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- PDB-6puc: Structure of human MAIT A-F7 TCR in complex with human MR1-5-OP-RU -

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Basic information

Entry
Database: PDB / ID: 6puc
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-5-OP-RU
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 / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / early endosome lumen / 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 / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / early endosome lumen / positive regulation of receptor binding / 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 / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / response to molecule of bacterial origin / regulation of erythrocyte differentiation / 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 / positive regulation of T cell mediated cytotoxicity / peptide antigen assembly with MHC class II protein complex / negative regulation of neurogenesis / MHC class II protein complex / positive regulation of receptor-mediated endocytosis / cellular response to nicotine / recycling endosome membrane / phagocytic vesicle membrane / specific granule lumen / peptide antigen binding / positive regulation of cellular senescence / 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 / negative regulation of epithelial cell proliferation / Modulation by Mtb of host immune system / positive regulation of T cell activation / sensory perception of smell / negative regulation of neuron projection development / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / late endosome membrane / T cell differentiation in thymus / positive regulation of protein binding / ER-Phagosome pathway / iron ion transport / protein refolding / early endosome membrane / 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 / endoplasmic reticulum lumen / external side of plasma membrane / 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-Q87 / 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: 1.85 Å
AuthorsAwad, W. / 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 / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: Beta-2-microglobulin
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 alpha chain
H: Human TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)189,15417
Polymers188,1008
Non-polymers1,0549
Water30,3011682
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: Human TCR alpha chain
H: Human TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,5318
Polymers94,0504
Non-polymers4814
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
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)94,6239
Polymers94,0504
Non-polymers5735
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)217.967, 70.248, 143.634
Angle α, β, γ (deg.)90.000, 104.808, 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


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 Beta-2-microglobulin / Beta-2 microglobulin


Mass: 11879.356 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli (E. coli) / References: UniProt: P61769
#3: Protein 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) / Production host: Escherichia coli (E. coli)
#4: 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)

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Non-polymers , 5 types, 1691 molecules

#5: Chemical ChemComp-Q87 / 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol


Mass: 330.294 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H18N4O7 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#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.: 1682 / 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: 2.83 Å3/Da / Density % sol: 56.47 %
