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- PDB-6puj: Structure of human MAIT A-F7 TCR in complex with human MR1-3`OH-P... -

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Basic information

Entry
Database: PDB / ID: 6puj
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-3`OH-Propyl-5-OP-U
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • Human TCR alpha chain
  • Human TCR beta chain
  • Major histocompatibility complex class I-related gene protein
KeywordsIMMUNE SYSTEM / MAIT / MR1 / Metablite presentation
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 / 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 / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding ...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 / 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 / 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 / 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 / intracellular iron ion homeostasis / defense response to Gram-negative bacterium / amyloid fibril formation / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / lysosomal membrane / external side of plasma membrane / endoplasmic reticulum lumen / Golgi membrane / focal adhesion / innate immune response / 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 / membrane / identical protein binding / plasma membrane / cytosol
Similarity search - Function
MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / 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-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / 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 / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Chem-Q7S / 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: 1.92 Å
AuthorsAwad, W. / Keller, A.N. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Nat.Immunol. / Year: 2020
Title: The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Authors: Awad, W. / Ler, G.J.M. / Xu, W. / Keller, A.N. / Mak, J.Y.W. / Lim, X.Y. / Liu, L. / Eckle, S.B.G. / Le Nours, J. / McCluskey, J. / Corbett, A.J. / Fairlie, D.P. / Rossjohn, J.
History
DepositionJul 18, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 19, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 11, 2020Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.year
Revision 1.2Mar 18, 2020Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3Apr 1, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.4Oct 11, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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


Theoretical massNumber of molelcules
Total (without water)188,81815
Polymers188,1008
Non-polymers7177
Water28,1211561
1
A: Major histocompatibility complex class I-related gene protein
B: Human TCR alpha chain
G: Human TCR beta chain
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,4558
Polymers94,0504
Non-polymers4054
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9010 Å2
ΔGint-61 kcal/mol
Surface area36750 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
D: Human TCR alpha chain
E: Human TCR beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,3637
Polymers94,0504
Non-polymers3133
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8870 Å2
ΔGint-61 kcal/mol
Surface area36090 Å2
MethodPISA
Unit cell
Length a, b, c (Å)218.607, 70.776, 143.802
Angle α, β, γ (deg.)90.000, 104.562, 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 Human 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) / Gene: TRA@ / Production host: Escherichia coli (E. coli)
#3: Protein Human 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)
#4: 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*PLUS

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Non-polymers , 5 types, 1568 molecules

#5: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#7: Chemical ChemComp-Q7S / 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione


Mass: 254.243 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H14N4O4 / Feature type: SUBJECT OF INVESTIGATION
#8: Chemical ChemComp-NA / SODIUM ION


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


Mass: 18.015 Da / Num. of mol.: 1561 / 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: 2.86 Å3/Da / Density % sol: 57.03 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 100 mM BTP (pH 6.0 - 6.5), 8-20% PEG3350 and 200 mM sodium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.953736 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 11, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.953736 Å / Relative weight: 1
ReflectionResolution: 1.92→45.77 Å / Num. obs: 162028 / % possible obs: 99.63 % / Redundancy: 3.5 % / Biso Wilson estimate: 36.68 Å2 / CC1/2: 0.999 / Net I/σ(I): 15.88
Reflection shellResolution: 1.92→1.99 Å / Num. unique obs: 16074 / CC1/2: 0.781

