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- PDB-6w9u: Structure of human MAIT A-F7 TCR in complex with patient MR1-R9H-... -

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Basic information

Entry
Database: PDB / ID: 6w9u
TitleStructure of human MAIT A-F7 TCR in complex with patient MR1-R9H-Ac-6-FP
Components
  • Beta-2-microglobulin
  • Major histocompatibility complex class I-related gene protein
  • TCR-alpha chain
  • TCR-beta chain
KeywordsIMMUNE SYSTEM / MAIT / MR1 / metabolite
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 / beta-2-microglobulin binding / T cell receptor binding / 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 ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / beta-2-microglobulin binding / T cell receptor binding / 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 / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / cellular response to iron ion / 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 / regulation of erythrocyte differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / 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 / 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 / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / peptide antigen binding / negative regulation of epithelial cell proliferation / antigen processing and presentation of exogenous peptide antigen via MHC class II / 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 / iron ion transport / ER-Phagosome pathway / early endosome membrane / T cell differentiation in thymus / protein refolding / protein homotetramerization / defense response to Gram-negative bacterium / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / lysosomal membrane / external side of plasma membrane / Golgi membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / endoplasmic reticulum / 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. / Immunoglobulin C-Type / Immunoglobulin C1-set ...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
Chem-TKG / 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: 1.89 Å
AuthorsAwad, W. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Sci Immunol / Year: 2020
Title: Absence of mucosal-associated invariant T cells in a person with a homozygous point mutation in MR1 .
Authors: Howson, L.J. / Awad, W. / von Borstel, A. / Lim, H.J. / McWilliam, H.E.G. / Sandoval-Romero, M.L. / Majumdar, S. / Hamzeh, A.R. / Andrews, T.D. / McDermott, D.H. / Murphy, P.M. / Le Nours, J. ...Authors: Howson, L.J. / Awad, W. / von Borstel, A. / Lim, H.J. / McWilliam, H.E.G. / Sandoval-Romero, M.L. / Majumdar, S. / Hamzeh, A.R. / Andrews, T.D. / McDermott, D.H. / Murphy, P.M. / Le Nours, J. / Mak, J.Y.W. / Liu, L. / Fairlie, D.P. / McCluskey, J. / Villadangos, J.A. / Cook, M.C. / Turner, S.J. / Davey, M.S. / Ojaimi, S. / Rossjohn, J.
History
DepositionMar 23, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 5, 2020Provider: repository / Type: Initial release
Revision 1.1Sep 30, 2020Group: Database references / Category: citation / Item: _citation.title
Revision 1.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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


Theoretical massNumber of molelcules
Total (without water)188,96015
Polymers188,0628
Non-polymers8987
Water26,3921465
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: TCR-alpha chain
H: TCR-beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,4988
Polymers94,0314
Non-polymers4674
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Major histocompatibility complex class I-related gene protein
D: TCR-alpha chain
E: TCR-beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,4627
Polymers94,0314
Non-polymers4313
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)218.317, 70.788, 142.983
Angle α, β, γ (deg.)90.000, 104.592, 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 ACBFDGEH

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


Mass: 31692.623 Da / Num. of mol.: 2 / Mutation: R9H
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 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 TCR-alpha chain


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)
#4: Protein TCR-beta chain


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)

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Non-polymers , 4 types, 1472 molecules

#5: Chemical ChemComp-TKG / 1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone


Mass: 247.210 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H9N5O3 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: Cl
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1465 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.84 Å3/Da / Density % sol: 56.73 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 6.3 / Details: PEG3350, BTP, Cacl2

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9536 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 6, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9536 Å / Relative weight: 1
ReflectionResolution: 1.89→40.11 Å / Num. obs: 168728 / % possible obs: 98.79 % / Redundancy: 3.8 % / Biso Wilson estimate: 36.01 Å2 / CC1/2: 0.998 / Net I/σ(I): 11.41
Reflection shellResolution: 1.89→1.958 Å / Num. unique obs: 16701 / CC1/2: 0.7