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: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Jun 23, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.85→48.34 Å / Num. obs: 179134 / % possible obs: 99.9 % / Redundancy: 5 % / Biso Wilson estimate: 28.73 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.067 / Net I/σ(I): 10.6
Reflection shellResolution: 1.85→1.88 Å / Redundancy: 5 % / Rmerge(I) obs: 0.791 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 8788 / % possible all: 99.8

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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: 1.85→48.34 Å / SU ML: 0.1743 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.2521
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1783 9024 5.04 %
Rwork0.1594 169945 -
obs0.1604 178969 99.83 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 40.44 Å2
Refinement stepCycle: LAST / Resolution: 1.85→48.34 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12593 0 66 1686 14345
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007213432
X-RAY DIFFRACTIONf_angle_d0.884918393
X-RAY DIFFRACTIONf_chiral_restr0.05871989
X-RAY DIFFRACTIONf_plane_restr0.0062403
X-RAY DIFFRACTIONf_dihedral_angle_d15.77888132
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.85-1.870.2973250.27575558X-RAY DIFFRACTION99.76
1.87-1.890.26592750.2585689X-RAY DIFFRACTION99.82
1.89-1.920.28953160.25525561X-RAY DIFFRACTION99.73
1.92-1.940.27093180.24635629X-RAY DIFFRACTION99.8
1.94-1.970.25613030.22845611X-RAY DIFFRACTION99.86
1.97-1.990.23783000.21495652X-RAY DIFFRACTION99.88
1.99-2.020.22293130.20465632X-RAY DIFFRACTION99.92
2.02-2.050.23023380.19625630X-RAY DIFFRACTION99.98
2.05-2.080.23252940.19225638X-RAY DIFFRACTION99.85
2.08-2.120.21653030.18295645X-RAY DIFFRACTION99.88
2.12-2.150.1973120.17955598X-RAY DIFFRACTION99.97
2.15-2.190.19322830.17325723X-RAY DIFFRACTION99.98
2.19-2.240.19042950.17095588X-RAY DIFFRACTION99.93
2.24-2.280.2242880.17715668X-RAY DIFFRACTION99.78
2.28-2.330.21083020.17615654X-RAY DIFFRACTION99.93
2.33-2.380.21322980.17355673X-RAY DIFFRACTION99.98
2.38-2.440.19743170.16625642X-RAY DIFFRACTION99.95
2.44-2.510.20973120.17015658X-RAY DIFFRACTION99.9
2.51-2.580.19172760.16745681X-RAY DIFFRACTION99.92
2.58-2.670.1892720.16815671X-RAY DIFFRACTION99.87
2.67-2.760.17253140.16645666X-RAY DIFFRACTION99.92
2.76-2.870.19922900.16865689X-RAY DIFFRACTION99.93
2.87-30.17122980.15655675X-RAY DIFFRACTION99.95
3-3.160.18422840.15515672X-RAY DIFFRACTION99.87
3.16-3.360.16423070.15335733X-RAY DIFFRACTION99.87
3.36-3.620.14153090.13825656X-RAY DIFFRACTION99.85
3.62-3.980.15572960.13525727X-RAY DIFFRACTION99.77
3.98-4.560.12383180.1185693X-RAY DIFFRACTION99.82
4.56-5.750.14322900.12515798X-RAY DIFFRACTION99.87
5.75-48.350.18112780.17025835X-RAY DIFFRACTION98.58
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)
11.57164219181-0.121128560509-0.06926625119791.231218245270.8014156565171.640699610120.008538048282630.1098251751410.238724233758-0.05805870412690.0859690392427-0.124131289273-0.0008242065583910.189184669525-0.08289711052790.123390616778-0.0400070344136-0.01650920533410.182171559947-0.01583919779750.22655476799748.341300128477.3862555794224.361296711
21.153778839220.0770567568043-0.2807370213741.28654345210.2362323666920.6837721873060.00820114019599-0.09593513244570.2933262354310.1192943118780.02620557498870.248264639925-0.0561788729198-0.0248228926731-0.03287005639570.182070554199-0.0071748356356-0.008098148417530.155782866994-0.02860719937690.29630475834936.050420297780.7616604943234.885136602
