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- PDB-6pui: Structure of human MAIT A-F7 TCR in complex with human MR1-4'OH-B... -

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Basic information

Entry
Database: PDB / ID: 6pui
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-4'OH-Butyl-5-OP-U
Components
  • Beta-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 / positive regulation of receptor binding / early endosome lumen ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / positive regulation of 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 / negative regulation of receptor binding / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / negative regulation of forebrain neuron differentiation / regulation of erythrocyte differentiation / peptide antigen assembly with MHC class I protein complex / ER to Golgi transport vesicle membrane / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / MHC class I protein complex / negative regulation of neurogenesis / positive regulation of receptor-mediated endocytosis / peptide antigen assembly with MHC class II protein complex / multicellular organismal-level iron ion homeostasis / MHC class II protein complex / cellular response to nicotine / specific granule lumen / positive regulation of cellular senescence / positive regulation of T cell mediated cytotoxicity / recycling endosome membrane / phagocytic vesicle membrane / peptide antigen binding / 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 / positive regulation of immune response / Interferon gamma signaling / Modulation by Mtb of host immune system / positive regulation of T cell activation / sensory perception of smell / negative regulation of neuron projection development / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / late endosome membrane / iron ion transport / ER-Phagosome pathway / T cell differentiation in thymus / early endosome membrane / protein refolding / defense response to Gram-negative bacterium / protein homotetramerization / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / lysosomal membrane / Golgi membrane / external side of plasma membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / endoplasmic reticulum / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I-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 / : ...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-Q7P / 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: 1.96 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)188,98216
Polymers188,1008
Non-polymers8828
Water34,1741897
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)94,4568
Polymers94,0504
Non-polymers4064
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9340 Å2
ΔGint-60 kcal/mol
Surface area36830 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)94,5268
Polymers94,0504
Non-polymers4754
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9080 Å2
ΔGint-53 kcal/mol
Surface area36330 Å2
MethodPISA
Unit cell
Length a, b, c (Å)216.370, 70.050, 142.620
Angle α, β, γ (deg.)90.000, 104.160, 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) / 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


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 , 4 types, 1905 molecules

#5: Chemical ChemComp-Q7P / 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione


Mass: 268.269 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C11H16N4O4 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


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


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1897 / 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: 2.79 Å3/Da / Density % sol: 55.85 %