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4L4T

4l4t


Resolution: 1.92→45.77 Å / SU ML: 0.2013 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.1125
RfactorNum. reflection% reflection
Rfree0.1936 8143 5.03 %
Rwork0.1625 --
obs0.1641 161946 99.64 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 48.62 Å2
Refinement stepCycle: LAST / Resolution: 1.92→45.77 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12756 0 44 1561 14361
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004913827
X-RAY DIFFRACTIONf_angle_d0.72318960
X-RAY DIFFRACTIONf_chiral_restr0.05042027
X-RAY DIFFRACTIONf_plane_restr0.00432506
X-RAY DIFFRACTIONf_dihedral_angle_d16.64338453
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.92-1.940.30513120.27885053X-RAY DIFFRACTION99.59
1.94-1.960.27712660.27145095X-RAY DIFFRACTION99.63
1.96-1.990.24372300.24435104X-RAY DIFFRACTION99.55
1.99-2.010.27532590.23565140X-RAY DIFFRACTION99.76
2.01-2.040.27092870.22435062X-RAY DIFFRACTION99.79
2.04-2.070.24072740.2145099X-RAY DIFFRACTION99.89
2.07-2.10.21152650.19985112X-RAY DIFFRACTION99.81
2.1-2.130.25042780.19785149X-RAY DIFFRACTION99.85
2.13-2.160.23992470.20115094X-RAY DIFFRACTION99.96
2.16-2.20.23212690.19115132X-RAY DIFFRACTION99.89
2.2-2.240.22292830.18495094X-RAY DIFFRACTION99.85
2.24-2.280.22722540.1855148X-RAY DIFFRACTION99.8
2.28-2.320.21382580.18625119X-RAY DIFFRACTION99.76
2.32-2.370.23172450.18845160X-RAY DIFFRACTION99.91
2.37-2.420.2152730.1785093X-RAY DIFFRACTION99.8
2.42-2.480.22763010.17755066X-RAY DIFFRACTION99.8
2.48-2.540.22932800.17985134X-RAY DIFFRACTION99.85
2.54-2.610.2122400.1795178X-RAY DIFFRACTION99.89
2.61-2.680.22322810.1815106X-RAY DIFFRACTION99.8
2.68-2.770.22342690.18485148X-RAY DIFFRACTION99.72
2.77-2.870.22522710.18745134X-RAY DIFFRACTION99.78
2.87-2.980.22032760.17815121X-RAY DIFFRACTION99.85
2.98-3.120.22032710.1685144X-RAY DIFFRACTION99.72
3.12-3.280.16882610.1595134X-RAY DIFFRACTION99.32
3.28-3.490.19393080.15825080X-RAY DIFFRACTION99.1
3.49-3.760.18712480.14195134X-RAY DIFFRACTION99.08
3.76-4.140.16062870.1355160X-RAY DIFFRACTION99.38
4.14-4.730.13432880.11415164X-RAY DIFFRACTION99.53
4.73-5.960.15762770.13025164X-RAY DIFFRACTION99.11
5.96-46.410.18872850.17015282X-RAY DIFFRACTION98.65
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)
11.01161883931-0.0201652602434-0.2255576621940.770522450239-0.6324325292920.862332345464-0.00922926262527-0.08264321401390.1664023961050.07712301338750.08720706862370.04264441945740.0437700423854-0.1929840657948.44094586188E-60.2395257860040.00352264813286-0.03079619308690.3357924002070.01372263209670.371939314502-48.731894328744.1047815696192.746356633
20.8260602916970.150219922841-0.1227188636130.452676011603-0.3447106857860.429532841810.02239976776870.1070302515570.162634219604-0.07107926852880.00755047477213-0.1181008382380.0595815867392-0.03845594013655.17056557518E-60.290504897155-0.0170614745421-0.0112926297820.2873400085970.01467835698970.449213461092-36.47115434147.6843778088182.286834104
30.03194786798480.1214609992420.003415602192570.3003500671470.02027603569730.1117114160450.1503612421750.0272969465549-0.182358217147-0.03011596395580.0873208954409-0.0148787808160.284391716418-0.1553107314370.0004281077755940.300412209567-0.0966846937365-0.07207792416120.3856786330080.05939525596910.335168583348-54.506236525130.2788502061180.359656997
40.525436613156-0.211791995984-0.1707322477340.9091983108720.553875102570.3128898782670.001342479240640.1285724263190.25644210053-0.314180999821-0.05816832909550.0358495452983-0.2047968705170.00278420173065.5747600271E-60.399160480812-0.104283714119-0.1005087624880.6732102956290.2159753959950.483414117732-68.157687861947.2021797552160.778485547