31.627074759050.40959231010.8551795139350.568325345818-0.2314535088640.821585240851-0.0887103909528-0.252682046920.2773881328930.2381916896690.116129734505-0.119877193561-0.06026855710780.2129502114830.0004901333773850.3055018690350.103275678937-0.07624655604360.46037101507-0.1662337963110.36256014554262.783251345375.0481191545247.742829657
40.6563937614691.197932003451.070606812526.181753612773.363547747352.79182075336-0.0261919092003-0.2269236571130.3285955065370.5547639415730.0126324080554-0.153033608334-0.20204713429-0.0366717598282-0.01663724180810.4262696256720.103437235919-0.0950278377620.6320278589-0.2269930989440.42956108262368.615366120678.0136643839262.536664529
51.33971826743-0.342314572184-0.05713833319671.00255785531-0.1324230588211.081893301990.0187189075632-0.06531943425290.3753959676880.1332797701080.06291063635440.118080991888-0.2440062805050.214294311713-0.1083629097270.371278528357-0.0753172572444-0.06679745518390.451468042013-0.1669930464980.67565367095459.916413158292.3301787338238.353779276
60.320128106272-0.223135040860.1291447031440.178517681925-0.2293729267160.970402852936-0.202444510447-0.2589314374220.0508693821231-0.0281746306335-0.0462896709843-0.6444158517370.02606377590820.6447357206290.1278443188670.3481678194470.0256446568356-0.1631423591470.797332570987-0.1284584543980.79879648196880.714425051180.0164835078240.84404542
71.31202500976-0.5474088365580.2568258002170.332098073043-0.2018379574230.191256432814-0.08378396742890.168146248825-0.0904676963897-0.1300962160430.246127453144-0.414446953311-0.04919916187170.498729226949-0.1076264961480.264562210364-0.062910033763-0.06683837984950.570735631134-0.1263820556890.66155356895968.961068333384.9677421827236.030427709
84.98338198576-0.2419280632490.2945580486080.0428872151134-0.05988427574320.234038892411-0.05770936774260.2722650121550.379058442955-0.3868863190490.0822705367951-0.323094344421-0.319641041560.452998380520.006095047545510.305956402146-0.1351617985860.01611904599230.5126094515950.005231717163290.66772182629163.883913792292.952175772229.549657865
93.136028904072.352759686330.4496407326392.054947475220.08166972205940.737883599606-0.08258765022970.2256996265170.489207410395-0.336253487463-0.146373984089-0.3530188036660.03544571840810.326299649190.159417826270.308379692929-0.177675845570.04338129364370.731142721356-0.007792518245970.76759217433974.479057268489.3321669501227.187254183
103.74477547076-0.613843684706-1.577101846930.5857881808720.07533310667880.932091212943-0.01019692401280.07805020959160.028534640051-0.06944400332290.194890986303-0.198186873045-0.01085237404820.240020457975-0.08346871830960.208073592519-0.033509210212-0.02983648194280.291986785826-0.09308800217980.37733457878253.341355309383.7934535997233.54029498
116.077979928740.1927625148790.3951500922290.0875978682462-0.1349909805610.32965102178-0.08779245010120.3841167618980.0754588433909-0.1646392202820.0234193502456-0.260040310250.05955897874480.4865333879190.07018578106250.251303089812-0.03342017818490.01278719175760.619653493192-0.0664309062430.53173406387669.023354636383.9840366815232.420207803
120.528230824613-0.1267046231270.1671034274180.176677870093-0.2759090574660.5159063437340.1769828100370.03659719428370.379092491598-0.00760146911599-0.00297930411919-0.587111408079-0.6356484878820.687383067402-0.1055172016650.352493061237-0.196521187492-0.05971073251190.659297726590.0008508782493741.0925172177270.899480525595.8497287168234.057444048
131.77575367731-0.0653275397473-0.7480081058731.931723986690.5424980693861.82354902664-0.0231391293833-0.1612089093840.06522380581360.3666551437180.00357519028827-0.0448529683397-0.01665848333390.408406990433-0.08390672590120.461750619735-0.150232833572-0.2315123898310.713208348472-0.1300234089180.90074794031974.099854955893.2096881671240.381061842
