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- PDB-9ek7: Crystal structure of MAIT TCR in complex with MR1-5FdU -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 9ek7
TitleCrystal structure of MAIT TCR in complex with MR1-5FdU
Components
  • Beta-2-microglobulin
  • Major histocompatibility complex class I-related gene protein
  • TCR alpha
  • TCR beta
KeywordsIMMUNE SYSTEM / receptor
Function / homology
Function and homology information


positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / : / : / positive regulation of receptor binding / early endosome lumen ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / : / : / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / negative regulation of receptor binding / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / MHC class II protein complex / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / response to molecule of bacterial origin / HFE-transferrin receptor complex / T cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / antigen processing and presentation of exogenous peptide antigen via MHC class II / MHC class I protein complex / positive regulation of immune response / peptide antigen binding / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / positive regulation of receptor-mediated endocytosis / multicellular organismal-level iron ion homeostasis / positive regulation of T cell activation / cellular response to nicotine / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / Interferon gamma signaling / MHC class II protein complex binding / positive regulation of protein binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / iron ion transport / T cell differentiation in thymus / ER-Phagosome pathway / protein refolding / early endosome membrane / defense response to Gram-negative bacterium / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / Golgi membrane / external side of plasma membrane / lysosomal membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
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, 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 / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
ACETATE ION / THYMIDINE / : / Beta-2-microglobulin / Major histocompatibility complex class I-related gene protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.15 Å
AuthorsAwad, W. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2025
Title: Mitochondria regulate MR1 protein expression and produce self-metabolites that activate MR1-restricted T cells.
Authors: Prota, G. / Berloffa, G. / Awad, W. / Vacchini, A. / Chancellor, A. / Schaefer, V. / Constantin, D. / Littler, D.R. / Colombo, R. / Nosi, V. / Mori, L. / Rossjohn, J. / De Libero, G.
History
DepositionDec 1, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 7, 2025Provider: repository / Type: Initial release
Revision 1.1May 21, 2025Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Major histocompatibility complex class I-related gene protein
B: TCR alpha
C: Major histocompatibility complex class I-related gene protein
D: TCR alpha
E: TCR beta
F: Beta-2-microglobulin
G: TCR beta
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)189,62025
Polymers188,1008
Non-polymers1,52017
Water17,402966
1
A: Major histocompatibility complex class I-related gene protein
B: TCR alpha
G: TCR beta
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,81813
Polymers94,0504
Non-polymers7689
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10190 Å2
ΔGint-68 kcal/mol
Surface area36510 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
D: TCR alpha
E: TCR beta
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,80212
Polymers94,0504
Non-polymers7528
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10350 Å2
ΔGint-49 kcal/mol
Surface area35610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)217.587, 70.528, 144.227
Angle α, β, γ (deg.)90.000, 104.680, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z

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Components

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Protein , 4 types, 8 molecules ACBDEGFH

#1: Protein Major histocompatibility complex class I-related gene protein / MHC class I-related gene protein / Class I histocompatibility antigen-like protein


Mass: 31711.670 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: MR1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q95460
#2: Protein TCR alpha


Mass: 22781.268 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)
#3: Protein TCR beta


Mass: 27677.760 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)
#4: Protein Beta-2-microglobulin


Mass: 11879.356 Da / Num. of mol.: 2 / Fragment: UNP residues 21-119
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

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Non-polymers , 7 types, 983 molecules

#5: Chemical ChemComp-YC6 / 1-(2-deoxy-alpha-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione


Mass: 256.212 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H12N2O6 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H3O2
#8: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#9: Chemical ChemComp-THM / THYMIDINE / DEOXYTHYMIDINE / 2'-DEOXYTHYMIDINE


Type: DNA OH 5 prime terminus / Mass: 242.229 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H14N2O5 / Feature type: SUBJECT OF INVESTIGATION
#10: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 966 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.9 Å3/Da / Density % sol: 57.62 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / Details: PEG3350, sodium acetate, BTP