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6PUC

6puc


Resolution: 1.89→40.11 Å / SU ML: 0.2065 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.5171
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1967 8492 5.08 %
Rwork0.1618 158648 -
obs0.1636 167140 98.81 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 47.43 Å2
Refinement stepCycle: LAST / Resolution: 1.89→40.11 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12649 0 57 1471 14177
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009613511
X-RAY DIFFRACTIONf_angle_d1.013318494
X-RAY DIFFRACTIONf_chiral_restr0.06611981
X-RAY DIFFRACTIONf_plane_restr0.00652429
X-RAY DIFFRACTIONf_dihedral_angle_d19.42334932
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.89-1.910.34383250.30725278X-RAY DIFFRACTION99.26
1.91-1.930.33093030.29185217X-RAY DIFFRACTION99.35
1.93-1.960.31792980.26935275X-RAY DIFFRACTION99.41
1.96-1.980.28632800.25735280X-RAY DIFFRACTION99.36
1.98-2.010.28642720.24365317X-RAY DIFFRACTION99.17
2.01-2.040.28532820.23655253X-RAY DIFFRACTION99.28
2.04-2.070.25272700.22135308X-RAY DIFFRACTION99.5
2.07-2.10.26532840.20245305X-RAY DIFFRACTION99.34
2.1-2.130.2562930.20145262X-RAY DIFFRACTION99.14
2.13-2.160.23142410.19595337X-RAY DIFFRACTION99.08
2.16-2.20.20942860.18245307X-RAY DIFFRACTION99.31
2.2-2.240.21592930.18085240X-RAY DIFFRACTION99.12
2.24-2.280.22562710.18275313X-RAY DIFFRACTION99.13
2.28-2.330.24812650.18375225X-RAY DIFFRACTION98.81
2.33-2.380.2252930.18285310X-RAY DIFFRACTION98.96
2.38-2.440.23392930.17425286X-RAY DIFFRACTION99.08
2.44-2.50.23182740.18145286X-RAY DIFFRACTION98.95
2.5-2.560.21712870.17415245X-RAY DIFFRACTION98.96
2.56-2.640.24142910.17045315X-RAY DIFFRACTION99.22
2.64-2.730.21022960.16815317X-RAY DIFFRACTION99.24
2.73-2.820.22432580.17595328X-RAY DIFFRACTION99.06
2.82-2.940.1972980.17395236X-RAY DIFFRACTION98.28
2.94-3.070.20822880.16395254X-RAY DIFFRACTION98.23
3.07-3.230.20022840.16055251X-RAY DIFFRACTION98.16
3.23-3.430.1912850.15035261X-RAY DIFFRACTION98.21
3.43-3.70.17732990.14265291X-RAY DIFFRACTION98.12
3.7-4.070.15782630.13265280X-RAY DIFFRACTION97.85
4.07-4.660.13772880.11395295X-RAY DIFFRACTION98.02
4.66-5.870.13682450.12785347X-RAY DIFFRACTION97.34
5.87-40.110.20482870.17855429X-RAY DIFFRACTION97.51
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)
11.68084994825-0.280684609243-0.13385233421.220171767290.8002759759931.693100085850.007472294995380.1584414283850.216229504931-0.1017181588540.134662659976-0.1260015059360.01911912613420.232388912264-0.1317450196130.193753857106-0.0368485410182-0.0225319942480.268657085723-0.02719512402530.33475136363149.725915212677.5498037279223.428669375
21.34296179503-0.168103222004-0.154523521811.760232170250.04752709705590.5022907679830.00436635559928-0.05774713686080.2358368255890.1392790660590.07780347835580.22615337044-0.0190910885474-0.00551640138588-0.06165594429890.251158129824-0.000424929943253-0.006744672208940.21779536312-0.01168243397110.33677960241737.431786223280.8258220899234.235093977
31.683464560880.001999553331211.097163048230.9246746826910.03991201320491.659544078670.16208757601-0.0930931082764-0.4510584382880.005850216319420.221829725835-0.1811166813560.3314437187630.423594016027-0.3309498139120.2852822427790.0767352823728-0.06420047786420.341752158334-0.09876366108630.33065063370655.459855802363.4326317752235.868253906
41.147946366730.3380474737590.127830440291.59109451347-0.06110053992031.44669843756-0.0653285590108-0.3032853833250.4665946876020.369864969572-0.0521329156798-0.0377395582075-0.3233521480140.06166951426250.1068261893470.4540589533220.124260382847-0.1322401317610.72294828266-0.2557630566310.57384802240368.908685766480.1979712243255.280312417