Crystal growTemperature: 292 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: Apr 14, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.96→52.16 Å / Num. obs: 148778 / % possible obs: 99.75 % / Redundancy: 11.1 % / Biso Wilson estimate: 29.47 Å2 / CC1/2: 0.758 / Net I/σ(I): 47.27
Reflection shellResolution: 1.96→2.03 Å / Num. unique obs: 14738 / CC1/2: 0.533

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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: 1.96→52.16 Å / SU ML: 0.1976 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 21.0262
RfactorNum. reflection% reflection
Rfree0.1999 7384 4.98 %
Rwork0.1571 --
obs0.1592 148412 99.75 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 39.16 Å2
Refinement stepCycle: LAST / Resolution: 1.96→52.16 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12852 0 57 1897 14806
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00813720
X-RAY DIFFRACTIONf_angle_d0.929518750
X-RAY DIFFRACTIONf_chiral_restr0.05971993
X-RAY DIFFRACTIONf_plane_restr0.00562471
X-RAY DIFFRACTIONf_dihedral_angle_d16.35178317
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.96-1.980.28772340.2534679X-RAY DIFFRACTION99.68
1.98-2.010.26462190.24144689X-RAY DIFFRACTION99.78
2.01-2.030.26182460.23164654X-RAY DIFFRACTION99.72
2.03-2.060.25862700.22774639X-RAY DIFFRACTION99.65
2.06-2.080.27622390.22334673X-RAY DIFFRACTION99.63
2.08-2.110.27512610.2054649X-RAY DIFFRACTION99.72
2.11-2.140.2292580.19854664X-RAY DIFFRACTION99.82
2.14-2.170.25072390.19254705X-RAY DIFFRACTION99.9
2.17-2.210.25442280.19024671X-RAY DIFFRACTION99.78
2.21-2.240.22752610.18874675X-RAY DIFFRACTION99.8
2.24-2.280.2352330.18674671X-RAY DIFFRACTION99.59
2.28-2.320.24572630.18714692X-RAY DIFFRACTION99.76
2.32-2.370.25792330.18234680X-RAY DIFFRACTION99.8
2.37-2.420.23942470.17494701X-RAY DIFFRACTION99.86
2.42-2.470.22782240.17554718X-RAY DIFFRACTION99.72
2.47-2.530.24772340.17664685X-RAY DIFFRACTION99.66
2.53-2.590.24042620.16974682X-RAY DIFFRACTION99.8
2.59-2.660.23612510.17734650X-RAY DIFFRACTION99.65
2.66-2.740.23512440.16954707X-RAY DIFFRACTION99.7
2.74-2.830.22622660.16784657X-RAY DIFFRACTION99.84
2.83-2.930.21682780.15854708X-RAY DIFFRACTION99.94
2.93-3.040.1942070.15134745X-RAY DIFFRACTION99.86
3.04-3.180.20782300.15214731X-RAY DIFFRACTION99.92
3.18-3.350.1782490.14554726X-RAY DIFFRACTION99.92
3.35-3.560.18332250.13544731X-RAY DIFFRACTION99.78
3.56-3.840.15262630.13044695X-RAY DIFFRACTION99.7
3.84-4.220.17192360.12554743X-RAY DIFFRACTION99.54
4.22-4.830.14342580.10864727X-RAY DIFFRACTION99.72
4.83-6.090.1652580.13474804X-RAY DIFFRACTION100
6.09-53.60.18272680.16914877X-RAY DIFFRACTION99.4
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)
11.532894603070.1431023655450.08706969164541.3435546976-0.843968991121.45586224102-0.00761484372261-0.1951525363350.2112497205460.122191762250.1217633540990.155777800948-0.00615740001396-0.154473080479-0.1136177480280.1786032309440.03521968210640.002371232182470.285474548871-0.0006841458885490.28697865164-47.391001655944.1137863042191.628845696
21.24707470016-0.0741834014257-0.2589570993382.06013839691-0.1776253384660.9701078229170.01876644219660.0983621232190.284992818562-0.1471686291350.0464670756225-0.0843093497116-0.0533919207259-0.0120682360682-0.04133683604910.1754353257710.0126298239613-0.01052954306490.2152013373080.00812370372150.287844169625-38.717689569848.5501805917179.375238952