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.953664004803 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 18, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.953664004803 Å / Relative weight: 1
ReflectionResolution: 2.15→49.74 Å / Num. obs: 115230 / % possible obs: 99.77 % / Redundancy: 4.4 % / Biso Wilson estimate: 39.47 Å2 / CC1/2: 0.996 / Net I/σ(I): 8.3
Reflection shellResolution: 2.15→2.23 Å / Num. unique obs: 11423 / CC1/2: 0.604

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.15→49.74 Å / SU ML: 0.268 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.4998
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2065 5761 5 %
Rwork0.1776 109349 -
obs0.1791 115110 99.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 48.68 Å2
Refinement stepCycle: LAST / Resolution: 2.15→49.74 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12648 0 99 966 13713
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.001813379
X-RAY DIFFRACTIONf_angle_d0.532218261
X-RAY DIFFRACTIONf_chiral_restr0.04161955
X-RAY DIFFRACTIONf_plane_restr0.00392391
X-RAY DIFFRACTIONf_dihedral_angle_d19.4444821
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.15-2.170.32361770.27173590X-RAY DIFFRACTION99.37
2.17-2.20.29791700.26853726X-RAY DIFFRACTION99.69
2.2-2.230.31841860.25443573X-RAY DIFFRACTION99.71
2.23-2.260.27831820.25373596X-RAY DIFFRACTION99.87
2.26-2.280.30682050.25673639X-RAY DIFFRACTION99.74
2.28-2.320.28961890.25933573X-RAY DIFFRACTION99.79
2.32-2.350.3112170.25833633X-RAY DIFFRACTION99.9
2.35-2.380.26771980.25243613X-RAY DIFFRACTION99.92
2.38-2.420.28442110.233623X-RAY DIFFRACTION99.95
2.42-2.460.24091730.22553629X-RAY DIFFRACTION99.84
2.46-2.50.26611830.22323621X-RAY DIFFRACTION99.79
2.5-2.550.26022060.21893630X-RAY DIFFRACTION99.84
2.55-2.60.27711690.21443698X-RAY DIFFRACTION99.95
2.6-2.650.26291970.21093584X-RAY DIFFRACTION99.89
2.65-2.710.23211870.20943679X-RAY DIFFRACTION99.95
2.71-2.770.25921950.21423610X-RAY DIFFRACTION99.97
2.77-2.840.27242110.21753627X-RAY DIFFRACTION99.92
2.84-2.920.25761800.20663691X-RAY DIFFRACTION99.92
2.92-30.24031840.1933605X-RAY DIFFRACTION99.89
3-3.10.20012070.18113661X-RAY DIFFRACTION99.97
3.1-3.210.20792080.17673624X-RAY DIFFRACTION99.87
3.21-3.340.21441970.1733621X-RAY DIFFRACTION99.82
3.34-3.490.19731790.16663668X-RAY DIFFRACTION99.69
3.49-3.680.18191770.15463667X-RAY DIFFRACTION99.59
3.68-3.910.17051800.15043680X-RAY DIFFRACTION99.74
3.91-4.210.17571900.14073663X-RAY DIFFRACTION99.72
4.21-4.630.13982060.12113639X-RAY DIFFRACTION99.74
4.63-5.30.15792430.13233645X-RAY DIFFRACTION99.77
5.3-6.670.18981840.16763714X-RAY DIFFRACTION99.46
6.68-49.740.17321700.17173827X-RAY DIFFRACTION99.21
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)
11.926799405990.303619160715-0.3110839330241.56910737491-1.038306068961.713893764450.0508386682595-0.07614592485430.247329780060.1445734780980.05958649147180.17087522266-0.012716353208-0.180569141972-0.1169453953240.2087396049810.0442300780638-0.005856200274030.2522607957430.002499146091290.30756206436-50.076398831444.0858095282193.40464308
21.892011546390.0721403508645-0.4068530594472.60723171031-0.3068166697011.14270639738-0.001813522096890.09158866041030.234996496619-0.06028451626430.0593576130886-0.3170477341870.005814240386350.0902714425667-0.05830587960730.2448536304770.0103962355720.002262932145330.231802497155-0.01039381559760.350566316761-37.550530976147.7671817834182.575743646