141.07738941601-0.30800830017-0.02263632005191.35539144197-0.1187308007541.58013701231-0.01956506372480.1998832346130.0995461419078-0.0510555113217-0.1659650794260.254796285738-0.236283386252-0.2047288571080.1675923359440.2178611596220.0265745285372-0.01881317191640.295620562111-0.04042423530780.199685916467-7.9557392875566.5869371115163.755449521
151.04343569090.10823733333-0.08523679545151.23491601727-0.1750072292511.128546215590.008016582205890.163027394711-0.1035131321870.0349539574365-0.1319600989060.06729782852830.0501774314695-0.03092799312650.09207379587420.226426424877-0.01834209325310.02409520872370.308558716405-0.05605870637450.1980786478370.67864808591553.7130051668166.492759139
161.95846823664-1.05481961945-0.3300310155992.292674555710.06215030414431.781377666110.004101335355450.1612842507690.1955688236230.0707704418434-0.0577718148069-0.146947631241-0.3061752911060.2781883306020.06969434838830.278329981275-0.0693508493111-0.01057800848530.2824611133770.0101076541940.2053105202833.7477282214973.465056629170.788524604
170.7810809208930.4034602928450.2455639286321.20324423172-0.01599165431830.4765228503250.1687954787770.03989892487710.2195373645850.0923140791394-0.03572794933450.323762052379-0.219395294726-0.137499586413-0.04837115735620.370280065070.04402573073840.01184669028180.187706127635-0.01260175640160.351952909016-22.979720127575.5113202902187.624562611
180.9602120517880.193020169601-0.3677609662390.8382347900060.07503650614871.16733572832-0.036594082953-0.201471820687-0.07603108891720.11612095081-0.02019713878910.0844376262690.0564084495193-0.02707919333480.03658900317010.3623810195750.02664279674330.04496918323790.211132842006-0.009832161120060.35492113381-20.969719080269.6081446559190.780979444
191.753050780870.9848626990320.2093808132252.11026467595-0.281127534142.313716525580.169522967527-0.251541972534-0.09433297595530.330024978877-0.06787296238460.146144862767-0.126104771231-0.186133662761-0.1112054793220.3105649336880.04096405528940.04818456206210.1412262322660.01336890976640.324026287426-21.336616674873.1592102898195.931856066
202.60178475263-0.4536696016950.2836370881631.18770383548-0.3132275630681.2642142939-0.120690617470.04704822906630.213431657823-0.1290078284140.0756717022589-0.0988151238589-0.08443116992420.2269880938830.04895905475550.28113705125-0.0976422566386-0.03764406139590.563263044290.1635776902950.31383863534835.137691256866.1733110628157.741180325
211.645452738970.383388763251-0.3031882513870.2436110758560.04604963234350.724463702821-0.1001616524310.06549248002930.228762992402-0.0286745093619-0.0538582802966-0.079974539918-0.09042346844260.138836387730.1314262232610.26589607282-0.0753027827726-0.02992734753140.4292503114030.08673402861340.2414647402923.966438019465.125570765160.62883099
221.048347747810.129777870557-0.6124482650910.66235983211-0.3254502338441.52423354079-0.1532572565390.164824576623-0.0214846774805-0.05015721363730.0227023900521-0.03758139213260.04621762328440.2778175822320.1468942350120.279984429674-0.05952974671020.008918455315110.481865251370.05825187617410.24725511124624.058291202257.4040029982157.259704195
232.63682522255-0.591300866346-0.8984072303611.55806656512-0.1119013608081.95894262215-0.0143305830932-0.132296843947-0.09131066498470.222020427777-0.0861369000716-0.05699422802240.05341212720220.2263648858870.09824706024070.300670941311-0.0796764130111-0.0132273974740.4456067969690.09972946240820.25583270839428.394739385559.9036354116166.789255953
242.82745148394-0.866548679345-0.3397552964291.050032353030.1530944669421.26758001708-0.230471787497-0.0335721006151-0.274456246784-0.01504525392790.0861428463131-0.1207959743610.1694555819340.3434086075010.1521479645140.320341880978-0.06316076400490.02831780151510.5473124488370.09797435576030.28109479948632.800976037358.2784772728156.168541533