30.949865900335-0.8199639736050.348383011.31584631875-0.6610360514911.374351255440.144510073748-0.0893496844756-0.1307276534730.01745842998910.0316651611253-0.1425100083260.187479510732-0.0973873721907-0.1510636209880.2009303877090.01743873041340.0008904197448280.2050137594390.003746570880640.200378478613-40.572041842937.5133159428181.158756439
41.28623088452-0.3111142654110.008727261778931.73098440543-0.1454570368012.10672051764-0.0004162056217610.2409946345420.479437840185-0.3467421052770.06493465050.190855212579-0.336906700208-0.0546506894872-0.001254114096750.349226775821-0.128716714022-0.1131774685850.5354989700430.2028748114880.474311688666-65.647548983147.4307115625162.270170295
50.681586217221-0.8352654554210.5792359415733.85174820327-2.209853550332.938502812140.05119319166870.3054124456990.459039471596-0.54616138504-0.1326384177430.0712526888978-0.2487866984390.120078265050.02450784135980.434472814512-0.119397292633-0.1291515165350.6319396774470.2184017826990.494029511162-67.419906203445.2116842042152.770448358
61.63762382719-1.083358486841.133330067741.17746050026-0.7153639449130.949336799112-0.0222921658504-0.01877920237550.0624222103272-0.0421664408096-0.00210879369543-0.05074498245240.0144988863796-0.02031814342050.03047952902210.2176964786870.02988438766190.008881412624990.179815822891-0.03389656792860.208195303915-17.564725634923.2038323404194.254631995
72.23670709682-0.286261540012-0.5515277505820.8988557898270.6210659150582.45322488044-0.04373564814770.18093802217-0.2907580395940.269323593605-0.0313074028935-0.02191597721790.280539814527-0.08834556647910.05131654889230.3072399602750.01612815649810.003442224797320.157012328594-0.03713884645520.2746957818072.278708773549.78728632718215.639428824
80.9838484557850.1999129812-0.06030093658241.82474085490.2494527349621.654722824950.00104717356297-0.1516433822870.03051806883250.0675024733246-0.130692604483-0.251970207534-0.143022764494-0.005765574424030.118907437380.2379922306820.01233139792080.002294648211470.2625743584110.04515379285780.2399551921047.3271578392429.8197806137254.889432552
91.050793688710.0195587104384-0.2901390556381.347373012171.018178442260.8749084812690.08510570643370.0269293360577-0.0601604350767-0.220534535603-0.189086060239-0.0503760145297-0.0267309628881-0.1024499479320.1060192451590.2210479023050.04904083109070.01407701696290.2539163816660.03930031880780.199550506647-0.28483121084122.1460243236244.758740873
101.77778844342-0.419903486758-0.06835887980831.43507926502-0.1538324972351.324672079980.05307041721490.175352633119-0.185435745488-0.0634857272173-0.0887038079608-0.0536322146795-0.09008118790910.08351903661250.02990329952570.310959104866-0.006735142058550.03025574520970.1636082590690.009709663440850.31203397103222.935936827338.524658767225.830938695
111.79160292839-0.0484478502390.8548237521362.18426639631-0.7228545391412.312383877430.06058812066910.253204842938-0.161456455818-0.207082700013-0.057716028607-0.066357625777-0.03095725501980.2347424781810.02130508797260.30473359197-0.01643942715640.03765223150420.18629292662-0.01783029630090.30672436667222.78742071439.7524749236219.666784212
121.92703099048-0.313552724958-0.5516339403540.6300414364340.04971586515251.35120345275-0.0769769329825-0.01590661052060.0495699923237-0.0444379079117-0.05971215051990.0984461456720.0185686911279-0.2547008191440.1345559360990.2450488897650.056728532121-0.02263165895020.354366771293-0.09962881902150.224871529736-25.991978269829.0123538177254.505785527
133.133760570841.16290680973-0.4081547866461.32856824624-0.2165614311371.24151437975-0.298223931882-0.0292157456689-0.191894966948-0.08637961371230.1323216092640.07429129226150.267370915483-0.1757671836940.1227766674490.2728733804470.02058383364480.01725110504210.426435601518-0.06470963406950.24356189531-31.104515912924.8984362443259.676887496