52.74088958378-0.201879427766-0.4879857749982.51170944022-0.2984651166552.20746947166-0.169663671366-0.1185462520390.8781465519630.4450899468710.263502913568-0.135231803222-0.3981305713650.499538185501-0.2237414657780.425564611791-0.0751169628865-0.03450783659730.562432681082-0.1739671283690.67499164495561.081720349392.4996346765237.540671948
60.545198502075-0.5614347787360.1083172951430.63945861141-0.1790851716790.263912745565-0.2107224134530.04985974581720.2456762309340.008958248423130.156687922302-0.423148477511-0.08402360791310.695506507384-0.03475071479440.329011095697-0.0104930924259-0.09891739051310.82774880076-0.1454667186020.82546973615775.250240048583.2792905365237.528632446
73.42432354082-0.6807372832380.696363302630.110482169501-0.1145829679080.5008565506370.07407366308740.3511387723270.350034326197-0.3034788963560.142870903446-0.477547557445-0.2986916663680.358094435079-0.1818037829930.389294866542-0.1183662432730.03305902375520.600011442962-0.04223981119890.84440235141665.060663686793.2099558723228.773832327
83.432566632792.17870418466-0.1575635080912.49386240832-0.1790852188850.81491907939-0.109540756790.228525831370.299434354217-0.375798442422-0.0230169675504-0.368688869472-0.2524540032290.1538841258660.09798094220240.372083299382-0.1400659473860.01395236935910.841100127912-0.01001961127150.86134099366576.047089363890.1838411247226.318691791
94.40494213245-1.40945304683-1.831425099012.301197527120.9668696751592.935615909340.0164852303108-0.02666912713790.112247218611-0.01004442489490.318909430178-0.359293279035-0.06533194186120.547948580651-0.2761183995080.250116782584-0.0343038882267-0.03862612214450.307667123319-0.0581373677560.40160852745454.476557268483.8386319945232.849617434
104.827967648410.259461831643-0.1376108437410.459062762013-0.1572177766280.675660438584-0.1071675114220.1631225453970.355283735854-0.157063314110.0995457227215-0.2229251579970.09770324039120.6211285161910.01880662062940.2836352069730.01430097041480.01014957896650.617450113149-0.1184258777370.54635891150370.282623172584.2973097676231.625149712
111.73815174735-0.6980001080440.3060898951280.2556408872070.01631038821461.16464307455-0.008752195295270.09618395432810.4668208423620.1828615167050.238205134388-0.577983428746-0.6981820501820.956038083482-0.183917000260.452452005122-0.224562007354-0.04262105368180.718870792078-0.04992698295041.2128502792272.16728052896.0783569836233.384699318
121.754203548420.152834248935-1.412872076461.638756032171.168348454662.16360463681-0.04145675366850.05730863952910.2603092833280.4554404234510.258844698424-0.08389119845250.4082868225710.578924405182-0.2434506175850.619092428121-0.220397395793-0.2224681755380.938467468854-0.210722520530.93200779323675.597217475693.3795478942239.620053096
130.858254480460.04753519895880.06591789952172.1657111111-0.1419903953522.19886163039-0.01819240370410.2665214885230.0143392450215-0.244620350831-0.1213490986410.180747554497-0.2007989104680.160056402230.13505918870.28689078139-0.02934064111440.01078159627490.402547781033-0.06061217276180.288516848731-4.8768525166762.6218831037160.188060515
140.9886396008160.235307395082-0.3880259143162.09237599062-1.240270865061.174243949690.08218488263440.0190700339093-0.05035980971990.286390246492-0.2939578849480.0175641436607-0.02325269580220.1676688619980.2073407593460.273805059899-0.06935261450030.02207254615250.359705666256-0.03742040476340.2154655293693.0418042619356.2005564628170.504772368
151.418212180420.3514294495760.08349658914261.210947274870.1024363605321.15444973157-0.0147189036048-0.0643839461774-0.0514189008561-0.0824550139379-0.02543481803520.11180492454-0.190928906738-0.06374673403870.03795621782130.3912373633140.02127173737780.03174280598140.19361236683-0.00613980647420.384019799608-21.0051256873.6194086594188.950407943