253.031823275450.239563809107-1.721820422240.0535874850232-0.04251023003641.04010057127-0.02708237093270.2767610897890.339499251961-0.0485613896088-0.0486827856709-0.0418989222088-0.00507430814870.09033436686280.1041129972520.299754753041-0.0612080902557-0.01658526442510.5301060639020.09094678530210.26868381694815.204111529867.5934780589156.606354224
264.99815303606-0.811259565394-1.282551793230.3392655796120.4749457702320.668522707484-0.0613543880806-0.1873803954140.04124361817860.03997656287140.123725212367-0.3297302096870.2068615936040.513402489223-0.01825163776930.3229257940770.0154094958582-0.0002002665912720.7506324380350.110848565690.38630361723949.465441548859.0663954082151.739763684
271.39446606989-0.06101239491060.2418899591831.14191713982-0.346673241372.791698764660.254117033184-0.05837553245250.558738984992-0.174495973312-0.0834578531111-0.0820909688059-0.5893831081870.198197106738-0.1992621868030.4713679405060.0441802459760.0841470897040.8274342902850.1202154312380.64501553504854.694350937563.8099638547138.327184804
282.89040163956-0.09699225330580.2826276576760.4117991569420.4834670165042.929824528140.126997065459-0.2977842915150.0820368042569-0.098887756140.0795438272064-0.3314157349470.421441304340.0636618055227-0.2508387237380.4584147144330.003542074585880.001968523792350.6903858840220.1901147701530.52754353331549.972933472158.0677935129140.552486022
292.93677850668-0.215111147995-0.1895716807861.86433483317-1.239849241830.8517871398110.045047444868-0.07899045297180.437056117342-0.1472741376760.0020861062069-0.129295611265-0.2224998498580.300261701891-0.1533666857310.621702733387-0.06737216028390.1497045412951.001558630520.2598981453130.86772351164557.668977392969.5807689346133.051828315
300.504494933694-0.0535534244404-0.2675800282710.6719893897750.3273485968251.09587053494-0.0737316301885-0.1153807661970.1186079465050.00342889141885-0.032424470486-0.146957161565-0.1769302799960.06137202425610.02506593095220.5987549272450.07803844751780.007490256393351.10367086-0.01146095241810.98051469798363.046711652765.0133888749142.327090416
311.69801615537-0.208869741338-0.3167733724760.52122846548-0.135644825671.62468549443-0.1128467437960.4593908436290.0449389915947-0.123209977767-0.123248330232-0.0729818960788-0.02985158013790.01429214845570.2192152785250.322564988058-0.0807513449665-0.0154244037450.5454432261930.06612456247550.21743138477812.589257899361.1356679064140.481647903
320.7684419560860.0382770907009-0.6340266710820.4133881160570.01340240225020.864869236263-0.06275532456080.3250813436140.163944918731-0.0771444891136-0.022718367253-0.00553321059619-0.0680803727746-0.06659053635760.09405182440090.346837584201-0.0918634052611-0.001925887096360.6201031353010.1298733225130.28924427171818.251754976862.7231605372138.294065108
332.03686245717-0.02902524978510.9138405963711.066277054410.05531348704881.279087011440.172506747904-0.144827039848-0.358564299287-0.02116429723040.2160434846030.04327086739690.385526053749-0.108701733002-0.33531640030.490009401470.01074906647530.01571546691860.6257401016640.1243835757440.35327716520345.92418155356.2369005687132.517875986
342.073828186160.2324409239490.2954505039181.003555973650.6146666033640.9803277946220.3397007777760.399682450976-0.64424256924-0.2438967067350.1981319600030.2118927608270.41232277933-0.159834805571-0.303462223810.641712649864-0.0813849656015-0.03093225513110.6664327487740.08383756977640.3684327578236.491981762253.7224084248122.282624164
