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- PDB-6puk: Structure of human MAIT A-F7 TCR in complex with human MR1-JYM72 -

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Basic information

Entry
Database: PDB / ID: 6puk
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-JYM72
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • Human TCR beta chain
  • Major histocompatibility complex class I-related gene protein
  • TRA@ proteinTRA (gene)
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
ACETATE ION / Chem-OYV / Beta-2-microglobulin / Major histocompatibility complex class I-related gene protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.08 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: TRA@ protein
C: Major histocompatibility complex class I-related gene protein
D: TRA@ protein
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)189,16117
Polymers188,1008
Non-polymers1,0619
Water22,3571241
1
A: Major histocompatibility complex class I-related gene protein
B: TRA@ protein
G: Human TCR beta chain
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,5168
Polymers94,0504
Non-polymers4664
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Major histocompatibility complex class I-related gene protein
D: TRA@ protein
E: Human TCR beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,6459
Polymers94,0504
Non-polymers5955
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)217.055, 69.688, 143.319
Angle α, β, γ (deg.)90.000, 104.352, 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 TRA@ protein / TRA (gene)


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

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Non-polymers , 5 types, 1250 molecules

#5: 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
#6: Chemical ChemComp-OYV / 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol


Mass: 328.318 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C14H20N2O7 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Formula: Na
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1241 / 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: 56.68 %
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: 0.95373 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 19, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95373 Å / Relative weight: 1
ReflectionResolution: 2.08→66.15 Å / Num. obs: 124837 / % possible obs: 99.9 % / Redundancy: 4.5 % / Biso Wilson estimate: 42.54 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 13.57
Reflection shellResolution: 2.08→2.12 Å / Rmerge(I) obs: 0.857 / Num. unique obs: 6219

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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: 2.08→52.57 Å / SU ML: 0.2526 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.4007
RfactorNum. reflection% reflection
Rfree0.2017 6335 5.08 %
Rwork0.1755 --
obs0.1769 124722 99.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 52.7 Å2
Refinement stepCycle: LAST / Resolution: 2.08→52.57 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12800 0 69 1241 14110
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002113526
X-RAY DIFFRACTIONf_angle_d0.523118462
X-RAY DIFFRACTIONf_chiral_restr0.04231962
X-RAY DIFFRACTIONf_plane_restr0.0032424
X-RAY DIFFRACTIONf_dihedral_angle_d14.58748131
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.08-2.10.32822170.30923957X-RAY DIFFRACTION99.86
2.1-2.130.32051990.30193901X-RAY DIFFRACTION99.76
2.13-2.150.32842210.28973935X-RAY DIFFRACTION99.76
2.15-2.180.29831930.28183942X-RAY DIFFRACTION99.81
2.18-2.210.33112330.26693885X-RAY DIFFRACTION99.83
2.21-2.240.28912230.26583920X-RAY DIFFRACTION99.74
2.24-2.270.2912200.26273876X-RAY DIFFRACTION99.81