161.47365478336-0.2117066474730.6646942662921.870398770460.4949850541671.16330381926-0.0438072063864-0.245671881783-0.1812973690860.1032904991610.06065983451780.1672384198330.111551352643-0.141315135717-0.01813800977090.3161518795240.02541523134990.04603598971940.1853013384210.01492002414860.362811537378-20.614905596370.7966041581193.399292902
171.83837966621-0.1896495825590.2809025524881.02712300184-0.3110729187781.2850343635-0.113172181290.0808837637956-0.015090826944-0.08679353843960.0949221598370.106263495179-0.1712784064650.244295577673-0.005344838740450.380430819208-0.0922460858024-0.03371633339780.6596036659020.1986870195670.4033211946536.175811937666.3610978639157.145501519
181.683962377950.62329469687-0.1629199285460.782407823248-0.2004198135590.828206510377-0.116028774130.169254964730.0932449107473-0.0873247832185-0.0314841770713-0.09267847513520.05178134901230.1579625187990.1306793910340.349997387804-0.0794990848526-0.01491740401960.5269915539690.1399360358590.29804116254325.045141048762.2949463445158.7689041
192.8772953859-0.274386522858-0.8677316566451.66859480002-0.3613901643842.1207250120.00944753263582-0.245912715087-0.1548461653470.139073563854-0.131365996482-0.02607845748790.07487275793890.1198613258240.05032631359010.384021622013-0.0955354194556-0.01979207419310.6044724416830.1474010767120.33404330734129.451721756560.1775823542166.244068546
202.67468947591-0.837769774315-0.05400048316031.231264468840.09414137485361.22165488516-0.254583574646-0.167522028198-0.3221077967-0.09049238530230.176669417502-0.1061612246240.124947490910.5304714872830.09794816120480.342043267222-0.07300231686680.0175128915570.6441623588970.124138496840.3111619553233.808617988958.4861277774155.651550929
213.15641378777-0.328992289659-1.597880821520.3872038469650.2588733765311.30269727610.1573654378120.3265605786810.23827142520.0552297205097-0.167467084418-0.083124945837-0.3378232951290.09195225746040.02141469775950.326608431085-0.104806820873-0.04486252889130.5344445920820.124535076380.28063373808216.043915096567.8463368688156.10246633
223.59835809384-0.66738768677-0.9941790754110.2178672650320.2095524963950.2996306274710.06131063417450.01511876807310.0738292164298-0.0963848532649-0.0673390427721-0.4242893597080.02501858763020.7128696130350.007613926764870.408122371108-0.007596334304840.04580460735510.9440340741510.1598189520460.53099930230150.121722412759.3623819503151.178684958
230.473586241736-0.0141187114473-0.01209584734660.957514054720.6324872746461.550123875960.03447178913460.692153693791-0.429230233395-0.527666265180.122057031178-0.210298982949-0.2682047596930.378203997928-0.07017395132750.6178264739590.09860659555510.1541318021081.248779125510.05121298427380.70445771860658.162723001459.8847821573133.456338446
240.981095538017-0.1528679445380.3397884154521.32448286183-0.7256098741752.559680725940.0809616754297-0.2255515194020.501002591605-0.267345562337-0.0646342892286-0.184167364751-0.02256129535120.299128011807-0.01524313717410.6441819547170.01035759759110.08369616222481.157672662310.118329415590.71367130859353.239811945667.4631453004142.346501001
252.21983724343-0.4335972157480.4378717655150.2741384502910.1949861752182.252656127830.365277119765-0.162235788325-0.2092027098380.01845676479790.00854070912023-0.1729823301830.3119727124920.307658702733-0.4065402673470.586212365443-0.0456779706655-0.01308668825210.9084381018780.3398785220780.78021780657949.500933702958.0391047295140.797168088