351.649431397810.009495162117910.06253611487391.65331622032-0.166164049071.37155380184-0.06849314098040.245691742446-0.1738275018480.0603721299770.0271553939439-0.2404525259190.1188332704390.01427990369880.06195007706270.2893571687460.01633589139110.009860068480360.24851894383-0.06784072659020.359250074388-24.328766536257.2140585917173.982635953
361.27747179265-0.269229627407-0.03426050725971.683294937790.4346611989510.965943017502-0.1429251845550.1134663937880.2023952157570.0509432537531-0.01777156987920.353847607904-0.294703371828-0.1980882550870.07607266390860.3005133270850.0695085899098-0.04314848594580.218023648437-0.03376647566390.363245908115-29.221176885473.2244630117175.013788309
372.90493778007-1.338692146790.1865145275251.781695192170.063594741891.00677082480.03135923471280.486902719030.0601990432399-0.446984973414-0.003814345085980.164448187644-0.0883691059443-0.0603273515208-0.001793848230240.2721033191190.00525647229215-0.06560395592920.39074216653-0.04656991828390.310133583358-27.788084866160.5966404975165.167798873
384.751396326710.1713168599270.3535057541430.445125891782-0.02734940849840.407943532855-0.1806932589680.6172805166760.219778658725-0.3875126634320.1071822417660.320204380659-0.154652951553-0.1008936946430.007244314612810.4007458133170.00888263255863-0.09705537283620.6027142073310.06198652565080.470717872556-33.224992006170.2435023677163.275234855
393.6270911985-1.309928554652.260852312253.32700136566-1.164970239193.183386810840.01604813099820.5659174195590.231793395693-0.3315508598220.129708878105-0.05079478678140.003153713633810.03070136199360.02434647081090.271106982285-0.00237399509109-0.0169855071760.409873925607-0.04068287923050.269127609178-15.806282745264.3028918085166.189035456
403.30274697672-1.547232284250.3663407780192.96452559707-0.1678761868291.16789428585-0.1569376495170.1382175078610.125325797156-0.07925335935930.2282599053740.00385511607389-0.1581710875410.0543490418143-0.07318852926160.217720236964-0.01987346431530.004815644070030.22425096615-0.02978520973550.176298730141-21.753071617865.9977277176170.371100671
411.30208545909-0.0566708739772-0.07664602483131.444859664560.007936029230960.914357139667-0.02797309629530.415812272111-0.0438130716542-0.0837595285413-0.1524778558730.5378447483680.0192065284438-0.2932585458790.08414250761590.2699846916930.00540471841927-0.04856284680170.385389925546-0.1156108724680.476014690904-35.235049409961.2081887289169.289966729
422.08284901363-0.457387812145-0.257238324995.154470253532.309193039043.437940635720.0257103956166-0.3085815015190.5676770664050.2590364698660.05602890498650.0717163901881-0.275291049538-0.385100772555-0.07087833330780.2471084859750.03760941462370.02178663144140.416468290487-0.06502089097040.465366556703-36.388624736465.9353099925176.618815126
431.559316160210.539155846479-0.05562048814390.9719090244240.04882690111920.788788936154-0.0100230031354-0.0689177469948-0.0612871567540.008078678610020.0411046715728-0.02199467771510.03729866095570.105703010825-0.0434094559280.308477164976-0.03614382367970.0126326987940.1689408129610.01260556579020.30156599179617.376946584350.3775655927220.687065489
441.096063742720.4427568889650.02903219488891.224395352750.3239038924080.78171574956-0.03561705644660.09012708470160.03378197214070.005846271515850.07338325188620.004757031381760.11655766115-0.0214918409153-0.02884623761780.247408594679-0.0382557495328-0.005072817832350.1606702051770.02941634183970.24996964925523.994099321459.950953809222.451980436
453.629757678770.02143914125181.254340513830.8739898062570.3609583827651.75187774557-0.0387002509273-0.325333722551-0.03389983373430.0221875840030.0197950474417-0.002518160490760.141439678919-0.197439305867-0.006175409809260.270312592173-0.04356128168420.009018460100790.1629704593470.01998598570020.27240232265519.534924535858.8727085711230.057549472