50.504848250076-0.619827408460.5772955210930.621394006544-0.5553456390470.594343335901-0.0366394010685-0.01304115278330.0374589973458-0.03070569899850.01746036756220.001690316576970.0318359248491-0.0107015513474-0.0001962867709660.3095351386220.02021864275630.003657531015550.215677550061-0.03190798788420.323331666071-18.945997775123.4028415046195.690008712
61.41365160905-0.676147248733-0.2300294533970.8716913871610.9035181290071.23322300681-0.07279437189880.155531639272-0.1713501952850.179468810998-0.05385045822350.04153249304470.118034475706-0.103712704913-0.0005087643862170.381034973906-0.00311491737080.04908123126310.205342345738-0.0183344653940.3521547016790.6225971208059.57161569863217.037340758
70.2183738407980.0270862024935-0.1237264921680.6297433493960.1010933739120.988721497363-0.0109840396496-0.2234420843870.01641385730890.0297865221884-0.0817634909621-0.137631621992-0.128817226034-0.0135763802152-3.17992617557E-60.3851521516780.01468245977490.009615014095530.464091802450.06077979884330.3447189226625.8052364227229.605078131255.845361371
80.413100008961-0.415164701821-0.3496827748690.8094964214780.495273116460.483955273381-0.0151688778128-0.0738866645021-0.0368732528109-0.0811422654332-0.202278680959-0.06802240059220.0178502453886-0.146462269199-1.2443860695E-50.3486605919470.03622187915010.01933244309430.3891931642760.05255598853530.304360762083-1.7520455926619.1368822139245.950615514
90.0825497332441-0.0791622593743-0.07587755441830.0681142033627-0.0179294483750.1458157605790.0624930302585-0.08665946857450.107969200362-0.0215578879612-0.05681802804080.13095968593-0.226496116604-0.576833108825-6.0920552715E-50.4216746132710.1027387293230.002100536354140.437537975816-0.00868530398560.362306932264-3.7449504621440.4350921935246.152855629
100.3268743862310.05656232682670.3823601266220.446320587235-0.319323215630.4752183191580.208839599632-0.0556177412640.150741443184-0.0988943301958-0.0994542017238-0.168856425882-0.3686973326310.123651134454-1.45114997459E-50.416059335945-0.007027153837130.01317704361530.2169046544410.00779067457510.42997287870523.22438079542.1976135182229.029616932
110.10194941773-0.04747965361460.00520321081650.0890601406899-0.05279964900490.0627834647821-0.06220265801030.0285030633223-0.08151115944670.112132708105-0.004647553327060.02882933032690.04590591578910.0374265325395-2.20712464138E-60.4154450824010.0118282355690.03761315851070.2201738457370.01407198800360.42039312785820.523382048438.5973458472225.380931085
120.4542033239330.3299308770180.3189505834210.689636232047-0.06231683363090.273168137769-0.01451266028870.0797140378277-0.0496916380891-0.03898590341630.0318689681518-0.152647976210.0721448230270.04434012277157.8828036812E-70.3909126842140.01091537258760.0574181146130.227845980350.006542210508780.41171482488721.667112977137.5444596931222.345166599
130.641418487468-0.309710724491-0.1770933217570.3445789644970.08097857757080.725095689773-0.0882411555132-0.1182448850640.136633839365-0.0400700034086-0.01598710363190.03711381362590.0335687890472-0.126727953288-0.001534327204620.304497040530.0687490772418-0.01039033586740.503524418583-0.09298798051130.239387566314-27.064196996529.2402846323257.070748402
140.101490129183-0.0930181091044-0.03762035934240.3761589873450.2757879011040.2081052236910.0787580399652-0.1831533657440.1084855596280.0902580525607-0.08259436379360.171461146645-0.00710952294334-0.291336245317-0.01346732023380.34851199173-0.02690078960050.05328734794740.855542113666-0.1086610854710.384989538753-52.946071021826.3520123623276.871868853
150.2412110418890.04795965498680.07921977241770.0950880189201-0.2166381010290.315525519385-0.02874930514370.5429284752170.4673272092520.1091758144320.1609714210390.3146540387160.3397231328040.139631135988.21746630309E-60.697604267473-0.01039323167310.03153141929881.01720416121-0.1360269157410.838588420133-50.223257446529.5100225337275.15049678