32.45446518777-0.4295675506911.717569950310.4493469358990.1983962879462.32614375125-0.1026998363770.2543552866220.306756708782-0.1648167696880.02627453111820.00137128862697-0.227209901554-0.08477896997210.07953630812290.314402853999-0.089810852401-0.04532165541680.4188198202160.1057324177150.393029623684-65.326782297543.3764672703166.39408495
41.6119739887-0.8824142333970.123625018371.90285516962-0.2822759874920.9119988985540.0042658946588-0.140922998533-0.0256105700711-0.07372519139290.07676150989170.02915705314610.0542020761162-0.0454946083817-0.07798887970370.2947636513260.03850950499480.009668976818560.196185237653-0.01923535787410.258883877692-23.456373931123.9857040522195.787508479
52.69382683923-1.371819951360.329226928131.60423645734-0.3662903060431.817728300480.01262369816750.1037524441660.117816169438-0.1476242228240.0213041227989-0.123404792947-0.04873704715860.0340665776322-0.04438998899950.328347629390.0391489441675-0.001065328953960.182858311852-0.02614719282490.292392184397-21.125685731225.174895583193.873300014
63.66613286016-0.9489824777951.161271966592.544254942710.7961808514170.7977454085030.149241314490.642531692381-0.06805192503050.0116157208196-0.238388065538-0.1135379627410.01104774171140.4468773179680.02175904268490.3023318238850.06953884198350.008950245772420.310402483531-0.03006731810630.3173235004986.1945596646912.1505181401209.343391001
71.22554864301-0.445213542507-1.907310771471.081892057220.9233117640516.72134293346-0.167404518223-0.245678406766-0.2540335297290.363790658096-0.03461523724530.0250795689236-0.03553367283390.284684424290.2023330708140.4133394734790.0395913578755-0.005662040908950.2785901538250.02270310347290.3335417661591.9215075367312.4190846609227.009913209
83.24411897294-0.843141529418-0.4119059434311.609431232611.557940256443.31491677105-0.01206075539860.177028176769-0.3659997691940.160263748361-0.138055390690.05503121513190.272495478344-0.1106103452710.1205082799310.330127644040.003366426789410.02014800146440.227875167958-0.03187979460880.336895602508-0.2492305963219.10251989761215.599635361
90.9566869399420.0876726932648-0.1214844895452.325985159870.4433060095411.985658082330.0338402772199-0.1667066196430.01338013404770.0987498799719-0.0788927998672-0.0819239869321-0.1199336727420.0159621368760.0546211337850.235594483970.01490569341130.01495447364490.3501681527850.05302172544760.2696286687885.0513739632429.9945438851256.999869742
101.67296380314-0.515176757169-0.1099162112281.908034882680.9090932337871.1923208426-0.01196922096250.111487544934-0.0500465717459-0.143447245849-0.190398632001-0.0504550382751-0.0673094703003-0.06716820393150.1957167062490.2750624163290.03726631591550.01362323376090.3313929681960.04943172186430.202669526082-2.4997772891919.2161776376246.614896861
110.9958438291770.337065849542-0.423179406910.756490985185-0.1891858147741.279336687680.2568447682180.006698501955250.282795275352-0.0149567266373-0.080838948589-0.108961105755-0.4158809678010.0396032982089-0.1838114280920.3179091587930.0163394558302-0.00317395825010.1884824474520.02195842971750.29669371370314.656467769641.18731242234.644097469
121.894622577960.2207172607390.3220590262912.39163780895-0.3972326021671.4963530646-0.05822253258360.222662387102-0.179154250184-0.2124157678910.0666573360456-0.05273568717340.07687297673130.048234712646-0.02349100612690.352644822182-0.006116090650880.0478138856630.1917225013530.01048501583530.35371366638219.54359943837.8345882241224.377020664