141.6826068754-0.0287521886807-0.6588340258920.524010382579-0.3269085412251.354620442320.1108024606420.0902877123479-0.1857665720760.19375223004-0.01297559963630.1929050209730.0465529028067-0.434801282497-0.1037363387110.2955042272740.01053966823860.03058675419110.59224468379-0.1153501709140.300039313454-40.354546297528.0657257313269.758445859
152.463309952060.07181762363780.1045233931341.14735922709-0.1998517523713.619808269420.06772604340280.6456833883380.05498615615420.1382923787570.2115808940950.06286339459020.056638034665-0.36401869257-0.2709552348970.4286156306240.03757373933120.03791721357270.6729719541-0.0755140458060.478019732616-48.942480665327.5367738887274.516776911
160.5700394324340.4899880321540.3232658829890.853814906333-0.2699570776241.18905637008-0.254581613104-0.0201949842090.5851723326940.2666724345260.1964366432390.229204279856-0.173558924786-0.4168705178030.04213368677090.6203770605220.2480176548720.09847566581821.01840685151-0.1424061889970.858026404824-58.170203265734.8253869266279.204093397
171.680351756090.099659414035-0.547005395430.9922185828960.1218746943111.45179586654-0.062382813387-0.2639131653010.002761856998480.215750857204-0.09143717804170.0542619877491-0.0613814105690.1462351576350.1459295294510.3402827705270.0666938027799-0.03728788106810.414082230379-0.05190661181690.211747861182-11.034063755627.6166982091275.431561115
181.2796031547-0.230051921086-0.3503056989391.515913151970.265115867251.90920258253-0.0593980580732-0.2068424559330.1583848239350.01165466146580.0399859222272-0.0742687316948-0.08961709623160.4244255081190.02168360829840.3310691656590.05558894411780.004963831742670.410113478971-0.06426500963910.236803815184-13.316824341127.4725948824272.350470157
191.490783889520.1397785911040.08867869789191.09002395833-0.0264591722161.125813036820.0977105091718-0.1019851751250.189887161880.3053636969520.0482214880450.2813571547310.0607015203088-0.231715566939-0.1290362675960.395587067131-0.03525461845240.08999244522250.487383825582-0.06562325986670.301240670079-40.381124240626.4391524756287.060298239
203.04946437969-0.2708422187590.6465316841951.50941554701-0.1045035420932.276566062840.115959986524-0.0910682843481-0.5008531205130.01746209801960.144315618354-0.03819617579440.220295628003-0.162222429035-0.256907237030.453815166467-0.0127648451440.0440318243430.376888973002-0.04078114856070.326256462228-39.1705347221.9464247265287.372460713
211.582567322810.114145318130.3208522015172.272711793440.429308073331.094855348210.0240375172241-0.304696344804-0.1811454294180.242236797915-0.01959904704290.133825528154-0.0191187114001-0.1075609030770.01595367215210.281959687377-0.001035345966-0.01011095186940.2208810725710.08241430573450.32654528638325.862323360524.1699674908241.637055097
222.17357256634-0.2170053189520.7309267770340.6110680809440.5249996216080.849836923244-0.0278353250164-0.0116352823760.5061441670170.203016621852-0.16184418058-0.348602824657-0.5180401598970.4502592165540.04829429511020.427800762479-0.119913649779-0.06572367627820.2749651944680.08362813500990.523910726635.010312284147.1888782486236.805278222
231.553613527241.46031153034-0.3281653572544.62786591402-0.9814788090721.02983421927-0.123951489639-0.2355653487880.0407232586882-0.0360298281814-0.0930134952887-0.282929574222-0.3235636378740.1068940833210.1991503902290.319401210498-0.0167787567297-0.0321922560420.2209205613810.0445990151030.32883056065727.970120825335.5232931213242.936628863