160.03596570327740.03525525652720.01834093600230.349775550147-0.175833383870.104684794823-0.0575977680991-0.08518487622950.748315147855-0.3114441848150.1092069305350.5233826155550.393467727156-1.034124630660.01675553612050.6028941801670.05861242166710.04035387734421.0820881892-0.2268844764460.856420801246-57.093170453832.3755570549279.726247988
170.9130833332040.42718882513-0.0570773926590.5586695105160.1835870132320.536743231471-0.0735196649813-0.2626400407440.05382907974320.132490826876-0.118357918837-0.09507092981690.08292509980250.0649062665687-0.0158807618760.4491261146840.134244792666-0.01626144304260.617120896419-0.07441899988770.287199648475-12.359037012228.4026474409276.599415404
180.3356982889470.000625642549986-0.1355442492990.514509061659-0.1553542697490.0774937298369-0.107891399942-0.1333069668420.139774683683-0.0939012631805-0.12799855195-0.0211382631846-0.141676879924-0.119304852618-2.23869650479E-60.4435261725070.09775074813080.009667610363310.596361068843-0.09069281041030.33285582976-14.456404738328.3637307582274.254496655
190.02079821624720.0599755352689-0.05081264055210.1417234160070.01291357133520.156003977005-0.0298207736946-0.2878113509460.0594861520590.1140350598730.336551192566-0.1648050781780.3703921516440.3731819934490.6364414863850.4994475862140.141241791950.07481241410480.765777629162-0.2177409201180.36133470148-27.290436279334.0332402076291.973853337
200.773864126562-0.5832369922331.054074238820.546438858535-0.2366217835980.6918794594290.2365033579740.132228213268-0.154118660270.1673380217560.2266421329490.0912481932120.3870426836440.004568286047531.18517749819E-50.621513605988-0.04694490102840.04986036917930.685181215426-0.09294256367830.409708286513-45.404668684523.7101325028284.767259369
210.3675657617710.00724929000850.05599114043240.813042380943-0.01642776214610.2221394465030.314456046571-0.783582037299-0.6609495317510.2549511551170.234067118107-0.3474953062270.499373278242-0.03837193397330.05803215967810.8902943971940.0175552834707-0.009463323047450.7778483889970.031852593440.460257047444-37.026278510820.7503753527294.917208328
220.6065731704-0.4529696355520.2390508111980.158270476946-0.1759421927340.3809316392880.0149186038707-0.1489418303370.07082823958340.138476818721-0.143350365785-0.011754553369-0.1039528835280.139148103513-9.32477132736E-60.375257933679-0.0339553164235-0.01838945892570.2853679333210.03940108217560.43256310107127.626491593734.1592728437241.905299711
230.630962918775-0.627240251844-0.08927080840980.722389527497-0.6401465809670.51881429464-0.0955201211174-0.4054192091090.095589415150.4210036468280.0898296504538-0.0806229702536-0.05743058593690.005450732245765.64334725279E-60.4191156206210.00295003834967-0.0469018870920.4365829234880.003892739685590.39287714315127.140636300533.3008053665249.189458038
240.188051213296-0.0834446508633-0.03622542751710.1635518889920.126461944410.0434535839468-0.170363982383-0.0792923968456-0.0496197151830.05413910223390.0574108146133-0.2577363528980.007602061836770.0550430940431-1.84697290326E-50.3720976966690.0196206377409-0.04064563842650.4289755959850.1010860051450.50460348622834.169955791727.3852311141244.982843266
251.17675342807-0.2826825898150.01794720522210.649869821772-0.4840279737570.953829885372-0.125495101724-0.1853048996270.0827034451007-0.02642970325430.0457279582483-0.0192447947247-0.055868475706-0.1461919933525.73660802829E-60.3268855553530.0569047515139-0.02185789955250.320453276522-0.05018618136270.320252039893-32.190572572734.4122145138212.508729679