2.27-2.310.29412170.25223932X-RAY DIFFRACTION99.81
2.31-2.340.27792330.25253874X-RAY DIFFRACTION99.85
2.34-2.380.2652040.23833936X-RAY DIFFRACTION99.98
2.38-2.420.29352230.23343930X-RAY DIFFRACTION99.88
2.42-2.470.25812200.22843921X-RAY DIFFRACTION99.83
2.47-2.510.25742020.21863953X-RAY DIFFRACTION99.88
2.51-2.560.24172030.20923930X-RAY DIFFRACTION99.88
2.56-2.620.25512050.20773916X-RAY DIFFRACTION99.85
2.62-2.680.24962000.21483951X-RAY DIFFRACTION99.81
2.68-2.750.25831990.21433957X-RAY DIFFRACTION99.98
2.75-2.820.25752140.21483943X-RAY DIFFRACTION99.83
2.82-2.910.25442080.2043968X-RAY DIFFRACTION99.98
2.91-30.20661890.19533948X-RAY DIFFRACTION99.98
3-3.110.2081970.18883944X-RAY DIFFRACTION99.83
3.11-3.230.2022000.17983959X-RAY DIFFRACTION99.81
3.23-3.380.18322120.17463928X-RAY DIFFRACTION99.4
3.38-3.560.18162350.15513955X-RAY DIFFRACTION99.83
3.56-3.780.17792100.14753957X-RAY DIFFRACTION99.81
3.78-4.070.16652000.14473990X-RAY DIFFRACTION99.81
4.07-4.480.13722040.12263960X-RAY DIFFRACTION99.86
4.48-5.130.14652190.11844006X-RAY DIFFRACTION99.88
5.13-6.460.16452170.1494011X-RAY DIFFRACTION99.74
6.46-52.590.19382180.17044102X-RAY DIFFRACTION99.13
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)
12.108956159240.171125813253-0.1892708427412.27433381022-0.3813209375031.78405693911-0.0360214168325-0.05644433683580.2637397261760.09459403341680.06977666093110.0878650787145-0.0630364576593-0.156521652139-0.01578845877550.27389196110.0381562018149-0.02800283407890.3316353391310.02198884009520.355369898127-45.132595429245.9197705261187.767846417
21.53925188349-0.9980570964020.1549116242342.01232446104-1.003134084611.728859835410.136667323754-0.0521598221767-0.146099146960.0928962160391-0.0233616199011-0.2476143353060.141879038385-0.0586195740754-0.09174188016770.2922681925980.03069960528630.02048759793310.293980113096-0.004738413658510.237931618119-41.212368909138.1040657391181.982283494
31.58482123479-0.4950430070220.2043574242282.82785616643-0.1070086967653.382546274480.01711490491190.3511593955920.521152473436-0.515842599315-0.01076120146980.0752492933464-0.489781184173-0.02790163112680.02533401861340.475722702195-0.114772760583-0.09282849970940.6154611923910.1701661122710.585248229874-66.972463098647.0033181302160.044950694
42.60487783424-1.757834545771.481740189431.52065765747-0.8545053926541.109003563840.004281318724240.03893905899070.0128808154552-0.02190897879090.00636763466466-0.08176332231520.05590520172880.01910427106050.01054499987450.3008268878880.0235805026840.01202476898280.248095443044-0.02105613416890.283000344433-18.293075770723.646628762195.146032082
52.81426691386-0.586838336697-1.17398728811.738242249130.8766485515474.36839129904-0.09302240837850.0460548330754-0.3162748358140.358529587078-0.04463033370850.04751973486670.4029583831490.102776560670.1203271231760.4033308996410.027748638279-0.01761556837660.272582805773-0.02762534435220.4190016403751.684596549219.83530870808216.918428098
61.642010471260.224037314531-0.2947575946812.960285233740.0124574396422.79182817631-0.0321201376392-0.2256166566860.06968824092140.242807686475-0.0399457016188-0.246145502208-0.1727590984040.06272747851090.06327856159810.250501875144-0.00229617160924-0.01382230216080.3152112844540.007205580554430.2858297304776.5521797494429.9014989503255.594745172
71.75232160899-0.2466625814790.06168160899292.361349297980.7255723568231.135192353620.00554700732598-0.0151454712464-0.0691258191616-0.145285407701-0.115094609188-0.03209419503690.0622574976277-0.008584056451510.09869824010220.3441469198040.03522182666730.008630950803540.350542525220.02011986101980.286786133762-1.4530491905922.4969923494245.651668451