132.09739255139-0.366492783482-0.4830197700090.7068135806020.143172806272.01428353729-0.0513774350514-0.05325781249840.00280850182096-0.030644590414-0.03075817435150.06626399653910.0459674205554-0.139383493940.07970258974890.2932882551970.0874881731806-0.0183283551180.44566822292-0.08500174675660.247978751711-27.78754628229.4123172976257.63047849
147.129437065040.725175104579-1.992906050780.62142689197-0.3931082305580.624101070977-0.3561065029320.717652532539-0.1171686037940.06197907910450.4785430985790.3038953236660.247074053898-0.868533580273-0.07378680004290.440116177649-0.02089113766530.02019723219040.8943307130360.0268457660890.419922470522-50.051146848126.6572966961265.911422486
153.847062753980.1239156258471.775390845641.63987667979-0.6371437250163.84482915804-0.0235344144235-0.0006083981660460.7374661346460.04286424673350.1832356517980.266446796604-0.0847257811171-0.478224434903-0.2606675843390.4688322166640.02181281310960.03999199988160.7650954480160.02540349989360.731313379534-55.943577833130.4187525002279.615053455
162.68752312110.539059462902-0.3339971129371.350388948250.2663983776781.95592866690.0139855015957-0.5881449194370.0864405094650.166057792497-0.2222249400480.0465763074128-0.0294940836431-0.05013455798030.1863582009260.3908190385870.086449595238-0.02636752926090.586396349885-0.05727187124090.273358224993-13.939268107729.5485078851278.199705619
170.523296664045-0.586574868925-0.3792976945061.221683055330.3175102193471.664860114350.0704887549304-0.2945932346270.06432307705330.04778281909150.1793707866630.08115353834050.3327195708070.0493299338804-0.2095917134630.369977298847-0.00504715242852-0.02537681395340.5123478127290.01915145188070.289961966749-34.093454809325.4817044428281.195692192
183.49770078094-0.1868541000681.714588839992.13503190664-0.3525514155163.219526698370.431633244553-0.174665859913-0.5132580739940.2075825601510.1381532706-0.04806149483740.8223798456110.0926398076645-0.5530430121550.640196659960.0712648345583-0.0478933939410.574621211731-0.02646512323120.366662347929-41.185636816623.0328001838289.03043153
191.587178966990.9943151238710.3848180070614.31542602314-0.614905757431.751788308280.120169883102-0.0373997155447-0.110275561188-0.130571801745-0.2424941561610.5410426711870.124406668941-0.03305751789960.10362686160.310030080008-0.007230651426850.00388113979640.2742576766190.01836384052880.39166483094124.554416616525.5724766963242.999100216
205.453798401370.8110804380151.133449763931.730960827862.102034958262.56277569379-0.2764528762470.3231750846450.788053041673-0.508917708954-0.262646683888-0.876606364396-1.058597789990.5442949260820.4893588746190.720810734603-0.109796320106-0.03174035252080.3659486733320.143722708950.71129418019232.833457477146.9258360727238.73049285
211.433766954110.671375443859-0.2573668518922.25289621728-0.4205457185130.712669750991-0.0621434871112-0.3193296154010.05017666135940.348441123522-0.06712476137610.0182619703957-0.3836251940320.02776534702790.1580308868670.392813582581-0.00213763400609-0.04808678672860.3029010426680.04041081361230.34323004556826.597143967731.9132042657248.346200658
227.237007199090.283901353784-0.2651292363551.56400251970.05693219433821.74688249908-0.127373574128-0.6219829982390.5068203557250.478616008150.0945846774629-0.254535986741-0.1612897729860.280345703231-0.07576205309410.562057830509-0.0522451562012-0.118911065040.6926257225710.01209560154130.47722384805832.773553302837.2046142909254.226267499