260.0428378654595-0.02459446153490.04114492105250.0700577625644-0.01002412836530.08579643423120.0284004400386-0.05405119454-0.0425285419477-0.02368868533990.0129899225670.0114823893446-0.00396260779115-0.3049480970741.9317529397E-50.3553906737770.02199792833860.01432546859580.433566847843-0.02733309185610.359638580546-24.892503109520.699366278228.61086753
270.855323032216-0.457752075024-0.3069445495610.4606586649090.5235257517320.8032031792570.08437954026630.154089805738-0.08344374845150.012191466934-0.0635621674728-0.0426688266759-0.0874553630887-0.116005435804-1.59897372341E-60.3522157184790.03169333482160.01049517831410.231461124342-0.003896746191370.306986481329-2.7764855203520.3349925246221.161421618
281.1884468388-0.148287980415-0.3833370690050.161237154098-0.5044080031.21309652304-0.008249892121030.159493912233-0.00375749777140.2851104260220.185129334216-0.130884993346-0.261276026248-0.1552671403570.1946588507990.4534216371110.0451040710872-0.01317297081850.194438849904-0.1058260606180.396696829813.6217921651628.8807866826226.758588988
290.1648180817430.1195728361060.1874559655890.7286217750650.2224435909160.7712073906850.136080842778-0.1734760950710.03462657029120.0210438665161-0.0640988315694-0.0178890723302-0.0354927472081-0.06797249606281.34287042837E-50.4039206525340.0644072536427-0.02850271797960.391337224361-0.04112197432320.326687076965-14.10619157725.7357277155234.611780251
300.144884561180.0217718808761-0.05201213430470.05867328541270.06445051961830.152106085867-0.09531143635940.008482977789030.472460467297-0.402562673569-0.0545965314517-0.292918719269-0.167709536816-0.511197896933-0.001770422125110.4001943688340.0298660081327-0.04744785635440.5975199942480.1481491377480.81209849879-61.495213907858.7393520656178.265721536
310.0225395253937-0.02506612101880.007018089219750.012275030604-0.0059926182725-0.01127423117-0.1185617253520.1111968756470.05586535237140.0407725043856-0.1492376669770.548094013437-0.0296880728829-0.632173998981-0.07742790416840.397673538568-0.00409503113649-0.1866829779320.9224300856750.1162121197330.92016745167-81.940286568846.8626579329175.71943651
320.0630682455434-0.127099064075-0.1403057917480.2756904130060.2105043788420.578066261327-0.0359051307318-0.0130697196693-0.128033457198-0.1135925465640.1594851774570.0711024511866-0.347549995203-0.6317097833920.4231388831510.2883436003320.0614603324739-0.08560984091370.7603165979970.1379149759430.673163686078-69.359477713252.0072230148181.11441886
330.018793252192-0.03451322610740.06683508398220.134520901471-0.2636390544440.392601567356-0.2615172195-0.2426454756960.4399380788490.135517945683-0.05314636494310.156150647543-0.610484050823-0.247751328406-0.04336891829730.3834679380460.173586018558-0.05968643414390.631404703617-0.1203603438790.821479963623-64.698400986859.9231463939187.603776292
340.00242759093137-0.000287603319389-0.003881225213820.001789218368320.001290370542480.005790884924060.114584334507-0.0657178929980.1260039795160.1351104590660.1020949077620.033151290929-0.136296912462-0.0880426663121-0.01590716904680.3803042762160.249594342291-0.006508393089961.18462646907-0.2426290886121.24840763149-78.195358087261.2309888819188.584728152
350.0203236319079-0.00208342954968-0.01067244989170.003932877253830.003372081112690.000899290731266-0.0963220329069-0.0975659320637-0.09216870641250.13456582959-0.0445858797060.04312225872570.141083331841-0.123678114509-3.16746343208E-50.5043533616810.070175775906-0.0250072251531.044378685040.0294995412990.717102908361-72.463457157951.9209017522191.488459016
360.02780717240210.00183043302934-0.01684478112160.01225645655940.006160178999860.00959868829913-0.0910048561538-0.198755350706-0.3453365945750.01425795126770.2496619815570.233358468518-0.242305855976-0.1609057608230.0001005662787180.3547449840167.3930418166E-5-0.03797980144950.5043321046890.07876272176570.537087861396-57.847203243449.1082000247187.492337258