82.22141383309-0.539037970934-0.5714352318031.191864271880.201828320531.73641175436-0.009716068506560.258026235927-0.118551071294-0.0801927541096-0.0189352220322-0.04218412240340.01361030407020.1362467367110.02635797864880.439531201788-0.02194524867790.00724283488780.3583261682520.02282647948620.43611791789822.275585868239.0541593416227.237979839
92.356064404940.2145728473961.044640431652.89698330454-0.2743676485642.66817416910.2177914455210.309969441293-0.219940865994-0.443102826626-0.0633494777971-0.0216171495472-0.1198461824370.52172408033-0.02141886513140.4390952975030.008934465112430.003334222048510.345768380562-0.001951377516190.41087067450922.084140772940.0853917755220.927329176
103.78620681419-0.764124686125-1.04055407720.504938995465-0.2731180584582.35142237414-0.0419375874419-0.02433801820860.0581393207747-0.0172571781308-0.027530424540.1259536351520.0202508747049-0.2569848735720.04187124792130.3639733681680.05219792247-0.01088164202740.409888692679-0.101560752660.327500220836-29.087698639228.5417698995257.844152794
114.478812188770.5776793755880.9623305389092.2950397158-0.4839687432454.600375603170.118004476742-0.1562650883290.4293487723950.2093511928850.009342518242090.582623596489-0.134261554106-0.813914225419-0.08119560277080.5249467112260.02197830772040.08374867285140.675912761832-0.02197363262880.614131777285-54.073257949729.7103800536278.827651565
123.478208518950.564329390149-0.9844479629751.30578999753-0.05594977525282.340617015410.00308055765971-0.5275997058160.04384210550940.356891594488-0.0330868543281-0.05477966307360.02082847552470.2939505392290.02272064201350.4401809031890.0283908493501-0.03819732598730.484943444061-0.02266412536560.332120668272-12.747430435828.401181624277.141835703
131.27768028026-0.3537815187120.313166575921.526129027420.2923426797062.009135063660.191804354823-0.152380547360.1455148583770.1184182466630.133919461149-0.2485390930510.0681967168190.269932236925-0.3635290919340.387718484419-0.01484927276210.009945599423490.400233895306-0.03530665989250.340794797088-19.997737904527.8452949901277.633190064
143.18676779832-0.8184318423821.715523755961.416704789150.4751749896742.950651650040.288828917817-0.189269795362-0.7780568215450.1879411333580.07542868579030.1021107240320.5091452976-0.445616199611-0.3700532084470.642623872284-0.08907530339920.04409722131730.5752071022660.01203644917260.533215639676-45.034595599821.5111531031285.043800037
153.98854361246-0.848205532979-0.130373867961.70161165258-0.402355400452.676320219030.353547176342-0.876594254838-0.1894111435850.519849392930.1052726320510.1321610339010.345626989043-0.288778837689-0.4662945205570.7834821820440.0120850560616-0.005399549826350.7045068556440.1142451672250.489941853407-32.924645684923.2839934095297.590583964
162.149085292780.3922164893370.2464298139972.979930023770.2325058239521.66817768560.114962008033-0.1728907223080.12444753119-0.14369355071-0.376832738784-0.333504696361-0.1680569070520.2160792619680.1853799968420.3381951058120.0219711522576-0.043221968940.3313264034570.02080454261750.38776017856128.562261495633.4768780313240.832494633
173.18171474512.228740282130.1839827502344.45614925824-0.2274022547240.9799215855670.129295494554-0.408880016728-0.07156538210970.497050095243-0.141954432739-0.353975851879-0.1670348485680.16255994473-0.03199469409790.4002504730110.0182114198499-0.05548902262480.380724871567-0.007039756398770.40148088779427.846643106332.1288140861247.715225439
183.348407375330.664361287159-0.3388396524791.71944726175-1.047947984781.088240900320.274833877992-0.596522653569-0.0218398076650.579650969333-0.0432110021512-0.37396849506-0.1266320257640.112265987963-0.1476724001430.478759429935-0.00804795496342-0.04499664538780.428121142649-0.003154649185660.45375895491524.019260184532.3465334121250.288284535