462.647919364030.5795521368470.4532405950840.7128742488060.08225153127790.760934990069-0.005827542942080.008116567161870.1050285197340.01667313754750.04598610207110.152872534467-0.00906267312106-0.107722920384-0.006353707038780.292675395193-0.04332309379230.004688362126750.1668178129510.02562086712290.27570485138314.60408675658.1486499399219.356503302
471.282158163460.517507677520.3659408247130.8072982513420.3265896908490.655202567922-0.1887550377730.179877179261-0.049928802768-0.1248148189390.15619315388-0.01437936130960.01011630004130.08494996681570.001242530448860.202406656429-0.0354630918933-0.0008235419696380.1657215225610.01666834230980.18449045230426.23008613257.0566642099218.30266715
482.497742967830.5526524628280.8618244450571.44595185458-0.5585468707770.6563639108360.0449103206958-0.324083474485-0.0112520209866-0.120699622845-0.1935419785420.1275515115990.0815956981925-0.287524751680.1614750423710.276705504879-0.03857105829810.01841376750490.1945363865160.02506624763750.262839972953-7.1743776532645.4187938166208.23349102
490.4388770972760.152476950806-0.6362646681570.449257444965-0.4529155286123.40234568072-0.08240509003270.159247935068-0.17761599687-0.2060300148360.01034216996150.102609728880.204070767441-0.2567153646870.08915361587320.384966182978-0.03779274607370.02252974698730.187353153151-0.02413918077750.277739081748-2.5157131544245.5427056423190.329228066
502.005466353770.481337797888-0.4469370889280.8385191287760.1558826264883.642835315280.0555731347351-0.314613684848-0.0166976494384-0.0738475783829-0.0556616195152-0.088747386720.09592228071580.2116015684880.01517335014230.293171818008-0.03188913385920.02984764064830.1752697808560.03636494047560.281099020521.1882741955846.6219151029204.208071867
511.286177070321.09368867317-1.873209737550.912351597598-1.60005437752.72539990141-0.09649266209770.286490544264-0.482494133629-0.4696870229760.0704963940294-0.1552305284770.560520038102-0.1784500888720.02518520495420.637012237332-0.07038253642070.1385297862260.242290503074-0.08505923793630.529232656407-0.49701440734434.8583646073191.486556882
524.27513258172-0.8442230556190.6081680473981.83167426793-0.08769073560462.205031760410.227504949421-0.140386387866-0.69364825087-0.423774872885-0.20522362927-0.01197941522910.602929564347-0.07081587415420.01535954303320.425948770932-0.03166366656720.02843099165560.2243560912040.06205747207570.460444529219-5.6916784967835.7329211068203.426094348
531.302120416160.3507313542140.1858780763011.186370778530.7378986674761.45243651135-0.07417026623030.1927945471080.126029478875-0.05872408266430.006136307881960.0332097888727-0.1335107797830.1359281469730.07095021653970.24979363518-0.0591378140654-0.01622033190420.2378792127520.0496111675140.24513018596431.922991939367.4298242038204.647782954
541.491284811010.5214434926360.9881278242780.4926926561180.1562048864080.7818142674720.0597001182146-0.0493985769396-0.1318812435-0.00819062048707-0.0165032233754-0.02257253376980.1254406314460.2350234126270.03903817673180.208870778053-0.003733213521210.006917344396050.2153343632590.01667407115860.21656475113324.273869334454.0219838254188.626610964
552.122630943720.487157044521-0.6408696172910.824637609191-0.380652242361.311444506820.0570724220374-0.139619265583-0.00500109346255-0.0234712213783-0.04614848337180.0344469486638-0.06452395421820.0980780540737-0.01932414720860.305266274852-0.03002758581760.01218229358220.1611718379980.005688418503220.2492318681172.7330971558953.5959724038195.755423493
562.29445451404-0.5494013612930.3341255750560.167173020683-0.05273844388870.1102823592550.05415592693780.175338992590.276435161783-0.06473513605050.1028505443150.193038212911-0.20753628402-0.0249904769257-0.159624710990.378543477658-0.02418996514810.02503738347380.2388894249920.0619409955940.371938804195-3.4976529452361.7612564487190.331874212