370.146380242559-0.14692284235-0.06407784448620.0945574061720.156767826170.0957443127901-0.252643185655-0.06838826084430.219498242676-0.1193501933390.1527143586720.135191210545-0.130690580511-0.2466668609990.00201930760110.2868673397660.0231482860823-0.02563955468920.5844344998580.05742004428350.560238345858-63.610355608451.4382695192183.298667876
380.0940335158431-0.191199511584-0.03903986577470.384893848170.07683627229020.0842806753545-0.06578414738150.01674428399390.168634682649-0.1048939722170.126638546721-0.0840921611483-0.276082473844-0.1002148268340.08810325313250.5202833489550.185369196578-0.2341629563011.226879909090.04280955834531.34756183701-85.620389848257.5837988071179.108070055
390.0182230241324-0.0555436806959-0.07572550100530.05663081804210.09313066122460.4931825335870.146804017239-0.1797645392440.197738243902-0.00240567471684-0.005465927417920.508501599573-0.60743520497-0.7375328910130.08156629834780.4031056919760.146986411227-0.09006873319530.586655655073-0.04323681852441.06069793805-65.861273193464.900587435184.475373873
400.0103557092505-0.01365855879970.02989454217870.0113294584022-0.00666187522055-0.016805924171-0.2694899933970.03073025556210.0168447806335-3.40311673939E-50.0520655580239-0.06268817285130.0346802625701-0.2480532368288.62053654168E-60.4647833847360.127912444319-0.1163821112890.89301814220.1653454464361.03300169256-74.478068228360.2972470725176.670431367
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 83 )
2X-RAY DIFFRACTION2chain 'A' and (resid 84 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 1 through 120 )
6X-RAY DIFFRACTION6chain 'B' and (resid 121 through 200 )
7X-RAY DIFFRACTION7chain 'C' and (resid 0 through 84 )
8X-RAY DIFFRACTION8chain 'C' and (resid 85 through 158 )
9X-RAY DIFFRACTION9chain 'C' and (resid 159 through 171 )
10X-RAY DIFFRACTION10chain 'C' and (resid 172 through 195 )
11X-RAY DIFFRACTION11chain 'C' and (resid 196 through 216 )
12X-RAY DIFFRACTION12chain 'C' and (resid 217 through 270 )
13X-RAY DIFFRACTION13chain 'D' and (resid 1 through 102 )
14X-RAY DIFFRACTION14chain 'D' and (resid 103 through 135 )
15X-RAY DIFFRACTION15chain 'D' and (resid 136 through 165 )
16X-RAY DIFFRACTION16chain 'D' and (resid 166 through 198 )
17X-RAY DIFFRACTION17chain 'E' and (resid 3 through 73 )
18X-RAY DIFFRACTION18chain 'E' and (resid 74 through 109 )
19X-RAY DIFFRACTION19chain 'E' and (resid 110 through 124 )
20X-RAY DIFFRACTION20chain 'E' and (resid 125 through 203 )
21X-RAY DIFFRACTION21chain 'E' and (resid 204 through 244 )
22X-RAY DIFFRACTION22chain 'F' and (resid 0 through 30 )
23X-RAY DIFFRACTION23chain 'F' and (resid 31 through 77 )
24X-RAY DIFFRACTION24chain 'F' and (resid 78 through 99 )
25X-RAY DIFFRACTION25chain 'G' and (resid 1 through 109 )
26X-RAY DIFFRACTION26chain 'G' and (resid 110 through 124 )
27X-RAY DIFFRACTION27chain 'G' and (resid 125 through 202 )
28X-RAY DIFFRACTION28chain 'G' and (resid 203 through 215 )
29X-RAY DIFFRACTION29chain 'G' and (resid 216 through 244 )
30X-RAY DIFFRACTION30chain 'H' and (resid 1 through 11 )
31X-RAY DIFFRACTION31chain 'H' and (resid 12 through 19 )
32X-RAY DIFFRACTION32chain 'H' and (resid 20 through 30 )
33X-RAY DIFFRACTION33chain 'H' and (resid 31 through 41 )
34X-RAY DIFFRACTION34chain 'H' and (resid 42 through 46 )
35X-RAY DIFFRACTION35chain 'H' and (resid 47 through 51 )
36X-RAY DIFFRACTION36chain 'H' and (resid 52 through 56 )
37X-RAY DIFFRACTION37chain 'H' and (resid 57 through 71 )
38X-RAY DIFFRACTION38chain 'H' and (resid 72 through 77 )
39X-RAY DIFFRACTION39chain 'H' and (resid 78 through 90 )
40X-RAY DIFFRACTION40chain 'H' and (resid 91 through 97 )

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