242.55096650792.07447945358-0.2431103659863.501943696750.2973932997041.042003086750.140461522441-0.6644387438960.146557293620.498924578378-0.243327430035-0.277799924035-0.1984026066180.2653136241730.07910289875140.379869223063-0.0331330561168-0.1121485650030.3867123763620.0339591552410.34932142678732.237911062732.133026899251.556614371
255.780898697620.6873554421321.794267193522.90307872981-0.6698199660146.001441562330.154125997143-0.3617879370320.237144337890.07195035228970.2508419157110.5130432132670.217558809293-0.142084174856-0.2605213491240.2514260363330.03154196076630.04701157467680.3027854918960.1049847927950.27218862130117.386108078531.185897001249.652437082
263.902764983532.169892949840.01282796472112.98352310984-0.2004936648741.28040645132-0.157019106260.002804494077990.2272934811010.121275552130.2155115959940.116620691903-0.304513512026-0.0257348442724-0.05161570902260.3555188534050.01940358298070.01478232388140.2224670073870.05432054143290.26877476287523.111517086932.7827236117245.214238753
272.621296065951.515213683390.2276943084644.44778758869-0.2404508098541.18297313315-0.105082713391-0.03748901734940.0951265761827-0.03249248818170.0106071826352-0.332107098996-0.009977001959510.3385006682990.09882204077350.318225683614-0.00872983043455-0.07420719598070.3242719628180.07726817378310.41969889049738.586544884333.9079271099244.707857539
280.5689773802670.8515853554721.313307355475.035241262790.08232863601963.94654991456-0.1332761320870.0558925607633-0.1748681788330.132834528074-0.144400638641-0.5615199645310.05440557581220.7757669367190.1723511254170.2964460768510.0565608702451-0.0108911383430.3522086291050.1564996388410.45791284563733.133526524617.9044744652248.542481838
292.431929503390.378458218216-0.4010110549974.79988015953-1.804319750263.500017398640.116519012020.3221771312760.49984485311-0.592557118708-0.0797694759767-0.327846271864-0.3430840316970.170250716784-0.05418563899130.35575874438-0.02347199242030.04521588253390.3397032212380.09718433484830.49385184507937.912797763633.2561174706237.828006851
301.84594026827-0.6050435600140.3903905912761.45279795825-0.5154875334641.84628732052-0.134288106168-0.4311782474790.1782771985160.1795491715930.080058388468-0.00302362086645-0.260380310248-0.2921007741570.05322708322680.2358073674960.0925896911939-0.00979636312130.329562055194-0.05139126467680.192250759671-31.18232823833.5407964514212.734774776
310.771501753539-0.146455222004-1.155088085233.00731436947-0.8761545229662.09092393355-0.1445585275730.02751436620860.0661561171782-0.3777063307830.07806994502860.193840485355-0.0478969961282-0.3483422332390.0836847735170.2566223987380.0396235034313-0.08223058550180.190670077067-0.03856043165860.256067774661-26.767838219838.1656286245199.639346274
322.32107889151-0.6769996913180.8338521512730.783734213732-0.4008985873862.092103544070.1002014843490.12667154856-0.198893337917-0.01186854609520.00910240822235-0.008032777552660.139363939778-0.593922899556-0.1094433075340.2459939174040.01409409979130.005012562950280.303674958829-0.005722422366770.217282923712-23.417835689820.27106215227.497344471
332.42260727656-0.128949644413-0.9153807850760.4289166435870.6561998465141.488398778270.09271350379610.138088288059-0.03618632364890.0274370842662-0.0619453148212-0.0463856160881-0.173058478321-0.099679420225-0.01608782578560.2792024232220.0422125124087-0.0001066209097260.173655752155-0.006103275155910.2436779534550.69131628969720.2850822592221.318164844
341.87770717807-0.413817551125-0.6167471223741.58550504137-0.09893792120522.851278380380.01298406454530.493430327014-0.0337986847952-0.0161757382413-0.02893146197280.183749567716-0.0943120276715-0.54418748410.05286512795360.3122714421750.071474410529-0.01221912151150.281702535222-0.03702310673310.252115330315-8.420562167619.6036768517218.692244299