195.196327925131.830271578060.1333652033684.5022363802-0.5391490800673.107971309420.0972405778811-0.528423751170.7763871469840.413105465204-0.1303366989570.141633372883-0.515016705856-0.0003471582482030.03737550864750.4274009559450.02740250142940.01609607396830.366122744169-0.005849998314830.36379414560426.220606294236.9987996274247.554722987
204.530293767211.36868572025-0.5545898206042.679200203131.184548796730.8001712515610.0735269938186-0.401482352793-0.168243783825-0.0866354286818-0.272052208068-0.7098327076820.1291164353550.5495971661520.157160423870.4063979197740.0347549761922-0.07271252391560.4579946559860.07698594725570.50087066643636.12053056829.3837102669247.094697123
212.08121385118-1.026972159241.461806420885.76616302744-0.5506032807575.04199239658-0.2985650233220.5085150664040.0823912193404-0.173700929102-0.0528454715106-0.866685466107-0.3442444515420.5317959725950.24315011570.363165909261-0.017319656280.03185803613810.5228470176150.02557053209750.60846334179736.96135229633.2807031464240.020828415
221.03423705057-0.1367496246730.7709517861154.42489950373-3.161272693164.31291792683-0.0761092319811-0.4483191765250.1500493682420.643081935828-0.264576018941-0.215138305498-0.774021454738-0.06371647619160.3680656289990.4120420609230.0846267725519-0.07994654936030.507991493882-0.06987431879830.379287126529-26.953679302434.3541929113220.148504003
231.99477127538-0.1447612340650.01151618503971.96463189323-0.7598524469891.98040987424-0.0174512389172-0.09518481137880.1206341875380.0979242586286-0.05705516191170.0016645687986-0.112457882301-0.1596405650290.056361468040.3468772419520.0823026785955-0.01444363307520.384191514892-0.03529827451950.318929803417-31.07459005532.7834067756207.520923756
242.47569571173-0.9727064988190.2292484350741.88947696889-0.6726406446742.33288208693-0.24721377743-0.5292270242750.2575577011980.03935715348240.225552344072-0.026949422993-0.213907194547-0.36387483486-0.03684200820370.3439615944010.0898660379038-0.05303033155760.560155655334-0.01079420109740.393149527428-39.948411581433.7516542157209.531566524
251.87703586831-0.2616938223140.0790338095542.0653052874-0.7942228258511.5793281831-0.103320763689-0.2206582598170.2227705830880.1309929606850.07617400526970.139177784651-0.254484266868-0.3041972512610.03378817453740.3572804491830.081609131113-0.0367199812870.418467122615-0.06992132450030.360929303493-31.438356470736.2166801356210.476692863
263.2606987414-1.414415233691.681045443141.12625709013-0.1869567942191.459254093260.2047498401760.0373789043142-0.335865887467-0.285372032852-0.03340871524620.07806099192770.157611918612-0.457912501691-0.200672937670.339095455962-0.00084263315465-0.01384506660530.385832240926-0.02307453985420.275536912959-23.721595283720.7983443622228.18817233
272.281400571890.402349116872-0.7897627284390.9066758978720.554873261541.266978089930.06566355023140.005373185386690.1185244490540.0697144721451-0.00826085395198-0.00238291675689-0.04772018652340.00456664612517-0.04745724753810.3929212977850.0443278931394-0.02504776989420.2862051592360.00668822219830.3383051819480.026493994741420.5051370673222.255471201
282.70614050406-1.38749295084-0.8411860519391.83707007577-0.3943976643223.05578035336-0.03761985725890.393552667729-0.0112140924562-0.109485588988-0.01988288360880.256779899170.0320394200972-0.414556912450.06541659482730.4539505521480.0571939476705-0.02649074908920.382039433251-0.03000991774930.339422098446-9.224702334619.751707482219.734828532
291.119817098050.361807238883-0.7264880986890.825174513382-0.07970092741770.9646020047940.1837483061030.245868959517-0.07498998290920.159985293-0.056187072296-0.0854103097895-0.084067440204-0.0595880149757-0.129837418020.4147808141540.04017933360140.01689528822490.270679402847-0.04274373718980.3634171422573.3601840892521.9776630735219.064638791