233.021524564121.657420744941.043163690673.574903728511.201936911062.736136498940.0256504079579-0.179311131499-0.05938393060170.07264627288440.2791213207140.0781415803888-0.4137976744930.0936352235515-0.1908209174590.3565452085370.007617275786240.04551196724540.3739579818860.07529384847230.30403905856713.172682684527.0600737371247.847113964
245.831252409053.559086413070.1706915132565.06684879271-0.1352110351372.52763495337-0.100689781862-0.52612076930.6386872793620.4396919367390.08939309088370.21316866737-0.3842099495220.03261949949420.04512438756950.2890322988060.0520515249331-0.01782104152660.353649040388-0.0396047087130.29210933953725.470726650937.1368030763248.340766923
253.7072543298-0.9680609776631.420370763647.27393876939-0.6242694192160.537972995824-0.2692794024790.34107268610.964642060134-0.449422919005-0.672352165084-0.304626394996-0.2861898372320.520697068120.8711899555380.567763740612-0.147678894871-0.09432988553570.7110728716970.1256138903560.85029939027342.842963449141.7690123101242.735024607
262.327607967930.607490562348-0.1329299456042.47142093428-0.03834136100691.58645799901-0.0258202959639-0.463472329019-0.3064252460630.6905983851230.0108267666408-0.4532219200920.0005014869364570.16765649672-0.003124803870440.3095957513040.0393949019869-0.03714236918390.3629692489250.09893417363630.35962259912531.430110885824.0874119081249.909605873
271.779485317420.261444757036-0.5032027840396.30583260615-3.260015872134.221021772980.001469315669020.2853788534090.411596485357-0.176459885998-0.23827661416-0.780259024043-0.4047422698330.3004754908130.2245853936820.380771617428-0.04393400087480.05685477385080.463040363660.1249056443590.56837156324635.758869932532.7648337142240.81954376
282.74759639204-0.5565463465970.3049297984751.45864757097-1.308686843622.47352313656-0.201532974606-0.4721315906030.1806532908290.1472907900620.117996373213-0.0440052455297-0.129010529956-0.2298509408220.08756204404770.298558924040.0924127043135-0.0273658899570.347991026105-0.08210808202380.263711219249-33.665499690133.5858077026214.640008135
291.12749298444-0.0437059412869-1.54224110543.69067646157-1.390190343122.60567541439-0.1840729110620.01161326551710.341487431946-0.311447161772-0.0476740982998-0.1767779175260.129600323921-0.2007232587780.2464296290.3551764883730.047632722169-0.05543605450080.246227635565-0.04071604314930.373635344337-29.269023005538.3178252408201.545044825
301.28715701552-0.55673076231.214455246550.947739144309-0.4215071692721.436983271780.1453203174950.203712762862-0.212306207784-0.202122466104-0.02249539709320.05002049543010.335578661068-0.420488980493-0.08396897365320.3232473224580.009039674653580.000208036340120.378283988561-0.0374092507280.291503400634-25.659076149820.2447629491229.338518249
312.315373427410.264837919976-0.2524455985010.9088611989910.5650862022491.396873009380.07851902498560.1871162747690.0854488919478-0.0466157516179-0.0871362535749-0.0418653302314-0.0824941713157-0.1113943777180.007384299442930.3023681696810.04493574827410.01006452368780.232450249632-0.00791220202230.283289193452-1.5642856453120.306094498223.222943892
322.36232088173-1.14717636425-0.8899536988672.006431563730.041603402832.52460064087-0.005456424140350.431024627059-0.126488640572-0.135597759324-0.08538265422210.4123762945290.152716795805-0.487724840540.07178505488530.362248257850.0459110387289-0.01702167863510.357037551796-0.08117896405050.29815792689-11.320448008918.6110329423221.074421455