353.94266581378-0.408736656727-0.9715866341370.51068941817-0.08984791847481.141768135910.103371066939-0.171438607480.3597094853260.130377299683-0.00426081357649-0.186028249985-0.319571764503-0.0476679189574-0.09001652733170.3160824254720.0460161840385-0.01020206101250.150659168167-0.03293416442260.2353380372854.2818175437125.1222063904221.653888971
363.045706690820.524807643802-1.226941455132.11184240499-0.6101967032523.303134276890.2119593424840.1987216574230.05343643367130.0859659930733-0.08763898071760.259234103928-0.161236812874-0.388584247323-0.09904902338220.2808026838670.0534256368962-0.01792963940780.345060853302-0.06251923572590.227185406488-21.624932342425.2524594891235.742645853
377.919252577750.109982464062-1.868630423931.210866059850.1128754656192.0928749515-0.17093653376-0.147333539706-0.1878534638140.02754549010610.0966886851687-0.0647961198173-0.1056392897050.2751347391630.06930142414250.3346484596670.0709875715535-0.01865041414440.255905102347-0.03632184546410.1917578134794.3252390860925.9306865312228.830676985
383.202712161390.740341021631-0.6548101994231.926052791160.01206119217061.465956305390.04498492268760.06257241853720.375844999468-0.08757220957260.2082894993710.110250851476-0.228810121787-0.302318728373-0.3007502761230.3052981002750.0672617139494-0.02784300627240.3870894050340.1288970791340.567276630941-58.746111355459.0107736142177.484154946
392.28388176611-0.727970650231-1.082961021320.91840785759-0.07572266396411.25770353929-0.2509382371390.326807712522-0.0888749662929-0.20798936854-0.2303505825230.6205944611150.0387795935805-0.8210446833130.3202145037210.248819218018-0.0454282625358-0.284661694990.9401810515450.1637377419551.03921834951-80.30653946446.0554694597174.177624086
400.559287149341-0.4018245702980.4403752856420.502487369344-0.003955595634070.6223284831080.0981608309865-0.113126418022-0.074783902018-0.03720424834630.1568490390090.683307960539-0.0121885721964-0.42718776589-0.2008336010050.2003697353470.0617913419339-0.07494064360220.5436597045770.06142066299230.67763156121-67.401338436351.67630467179.588754616
418.606540891650.1645289102091.203093177030.01019233813660.01079845521710.175824196531-0.0224134176795-0.4545271532720.4207363006080.322314748633-0.08125202149980.366479109589-0.222209786836-0.7031880102320.06662071315710.2978153856930.1316987016110.007739718820130.553409511999-0.07720360863540.685427081806-63.377753987559.3672306614186.204218999
422.64874020263-2.09692078642-0.2440445668861.778094291910.3451729107310.195358425385-0.0630480047053-0.3733413328560.2642961238080.3000466260040.03876585175160.4383357062420.00491151162938-0.163973396562-0.02023114067650.4147008890570.2413450735040.08473906448430.9605894013190.08713370050920.868443378387-73.533635296255.6708641964188.481827852
437.292152517681.0546064369-3.425890789821.36671886091-0.5368686825261.600666316130.00395096367557-0.1099281095840.01026044479290.01093333207020.1964143912190.138418935456-0.00400613311436-0.336374312861-0.1406422935630.2223196401620.00868325200595-0.03413303557790.318421001610.06180652877010.390847492585-52.23185207850.4103889224182.230948107
445.6266987367-0.3731031083810.04554905804760.05030277361010.04350184854630.0941787616053-0.0853960626804-0.4062130585590.03317195671940.1316182541270.1739594971440.5597025442620.019651298967-0.514698739325-0.04382310177270.2147900090210.03524652804640.03470424502180.6231844891510.0990400325860.641350599622-67.994149869450.4210344441183.19282807