261.564965631320.3833194986950.1033575880550.9786381465260.666463351990.585092004092-0.2588475443040.03043160985690.218778231795-0.2283868252840.148694098859-0.242813553060.2394887702330.8964127645850.06254412726250.676581759019-0.08846275619230.09802417017091.074764828220.2109862720890.63821014817658.270842487564.7615901085138.169832547
272.30270339783-0.120444921383-0.2715496079050.9719520980440.4304718558841.92586216007-0.134274143410.4280159282510.0242154705681-0.282307155638-0.107531654379-0.0103033609962-0.0314978276353-0.1515453023240.2050770582080.457957788503-0.14523450437-0.03057635078040.652861815060.1027190780680.27671516184614.09316706762.0389810214139.270103194
280.574612647740.197384230297-0.04283835669120.777929091081-0.3834737667651.85439495636-0.1619687802130.3357707353990.149126133071-0.04187774035430.2231284653780.00140844020789-0.194848791277-0.589870619156-0.03784577742310.482916504372-0.08766819260170.004816119867790.6946114183760.1396791172670.38476725976221.897959772661.5046736225138.196735862
291.61338597882-0.2821774228621.253264551271.053842934720.1090910302951.230439087340.0999503074107-0.0526725511414-0.347558111213-0.1553204426260.2186564046470.02155416847590.3213538166560.183307186239-0.3134358676710.595648012474-0.01308907834810.08255023162630.8197394942750.1466026759030.47132479288146.842424927256.395050752132.040520411
302.396442190830.07122308552630.1851521508951.941862341590.327184085872.102739358850.2092270652220.740510922852-0.356665455667-0.2677529528770.1155185464490.1559015116920.2868778495720.0978225565723-0.2973474280020.7836637732-0.1495260432850.05324149497290.8467308155620.02359995208940.40489718672737.094675672954.3487055377121.388235665
311.61275810678-0.783710894025-0.05478535032422.3283884297-0.2814530020481.03530049282-0.2526483969790.206169550332-0.005695847936250.3514909844980.310292359654-0.5304462110260.2118502185140.0946857189138-0.0477115303830.320548273624-0.0191795067779-0.02702549021390.259842971311-0.06442448602280.342942824138-23.294043271157.2636633069173.44843923
322.93035160704-1.08424235417-0.2461021796390.9100401257080.08636731302171.5011267669-0.332825629626-0.1039729518570.43817591747-0.328786868943-0.152500843490.416842533532-0.659818769802-0.6183499132720.4320318901620.5479989835950.170772552876-0.04089360635360.396604092344-0.03826272877660.621712757617-32.615145273379.8197126698178.07160381
331.454039095150.0746746013783-0.01011305420321.18204914144-0.02968297603791.51839981534-0.1673922209870.3408637073270.0910968920814-0.3076594056630.1208636897950.124683404764-0.334020817112-0.1207424286050.04283845848510.330286400015-0.0104595733505-0.06366182436960.288733655186-0.02327644937140.344935744034-26.291317000964.5265822201168.418512847
343.11770884426-0.6434232740630.8040529752141.8957384497-0.00313482239851.88678786363-0.272671588420.3832884729890.190602687047-0.609246170699-0.09478289360440.272394046426-0.482968947085-0.272887267990.2664052659230.595313138808-0.00904329673807-0.1745068641150.5130339545220.01215284342020.423120554636-33.160772313269.8987818245162.462457409
352.889122210190.8454479466270.9939814136262.44670280054-0.5493005847295.581660250190.2249833600780.3630375937920.152302179062-0.1928877273790.256324129153-0.2524253832580.06600712058310.00110554018771-0.4082074412790.399549717406-0.04408351741920.02102887769230.354169059081-0.04904246300560.337137292028-14.988598214764.4562050777165.475259852
363.56388669981-1.501503401250.2345425198632.787513022840.2667214826161.93590772034-0.306617512990.1952908110250.226585587161-0.1252467746040.282970377485-0.185018094709-0.2443181437270.009344867921170.05261177056070.379717342606-0.0424552460624-0.01126691225350.349520983244-0.05853384569530.304168564722-20.920283612966.022948386169.784809747