331.55484723743-0.311662202995-0.5425418294860.9240656035630.04290542135780.6673160909430.1926718260260.05504376617530.1055894572320.115036868306-0.0136190248608-0.238702603894-0.324827424722-0.0448186831158-0.1821820688850.4240885956250.0457494146072-0.00440207225410.271225278689-0.03247902333790.328409340992.2637610354625.6649570443224.05073354
342.626764039590.765473723272-0.8238400738081.810759877120.02711032029011.978526980140.169744977831-0.1322772742020.009377582823220.0984779141401-0.09878030977260.0528464090518-0.178738071915-0.16628145699-0.06437219788140.3706756006810.0218972667006-0.05342547377030.355671254048-0.02904686364940.280112442888-14.744886300325.5324408005235.164121463
352.27823045967-2.63876747151-1.192653238033.82434994904-0.3438250266854.29289890726-0.192237093014-0.6369229067671.48737503542-0.2651482461190.508952368238-0.0506918110247-0.6298328354670.479061584512-0.4705763498390.4530235763460.0137851079246-0.003837858953860.5290551360310.03762157512990.781886226835-52.868632649563.8557864184181.639431481
366.337593568693.866604350260.6752798989536.122752699810.5155545692311.94736945561-0.0750695514952-0.1559954560380.649828385715-0.534083858222-0.170440639092-0.252906762662-0.139104565722-0.1568004393480.2054634677980.359894117710.0381242242357-0.08449489084790.505282855850.1293449415370.715869712113-69.381099255955.3141259136177.09301415
373.33165488129-2.70463787185-0.4528172547242.71681723932-0.3951422744741.13437681764-0.5557221358130.3440091281680.0861980826544-0.5384090678290.1804136648510.6501465100320.144869933049-1.13784609560.2788193488510.448964873592-0.036009151487-0.2221304952521.140259753380.1195299181540.991292544051-82.855187910847.0194536568176.302832851
381.49545109050.005305384626340.4045297624510.560369665788-0.2292655662221.240211479750.263145703045-0.2784631261170.02319818169210.223472333008-0.07024966649660.361879527583-0.201042387824-0.649519412422-0.1502288557390.341726345850.0950743619216-0.01300593043260.639333123531-0.001401168361180.694846893031-67.7045563456.2228786192184.925396951
391.53075017672-2.14177555871-0.5102822910683.234249909430.03997505769172.09264442971-0.324166155818-0.4155036401980.6251735291820.4786048813070.06225007901330.3180110190360.374221708821-0.2315673148010.2405937846390.4556716249230.178005375684-0.0002604272524170.932545254461-0.01955697308520.894564268284-75.957198911756.3687569337190.642530227
408.119642307640.985956546956-1.620646436042.57379342624-0.1303036550912.54496061008-0.141903919429-0.496614186526-0.389293081736-0.0995667767054-0.036178118814-0.156331347014-0.0353343315884-0.3681302347260.2035584779610.274406656820.016574835748-0.02604152250960.3582609776160.0457845659430.458029687371-54.647690767350.8359088864184.031058693
416.27160268526-0.7968936771710.2879854911510.3682524565740.2565071383710.955777390696-0.203860804245-0.2736730604140.1238354431940.0826867804740.1546100418810.3722184207290.0614333814829-0.5405352726040.03589131042990.3381008788770.03014321754220.01236231253550.5640175699760.03096623780410.519468443004-70.394295556851.1257222507185.245399088
42-0.005298628400350.00400287887050.003267209938150.001143935607070.00307582165176-0.01309722616190.1107912514940.124006863109-0.463839997795-0.1731282145740.09275200623470.389803650451-0.287919934136-0.325604142572-0.2304427861610.4442162456930.174933138783-0.1279378797591.029915498220.05795677612121.14014821553-86.725025256557.6549573604179.851294148