450.4162607071120.10397243650.1249390369190.0257734611690.0336159732170.03076256743060.056728084437-0.08049406691820.1724789100390.06591047614620.08148649034390.0605405321285-0.12511097842-0.105357429386-0.01815346173050.07410070746610.115682527397-0.1731323518571.467478041460.141590902581.13874268875-84.338952474656.5216251193177.624109964
460.719443928115-0.7085104997140.5746449830710.806781761918-0.2558402799211.163212094530.24489145288-0.2217658721570.5583226526190.06402487728530.03409788478830.472142137839-0.547187546853-0.480582644281-0.178177548380.3987437253390.189775793580.003372715694090.54883641833-0.1068142497531.04524221622-64.597006080764.3704363816183.14597437
474.19824384741.137264492760.1089047047152.98532844578-0.0613784586192.23525845525-0.000287107655090.09809832407830.0511697005559-0.4408681326040.1851766622180.333497764180.153470266698-0.436176163123-0.166045948740.4306819290730.137101343741-0.1066909306590.7097799051130.1962395055920.869769585487-73.089852511260.0783702755175.270971842
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 133 )
3X-RAY DIFFRACTION3chain 'A' and (resid 134 through 182 )
4X-RAY DIFFRACTION4chain 'A' and (resid 183 through 245 )
5X-RAY DIFFRACTION5chain 'A' and (resid 246 through 270 )
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 120 )
7X-RAY DIFFRACTION7chain 'B' and (resid 121 through 200 )
8X-RAY DIFFRACTION8chain 'C' and (resid 0 through 83 )
9X-RAY DIFFRACTION9chain 'C' and (resid 84 through 171 )
10X-RAY DIFFRACTION10chain 'C' and (resid 172 through 237 )
11X-RAY DIFFRACTION11chain 'C' and (resid 238 through 270 )
12X-RAY DIFFRACTION12chain 'D' and (resid 1 through 75 )
13X-RAY DIFFRACTION13chain 'D' and (resid 76 through 91 )
14X-RAY DIFFRACTION14chain 'D' and (resid 92 through 135 )
15X-RAY DIFFRACTION15chain 'D' and (resid 136 through 175 )
16X-RAY DIFFRACTION16chain 'D' and (resid 176 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 140 )
20X-RAY DIFFRACTION20chain 'E' and (resid 141 through 244 )
21X-RAY DIFFRACTION21chain 'F' and (resid 0 through 11 )
22X-RAY DIFFRACTION22chain 'F' and (resid 12 through 19 )
23X-RAY DIFFRACTION23chain 'F' and (resid 20 through 30 )
24X-RAY DIFFRACTION24chain 'F' and (resid 31 through 51 )
25X-RAY DIFFRACTION25chain 'F' and (resid 52 through 56 )
26X-RAY DIFFRACTION26chain 'F' and (resid 57 through 71 )
27X-RAY DIFFRACTION27chain 'F' and (resid 72 through 84 )
28X-RAY DIFFRACTION28chain 'F' and (resid 85 through 90 )
29X-RAY DIFFRACTION29chain 'F' and (resid 91 through 99 )
30X-RAY DIFFRACTION30chain 'G' and (resid 1 through 94 )
31X-RAY DIFFRACTION31chain 'G' and (resid 95 through 109 )
32X-RAY DIFFRACTION32chain 'G' and (resid 110 through 124 )
33X-RAY DIFFRACTION33chain 'G' and (resid 125 through 162 )
34X-RAY DIFFRACTION34chain 'G' and (resid 163 through 188 )
35X-RAY DIFFRACTION35chain 'G' and (resid 189 through 215 )
36X-RAY DIFFRACTION36chain 'G' and (resid 216 through 233 )
37X-RAY DIFFRACTION37chain 'G' and (resid 234 through 245 )
38X-RAY DIFFRACTION38chain 'H' and (resid 0 through 11 )
39X-RAY DIFFRACTION39chain 'H' and (resid 12 through 19 )
40X-RAY DIFFRACTION40chain 'H' and (resid 20 through 30 )
41X-RAY DIFFRACTION41chain 'H' and (resid 31 through 41 )
42X-RAY DIFFRACTION42chain 'H' and (resid 42 through 51 )
43X-RAY DIFFRACTION43chain 'H' and (resid 52 through 61 )
44X-RAY DIFFRACTION44chain 'H' and (resid 62 through 71 )
45X-RAY DIFFRACTION45chain 'H' and (resid 72 through 77 )
46X-RAY DIFFRACTION46chain 'H' and (resid 78 through 90 )
47X-RAY DIFFRACTION47chain 'H' and (resid 91 through 97 )

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