370.0916764220614-0.398300477105-0.2390201969681.641441162150.9957878344490.600944939341-0.243186944561-0.05493396673420.3346187603830.0953074762504-0.2915025219070.1012333101740.0563427399606-0.3046948424090.4103322128190.4307694024180.1083403207310.01161681367930.601074033679-0.04156664554130.823420047292-42.327507649974.1024728873174.051267195
382.70839286109-1.219671927430.03920910446772.892919451510.2895169997671.934389233170.008014513000760.449244984603-0.109975738504-0.5610525012520.2705245992930.182986845026-0.03356401905290.0957808870182-0.1702629840440.329051512573-0.0376321694292-0.1018926174390.332572025787-0.06697724360820.420221284432-31.780449644861.3213964544167.641189451
391.78464564037-0.729243888214-0.3078834990312.76483797810.1774181858781.09688059673-0.09468925365910.205335417427-0.2007955321310.321024795452-0.20852631470.6454039379820.114687545502-0.4356401862960.2737072981220.304468201731-0.02606291173-0.01136612973710.374527106827-0.1020066418210.478513864847-33.778294862159.9675930845172.983387237
402.059915008950.506301630984-0.307849734631.343151607010.09999495885840.975791463625-0.00355354317566-0.0759279543334-0.01423546543920.06695141252010.0801632086878-0.0481465610050.1247521754630.0126770359963-0.0716239504260.307651460762-0.03955492268010.004356671979470.1931260053440.01074722331090.29538094790819.166004925950.3865564198220.032842604
411.1478403480.6952848197950.2566234060041.578748809470.4146118417681.318113410840.00982561638420.1526812825510.0005532751719360.0608140411150.1712311186140.01018274445970.1250871497550.0330262671314-0.1544739796160.238927634347-0.0339256897637-0.0004246975688450.1645698183530.01865619438630.25400041118125.378804087359.7176949805221.832643076
423.97296862368-0.2891008277051.053787772141.861341747990.5927451179782.21639969907-4.22851917793E-6-0.351511039879-0.03079354622460.220718391040.0290297485878-0.01312085166190.156975573925-0.185715345774-0.00840378130660.377424746405-0.04250009434720.0223840230030.228421606270.001144879855990.32288949865120.536076745858.9570605116229.441700577
433.431877951370.215934567550.5483132090810.754271966388-0.1130315493051.05073631655-0.00527835031997-0.08960999190440.220274413304-0.03628569782050.04270266182850.2238330593140.00278685294552-0.142206973438-0.03465758551890.298021917283-0.04265570744130.004980615164640.1821267832290.01238328468490.26571886999215.916321904458.0475319683218.679273944
441.868762576150.4231352350550.2323330790140.7820372048720.1410494184680.85166163533-0.1196640518350.0312940142459-0.149057060137-0.06085685546430.103592727481-0.09603468179790.001603374327130.05778178381130.004615697447850.242772850982-0.0406909164849-0.002635293645830.2304550720120.0111639730470.24260617792526.231119197956.651560545217.618111035
453.780693614510.7715205545441.218131548572.21335401767-1.043693699521.217048380970.0802440799988-0.515287534040.123401997105-0.17243009144-0.2931566749270.271322413025-0.227445044684-0.1486760623730.1909799494630.349070746361-0.04857335145790.02111460305920.2678461341180.01205880388680.317230297084-6.019684497145.6597642333207.915394801
461.276205760090.0989966343835-0.6423098713891.14734577136-0.4117397983613.23322463446-0.170271545950.224753249238-0.324503990945-0.384280917724-0.007606761909630.08391375307610.168761616104-0.1560804884280.1215605782320.455907560095-0.05024548274490.02484725353550.232600426571-0.008741880866790.343852632726-1.4405644558845.5582072881189.593504889
474.38650645896-0.881465378465-0.8935859834174.475726356781.353826887433.815992119460.225705132661-0.256848306142-0.03838221059020.197784918281-0.32603539893-0.1491062007460.4811358322230.8989723519040.06305778275090.40028413374-0.0267262054132-0.02279542290550.3754104884810.1422366316260.4018203086612.5061047987141.6646340917208.993809759
