660.02545068251630.7580573340150.154624713138-0.324526452617-0.4092371127290.440323839705-0.0849240405011-0.1389421546240.3157829092880.1724127894520.452473004521-58.2746307416-27.741196851917.4442111914
410.7550876542250.5766484952630.6562496104421.7094240193-0.7074300127641.71925273685-0.0780232273851-0.08847876727730.4316362140370.18549403836-0.3580327107560.371794462553-0.004909212652360.0425973971008-0.1254594179220.617387024978-0.0226279816493-0.03825292066820.131412328065-0.04320734104350.667535701654-48.7584214801-19.604382992625.3490562732
421.52983752727-0.762318726085-0.4222869587761.70961405883-0.8925076948615.5354361486-0.09742257977540.2037458014990.69002649228-0.316222266306-0.439121999692-0.386312641627-0.009735323360090.4734413930760.04814664582630.575178929599-0.03262182368590.05834344434020.2499473906020.09466686848520.649179448619-38.0442248744-23.866609242410.9244493659
430.3667330167160.2895828408270.2823619161410.3922575501920.3265051134440.2637448649570.111549557434-0.06292337509760.3329217008540.290290127083-0.2836304146240.585022688707-0.0269068266964-0.163072806275-0.4759965835360.857997951107-0.0151195698375-0.06259214013960.0606006610541-0.02639029022760.624652914168-57.3993781741-22.443126728723.1778236544
440.2777623261180.0570270200654-0.05375089505131.24098987773-0.1765489714330.491001498449-0.2960780000110.07862254609240.4091964964240.04420655143840.01601100582750.121692079547-0.0397926188409-0.0595475291509-0.3716395603840.76907991894-0.0605225096337-0.2368161460550.05467590387690.07178813062790.947321063482-46.3578487853-8.0527429519614.4610627603
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 174 )AA1 - 1741 - 174
22chain 'A' and (resid 175 through 274 )AA175 - 274175 - 271
33chain 'B' and (resid 1 through 19 )BB1 - 191 - 19
44chain 'B' and (resid 20 through 43 )BB20 - 4320 - 43
55chain 'B' and (resid 44 through 53 )BB44 - 5344 - 53
66chain 'B' and (resid 54 through 71 )BB54 - 7154 - 71
77chain 'B' and (resid 72 through 99 )BB72 - 9972 - 99
88chain 'C' and (resid 1 through 9 )CC1 - 91 - 9
99chain 'D' and (resid 1 through 37 )DD1 - 371 - 37
1010chain 'D' and (resid 38 through 56 )DD38 - 5638 - 56
1111chain 'D' and (resid 57 through 118 )DD57 - 11857 - 118
1212chain 'D' and (resid 119 through 137 )DD119 - 137119 - 137
1313chain 'D' and (resid 138 through 174 )DD138 - 174138 - 174
1414chain 'D' and (resid 175 through 230 )DD175 - 230175 - 230
1515chain 'D' and (resid 231 through 250 )DD231 - 250231 - 250
1616chain 'D' and (resid 251 through 274 )DD251 - 274251 - 274
1717chain 'E' and (resid 1 through 8 )EE1 - 81 - 8
1818chain 'E' and (resid 9 through 53 )EE9 - 539 - 53
1919chain 'E' and (resid 54 through 71 )EE54 - 7154 - 71
2020chain 'E' and (resid 72 through 77 )EE72 - 7772 - 77
2121chain 'E' and (resid 78 through 90 )EE78 - 9078 - 90
2222chain 'E' and (resid 91 through 99 )EE91 - 9991 - 99
2323chain 'F' and (resid 1 through 9 )FF1 - 91 - 9
2424chain 'G' and (resid 1 through 49 )GG1 - 491 - 43
2525chain 'G' and (resid 50 through 121 )GG50 - 12144 - 101
2626chain 'G' and (resid 122 through 135 )GG122 - 135102 - 115
2727chain 'G' and (resid 136 through 218 )GG136 - 218116 - 198
2828chain 'I' and (resid 1 through 121 )IH1 - 1211 - 101
2929chain 'I' and (resid 122 through 135 )IH122 - 135102 - 115
3030chain 'I' and (resid 136 through 219 )IH136 - 219116 - 199
3131chain 'H' and (resid 3 through 75 )HI3 - 751 - 61
3232chain 'H' and (resid 76 through 136 )HI76 - 13662 - 119
3333chain 'H' and (resid 137 through 227 )HI137 - 227120 - 210
3434chain 'H' and (resid 228 through 256 )HI228 - 256211 - 239
3535chain 'J' and (resid 3 through 44 )JJ3 - 441 - 35
3636chain 'J' and (resid 45 through 75 )JJ45 - 7536 - 61
3737chain 'J' and (resid 76 through 99 )JJ76 - 9962 - 84
3838chain 'J' and (resid 100 through 121 )JJ100 - 12185 - 104
3939chain 'J' and (resid 122 through 136 )JJ122 - 136105 - 119
4040chain 'J' and (resid 137 through 163 )JJ137 - 163120 - 146
4141chain 'J' and (resid 164 through 184 )JJ164 - 184147 - 167
4242chain 'J' and (resid 185 through 200 )JJ185 - 200168 - 183
4343chain 'J' and (resid 201 through 227 )JJ201 - 227184 - 210
4444chain 'J' and (resid 228 through 256 )JJ228 - 256211 - 239

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