571.42420079132-0.0113740203247-0.4255984694621.35398033352-0.09993670246161.470578387470.04019937773680.1280910086190.0983498885103-0.107300290658-0.0194332926789-0.0509685650881-0.03236839992910.0708256695627-0.001958958289810.255217636327-0.0554240592387-0.02825150738240.2367430045540.03562274249030.179164682514.351066346858.8120677868182.396519576
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 245 )
4X-RAY DIFFRACTION4chain 'A' and (resid 246 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 0 through 11 )
6X-RAY DIFFRACTION6chain 'B' and (resid 12 through 19 )
7X-RAY DIFFRACTION7chain 'B' and (resid 20 through 30 )
8X-RAY DIFFRACTION8chain 'B' and (resid 31 through 41 )
9X-RAY DIFFRACTION9chain 'B' and (resid 42 through 51 )
10X-RAY DIFFRACTION10chain 'B' and (resid 52 through 61 )
11X-RAY DIFFRACTION11chain 'B' and (resid 62 through 71 )
12X-RAY DIFFRACTION12chain 'B' and (resid 72 through 90 )
13X-RAY DIFFRACTION13chain 'B' and (resid 91 through 97 )
14X-RAY DIFFRACTION14chain 'C' and (resid 0 through 55 )
15X-RAY DIFFRACTION15chain 'C' and (resid 56 through 158 )
16X-RAY DIFFRACTION16chain 'C' and (resid 159 through 171 )
17X-RAY DIFFRACTION17chain 'C' and (resid 172 through 195 )
18X-RAY DIFFRACTION18chain 'C' and (resid 196 through 237 )
19X-RAY DIFFRACTION19chain 'C' and (resid 238 through 270 )
20X-RAY DIFFRACTION20chain 'D' and (resid 2 through 17 )
21X-RAY DIFFRACTION21chain 'D' and (resid 18 through 37 )
22X-RAY DIFFRACTION22chain 'D' and (resid 38 through 52 )
23X-RAY DIFFRACTION23chain 'D' and (resid 53 through 75 )
24X-RAY DIFFRACTION24chain 'D' and (resid 76 through 91 )
25X-RAY DIFFRACTION25chain 'D' and (resid 92 through 102 )
26X-RAY DIFFRACTION26chain 'D' and (resid 103 through 116 )
27X-RAY DIFFRACTION27chain 'D' and (resid 117 through 150 )
28X-RAY DIFFRACTION28chain 'D' and (resid 151 through 175 )
29X-RAY DIFFRACTION29chain 'D' and (resid 176 through 188 )
30X-RAY DIFFRACTION30chain 'D' and (resid 189 through 198 )
31X-RAY DIFFRACTION31chain 'E' and (resid 3 through 73 )
32X-RAY DIFFRACTION32chain 'E' and (resid 74 through 124 )
33X-RAY DIFFRACTION33chain 'E' and (resid 125 through 203 )
34X-RAY DIFFRACTION34chain 'E' and (resid 204 through 243 )
35X-RAY DIFFRACTION35chain 'F' and (resid 0 through 11 )
36X-RAY DIFFRACTION36chain 'F' and (resid 12 through 30 )
37X-RAY DIFFRACTION37chain 'F' and (resid 31 through 41 )
38X-RAY DIFFRACTION38chain 'F' and (resid 42 through 51 )
39X-RAY DIFFRACTION39chain 'F' and (resid 52 through 56 )
40X-RAY DIFFRACTION40chain 'F' and (resid 57 through 71 )
41X-RAY DIFFRACTION41chain 'F' and (resid 72 through 90 )
42X-RAY DIFFRACTION42chain 'F' and (resid 91 through 98 )
43X-RAY DIFFRACTION43chain 'G' and (resid 2 through 17 )
44X-RAY DIFFRACTION44chain 'G' and (resid 18 through 52 )
45X-RAY DIFFRACTION45chain 'G' and (resid 53 through 75 )
46X-RAY DIFFRACTION46chain 'G' and (resid 76 through 91 )
47X-RAY DIFFRACTION47chain 'G' and (resid 92 through 108 )
48X-RAY DIFFRACTION48chain 'G' and (resid 109 through 120 )
49X-RAY DIFFRACTION49chain 'G' and (resid 121 through 135 )
50X-RAY DIFFRACTION50chain 'G' and (resid 136 through 175 )
51X-RAY DIFFRACTION51chain 'G' and (resid 176 through 185 )
52X-RAY DIFFRACTION52chain 'G' and (resid 186 through 200 )
53X-RAY DIFFRACTION53chain 'H' and (resid 1 through 109 )
54X-RAY DIFFRACTION54chain 'H' and (resid 110 through 124 )
55X-RAY DIFFRACTION55chain 'H' and (resid 125 through 202 )
56X-RAY DIFFRACTION56chain 'H' and (resid 203 through 215 )
57X-RAY DIFFRACTION57chain 'H' and (resid 216 through 244 )

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