481.825214869680.16093320406-0.1485355768551.75728394177-0.3341134384781.61469446796-0.130951937185-0.243724287836-0.51386669194-0.438689626102-0.269220092506-0.3680104308410.8216490643850.924557045330.4160027405970.4925715713920.1167219270510.1168499709460.3823003304660.1164272294880.4777769600529.0362634444438.9947301353195.94191844
492.292661071190.516609750374-0.4111866108670.93547120783-0.9864055696031.912229882950.0206247286312-0.0921117634297-0.117596310578-0.225581318231-0.0840876565775-0.01307510152820.0253723586056-0.09789466637650.1061009935520.369366507544-0.02507948350070.031653252570.2145190448430.03231479246860.342673571414-0.9300401404147.1193113552200.455313544
504.45929468561-1.193357929640.383682778582.10279485383-0.6433409251992.049205622730.227297922443-0.153655274204-0.845253424961-0.377758041953-0.2456837422230.06858361064470.7728344856270.08358520197730.06111030511310.449707859333-0.03153771247420.05240606733680.3007330258560.06101736320620.452236579319-4.7019801062235.6694626962202.587521889
511.114038243130.125113423140.6219256052921.139743115460.5879974502141.51134798479-0.08307723015550.295519883460.221916926812-0.18500248997-0.06026919517740.046155443206-0.3146147458550.05357605553790.1386593321760.297485367929-0.0966440444674-0.01725287475560.3258550522380.05630472961710.28175747087629.69779673468.2634227004200.563964612
521.66206094780.3742542640030.1527593528731.018195474960.8377582579551.39819303699-0.0977680199740.32265033340.109049112886-0.1443199683540.074865952687-0.0945145078358-0.156576413090.2849122443750.02447733854270.272646394426-0.08528537601460.000801488616250.3524420723430.04433945837180.25614463450336.372367025765.7440572497203.51841378
531.189736095290.5828627620990.2451812592441.865825733821.07482202062.0193150509-0.07765300305740.1573469633310.3460315639960.3376297428610.03235293305670.142285260334-0.1523585031090.3563628257580.06087710724630.355995837119-0.0738961116424-0.0364148591570.2711731721190.03046238332390.38424334369530.052078313672.2331921933216.158097333
541.918994841560.1944884541380.5274974430010.8009013046210.3640694229641.570726534230.0353471597876-0.0859440344365-0.1482874770940.07746499131580.01332018855580.04008329089910.1562905886890.570036406621-0.006316083702970.275953711022-0.004473194277120.01115591308580.3283475176740.03547270871130.26990020967125.917771592753.6085756344187.668531695
551.69866167125-0.266427463111-0.3751208374061.20283998664-0.463703289241.225173428790.0694770106954-0.1230512628950.0132059308129-0.00993607047735-0.06633835582260.0461961138361-0.09102275407980.104614701966-0.003210665037410.278594729372-0.04291112270730.0005907065025030.1847051249450.01949793953310.2272136499661.7580095390353.5105615285193.658493365
562.848135605120.393176271014-0.8734848679011.53059973508-0.2056854581192.183065612120.122250727764-0.435122781819-0.0341889319729-0.128845425257-0.114137641643-0.0608745258834-0.1131347510270.360616484645-0.009697854258230.300682988478-0.0486346549942-0.005250978735690.1953086038930.02779345912060.2027751792785.6541650910253.6285495946196.633907705
572.20200638625-0.2648291036420.1998391615520.1435624762180.2023078272110.7472882045990.06076508592840.3309033648330.921086214798-0.103283157970.09790172286690.0868086080015-0.4089416557810.0598552204465-0.1370270959780.420899989273-0.03521729280170.02810022212850.2145372238520.06189180702720.373661333078-1.2877782971162.2744695845189.418314757