302.24765215287-0.584048753204-0.1841640270931.181235525990.4955589824121.50603919553-0.0379128367034-0.4751213011370.5548904574110.3650118177320.273837960144-0.443437139865-0.1283632079860.104653270045-0.2227483417520.498656096510.0370536615755-0.02063349367490.312724733113-0.04428204447990.4542696214424.2587254944629.0415783059226.597100112
312.184701808520.582677195408-0.8399903657822.08392041740.2040206063121.921534768830.2222058841990.02099940470210.06726078355710.0282755967816-0.1244896436950.126479567772-0.0305142537354-0.0543252329627-0.08123072433880.4417323344860.0462077488069-0.06056498356270.412819927967-0.04099888479720.314041789092-13.786052650625.6943854111234.321828218
322.572710537480.7923158342070.8956731380411.533793462660.2632710390711.29422250637-0.00629861565946-0.1199121853491.02762746187-0.1364330946750.1755309428730.072052695014-0.3795848776840.0238740780441-0.006924637930560.5619684475730.0990462242565-0.04882045674920.5280999032570.02749447541520.836551558796-51.433429104163.7628794245180.427868485
330.9787627751710.5025211023210.9037934079383.185768213010.4832705800121.02123224832-0.02894625681440.1298886719270.317594745058-0.1920223919060.1090875042890.640533066443-0.212505712438-0.572319976097-0.01640752067480.4025544731240.0252188668907-0.03754943682690.6141470946560.1165058721620.761836516924-67.744952800354.862507381175.781855539
342.86384669377-1.47271018914-0.8789682500591.53958196991-0.3930522371171.15240589162-0.4617641346420.330954764069-0.15986460114-0.373064453796-0.2646309995321.333407768460.252630744596-1.19163649827-0.04696843728410.459942562367-0.109955055634-0.1690358314490.9980665497110.03027973594181.07215574789-80.745037160146.5289173164175.093673203
352.05017667762-0.6193101905970.03233588876611.71227120037-0.03460910714781.69735430403-0.0178533874184-0.07652269936270.2303266753510.3797550143410.4457795498981.004220698610.132851760325-0.408509585927-0.002567123040970.3845829970420.0963318710285-0.05033863459090.6826178679870.1160881301780.794074303984-68.217015327551.9765643243180.273960205
367.30925769417-0.298657400471-0.1077186962031.13597797207-0.2740870591151.209156819550.159439089345-0.6784290115890.8431426537150.882750707050.000531527254850.583227740347-0.685327129794-0.699972114593-0.05016450423380.4891269389790.1859012871810.02473350453510.622478077174-0.02899167456260.740393905842-64.160551259259.73818426186.870809824
372.19119514023-1.476925833630.003334711851410.9871778672380.06743453115160.1605817146070.0950129069872-0.5657411879850.2966908080360.446658348970.06372930924340.232221442069-0.16791352939-0.583596296244-0.0987125679240.6175855656860.1173404236870.0334878577181.086539813690.05285025201120.906668142154-74.350963682856.0964534932189.29352975
384.320894993220.0238052798734-0.2548035670631.99720207490.3788686950271.87346630581-0.115027527375-0.1107017684540.472418099738-0.08961258658370.2285974939860.309506067388-0.181815219972-0.298902590944-0.08249465519630.3871399848810.00591971105548-0.04526937613380.4397260151120.06291646695540.568557976497-53.060687117950.7268088414182.938853176
397.01442691536-0.8444659698280.2126391295610.3161130173250.04078442377341.23479521231-0.0998195511891-0.6284088993070.4163040428340.06153549346140.1328953352830.4564889017120.0663451475643-0.5270681056970.02806139289730.3915431478430.05278485197140.01309006374650.6666399880680.05144245091510.699029836085-68.774395064650.7521280829183.975902123
404.73660809594-0.1846036095690.1985925054920.0109791625506-0.00047735212009-0.00345181811178-0.0133447305434-0.09165258083670.996894384024-0.1396169741090.1885348856020.551588436504-0.275816933472-0.6356949293870.1342649312950.4656397936020.143019557148-0.1394031199111.449617923210.04516064862041.15972975019-85.192813269856.8538568162178.44788504