432.32335996191-0.218695043140.3660898631080.0619101384189-0.1752395375991.047909040810.249341272242-0.2634667257490.241265962141-0.0153804281034-0.2412817074041.01031709062-0.255150804088-0.3980045704570.003256035475520.4403072147150.137512829375-0.0009822599153040.554803850601-0.09543357206580.999216949019-66.907159345965.0536688044185.084254597
442.611838922543.81046477907-0.7358381461425.89072441746-0.1033027542084.0280470311-0.403478910895-0.4018506489770.601790460312-0.5895250691280.273678257795-0.5028829081380.142513170044-0.633359210720.07835238844520.5243840436430.180731442929-0.1306175285230.8169716015720.1406042042460.870239680629-75.515723377360.5798117533176.990272584
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 0 through 83 )AA0 - 831 - 84
22chain 'A' and (resid 84 through 158 )AA84 - 15885 - 159
33chain 'A' and (resid 159 through 269 )AA159 - 269160 - 266
44chain 'B' and (resid 1 through 52 )BG1 - 521 - 52
55chain 'B' and (resid 53 through 108 )BG53 - 10853 - 108
66chain 'B' and (resid 109 through 120 )BG109 - 120109 - 120
77chain 'B' and (resid 121 through 135 )BG121 - 135121 - 135
88chain 'B' and (resid 136 through 200 )BG136 - 200136 - 200
99chain 'C' and (resid 0 through 84 )CI0 - 841 - 85
1010chain 'C' and (resid 85 through 158 )CI85 - 15886 - 159
1111chain 'C' and (resid 159 through 205 )CI159 - 205160 - 206
1212chain 'C' and (resid 206 through 270 )CI206 - 270207 - 268
1313chain 'D' and (resid 1 through 102 )DM1 - 1021 - 102
1414chain 'D' and (resid 103 through 116 )DM103 - 116103 - 116
1515chain 'D' and (resid 117 through 199 )DM117 - 199117 - 193
1616chain 'E' and (resid 3 through 94 )EN3 - 941 - 92
1717chain 'E' and (resid 95 through 140 )EN95 - 14093 - 138
1818chain 'E' and (resid 141 through 243 )EN141 - 243139 - 241
1919chain 'F' and (resid 1 through 11 )FP1 - 111 - 11
2020chain 'F' and (resid 12 through 19 )FP12 - 1912 - 19
2121chain 'F' and (resid 20 through 41 )FP20 - 4120 - 41
2222chain 'F' and (resid 42 through 51 )FP42 - 5142 - 51
2323chain 'F' and (resid 52 through 61 )FP52 - 6152 - 61
2424chain 'F' and (resid 62 through 71 )FP62 - 7162 - 71
2525chain 'F' and (resid 72 through 77 )FP72 - 7772 - 77
2626chain 'F' and (resid 78 through 90 )FP78 - 9078 - 90
2727chain 'F' and (resid 91 through 98 )FP91 - 9891 - 98
2828chain 'G' and (resid 1 through 94 )GT1 - 941 - 94
2929chain 'G' and (resid 95 through 109 )GT95 - 10995 - 109
3030chain 'G' and (resid 110 through 124 )GT110 - 124110 - 124
3131chain 'G' and (resid 125 through 162 )GT125 - 162125 - 162
3232chain 'G' and (resid 163 through 188 )GT163 - 188163 - 188
3333chain 'G' and (resid 189 through 215 )GT189 - 215189 - 215
3434chain 'G' and (resid 216 through 244 )GT216 - 244216 - 244
3535chain 'H' and (resid 0 through 5 )HV0 - 51 - 6
3636chain 'H' and (resid 6 through 11 )HV6 - 117 - 12
3737chain 'H' and (resid 12 through 19 )HV12 - 1913 - 20
3838chain 'H' and (resid 20 through 41 )HV20 - 4121 - 42
3939chain 'H' and (resid 42 through 51 )HV42 - 5143 - 52
4040chain 'H' and (resid 52 through 61 )HV52 - 6153 - 62
4141chain 'H' and (resid 62 through 71 )HV62 - 7163 - 72
4242chain 'H' and (resid 72 through 77 )HV72 - 7773 - 78
4343chain 'H' and (resid 78 through 90 )HV78 - 9079 - 91
4444chain 'H' and (resid 91 through 97 )HV91 - 9792 - 98

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