582.90938128101-0.790374699214-0.9742098589711.0195691250.2657162388371.927862615430.189377345839-0.0152793159382-0.0405438560469-0.0209021764672-0.12027981055-0.0789306159366-0.09759873160070.0874594035989-0.05031214101020.319611754139-0.0560345966522-0.03997248078840.2351633804370.04989086176240.23971536687414.848229901158.8354720523181.909181884
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 84 )
2X-RAY DIFFRACTION2chain 'A' and (resid 85 through 158 )
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 182 )
4X-RAY DIFFRACTION4chain 'A' and (resid 183 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 0 through 11 )
6X-RAY DIFFRACTION6chain 'B' and (resid 12 through 30 )
7X-RAY DIFFRACTION7chain 'B' and (resid 31 through 41 )
8X-RAY DIFFRACTION8chain 'B' and (resid 42 through 51 )
9X-RAY DIFFRACTION9chain 'B' and (resid 52 through 61 )
10X-RAY DIFFRACTION10chain 'B' and (resid 62 through 71 )
11X-RAY DIFFRACTION11chain 'B' and (resid 72 through 90 )
12X-RAY DIFFRACTION12chain 'B' and (resid 91 through 97 )
13X-RAY DIFFRACTION13chain 'C' and (resid 0 through 84 )
14X-RAY DIFFRACTION14chain 'C' and (resid 85 through 171 )
15X-RAY DIFFRACTION15chain 'C' and (resid 172 through 216 )
16X-RAY DIFFRACTION16chain 'C' and (resid 217 through 270 )
17X-RAY DIFFRACTION17chain 'D' and (resid 2 through 17 )
18X-RAY DIFFRACTION18chain 'D' and (resid 18 through 52 )
19X-RAY DIFFRACTION19chain 'D' and (resid 53 through 75 )
20X-RAY DIFFRACTION20chain 'D' and (resid 76 through 91 )
21X-RAY DIFFRACTION21chain 'D' and (resid 92 through 102 )
22X-RAY DIFFRACTION22chain 'D' and (resid 103 through 116 )
23X-RAY DIFFRACTION23chain 'D' and (resid 117 through 135 )
24X-RAY DIFFRACTION24chain 'D' and (resid 136 through 150 )
25X-RAY DIFFRACTION25chain 'D' and (resid 151 through 165 )
26X-RAY DIFFRACTION26chain 'D' and (resid 166 through 198 )
27X-RAY DIFFRACTION27chain 'E' and (resid 3 through 94 )
28X-RAY DIFFRACTION28chain 'E' and (resid 95 through 124 )
29X-RAY DIFFRACTION29chain 'E' and (resid 125 through 203 )
30X-RAY DIFFRACTION30chain 'E' and (resid 204 through 242 )
31X-RAY DIFFRACTION31chain 'F' and (resid 0 through 11 )
32X-RAY DIFFRACTION32chain 'F' and (resid 12 through 19 )
33X-RAY DIFFRACTION33chain 'F' and (resid 20 through 41 )
34X-RAY DIFFRACTION34chain 'F' and (resid 42 through 51 )
35X-RAY DIFFRACTION35chain 'F' and (resid 52 through 56 )
36X-RAY DIFFRACTION36chain 'F' and (resid 57 through 71 )
37X-RAY DIFFRACTION37chain 'F' and (resid 72 through 77 )
38X-RAY DIFFRACTION38chain 'F' and (resid 78 through 84 )
39X-RAY DIFFRACTION39chain 'F' and (resid 85 through 99 )
40X-RAY DIFFRACTION40chain 'G' and (resid 2 through 17 )
41X-RAY DIFFRACTION41chain 'G' and (resid 18 through 52 )
42X-RAY DIFFRACTION42chain 'G' and (resid 53 through 75 )
43X-RAY DIFFRACTION43chain 'G' and (resid 76 through 91 )
44X-RAY DIFFRACTION44chain 'G' and (resid 92 through 108 )
45X-RAY DIFFRACTION45chain 'G' and (resid 109 through 120 )
46X-RAY DIFFRACTION46chain 'G' and (resid 121 through 135 )
47X-RAY DIFFRACTION47chain 'G' and (resid 136 through 145 )
48X-RAY DIFFRACTION48chain 'G' and (resid 146 through 156 )
49X-RAY DIFFRACTION49chain 'G' and (resid 157 through 185 )
50X-RAY DIFFRACTION50chain 'G' and (resid 186 through 200 )
51X-RAY DIFFRACTION51chain 'H' and (resid 1 through 37 )
52X-RAY DIFFRACTION52chain 'H' and (resid 38 through 94 )
53X-RAY DIFFRACTION53chain 'H' and (resid 95 through 109 )
54X-RAY DIFFRACTION54chain 'H' and (resid 110 through 124 )
55X-RAY DIFFRACTION55chain 'H' and (resid 125 through 162 )
56X-RAY DIFFRACTION56chain 'H' and (resid 163 through 203 )
57X-RAY DIFFRACTION57chain 'H' and (resid 204 through 215 )
58X-RAY DIFFRACTION58chain 'H' and (resid 216 through 244 )

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