411.28035399084-1.26894776549-1.046963877826.16985356463-1.960875973012.657342182370.397641837277-0.04655995067630.4141654148870.238265924533-0.07684144991541.24914554232-0.347505366527-0.550165696397-0.3457171873740.5120175769730.111887004786-0.04658883312190.625908191207-0.08786099726141.01224480748-70.804726002361.4555523917183.472577399
424.43236108199-3.198125131210.3786676521436.0860510137-3.421663989893.79793813650.7156105216070.2225603245331.17837451889-0.104930249265-0.1963963159750.427314034952-0.840475868975-0.809538958752-0.5802741819370.6458107917890.129840448849-0.05187391504330.589213035807-0.05079529543921.13507846098-60.148373526368.2073520931183.931679862
434.329824596251.81319224256-0.03297926237745.778653686170.4025766343913.64307098546-0.252886728394-0.03446375736960.138934585284-0.465390489920.262666023601-0.3143646045770.497756964256-0.135656951037-0.03171706244150.692580106030.151953679943-0.1731481720090.5958621630380.1075192064540.98016168295-74.01023535759.8951326184175.562413252
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 133 )
2X-RAY DIFFRACTION2chain 'A' and (resid 134 through 182 )
3X-RAY DIFFRACTION3chain 'A' and (resid 183 through 270 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 120 )
5X-RAY DIFFRACTION5chain 'B' and (resid 121 through 201 )
6X-RAY DIFFRACTION6chain 'C' and (resid 0 through 84 )
7X-RAY DIFFRACTION7chain 'C' and (resid 85 through 171 )
8X-RAY DIFFRACTION8chain 'C' and (resid 172 through 237 )
9X-RAY DIFFRACTION9chain 'C' and (resid 238 through 270 )
10X-RAY DIFFRACTION10chain 'D' and (resid 1 through 116 )
11X-RAY DIFFRACTION11chain 'D' and (resid 117 through 199 )
12X-RAY DIFFRACTION12chain 'E' and (resid 2 through 94 )
13X-RAY DIFFRACTION13chain 'E' and (resid 95 through 124 )
14X-RAY DIFFRACTION14chain 'E' and (resid 125 through 215 )
15X-RAY DIFFRACTION15chain 'E' and (resid 216 through 244 )
16X-RAY DIFFRACTION16chain 'F' and (resid 0 through 19 )
17X-RAY DIFFRACTION17chain 'F' and (resid 20 through 41 )
18X-RAY DIFFRACTION18chain 'F' and (resid 42 through 61 )
19X-RAY DIFFRACTION19chain 'F' and (resid 62 through 71 )
20X-RAY DIFFRACTION20chain 'F' and (resid 72 through 90 )
21X-RAY DIFFRACTION21chain 'F' and (resid 91 through 98 )
22X-RAY DIFFRACTION22chain 'G' and (resid 1 through 25 )
23X-RAY DIFFRACTION23chain 'G' and (resid 26 through 49 )
24X-RAY DIFFRACTION24chain 'G' and (resid 50 through 64 )
25X-RAY DIFFRACTION25chain 'G' and (resid 65 through 109 )
26X-RAY DIFFRACTION26chain 'G' and (resid 110 through 124 )
27X-RAY DIFFRACTION27chain 'G' and (resid 125 through 162 )
28X-RAY DIFFRACTION28chain 'G' and (resid 163 through 188 )
29X-RAY DIFFRACTION29chain 'G' and (resid 189 through 202 )
30X-RAY DIFFRACTION30chain 'G' and (resid 203 through 215 )
31X-RAY DIFFRACTION31chain 'G' and (resid 216 through 244 )
32X-RAY DIFFRACTION32chain 'H' and (resid 0 through 5 )
33X-RAY DIFFRACTION33chain 'H' and (resid 6 through 11 )
34X-RAY DIFFRACTION34chain 'H' and (resid 12 through 19 )
35X-RAY DIFFRACTION35chain 'H' and (resid 20 through 30 )
36X-RAY DIFFRACTION36chain 'H' and (resid 31 through 41 )
37X-RAY DIFFRACTION37chain 'H' and (resid 42 through 51 )
38X-RAY DIFFRACTION38chain 'H' and (resid 52 through 61 )
39X-RAY DIFFRACTION39chain 'H' and (resid 62 through 71 )
40X-RAY DIFFRACTION40chain 'H' and (resid 72 through 77 )
41X-RAY DIFFRACTION41chain 'H' and (resid 78 through 83 )
42X-RAY DIFFRACTION42chain 'H' and (resid 84 through 90 )
43X-RAY DIFFRACTION43chain 'H' and (resid 91 through 97 )

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