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- PDB-6pue: Structure of human MAIT A-F7 TCR in complex with human MR1-4'D-5-OP-RU -

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Basic information

Entry
Database: PDB / ID: 6pue
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-4'D-5-OP-RU
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 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 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 / peptide antigen assembly with MHC class II protein complex / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / MHC class II protein complex / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / response to molecule of bacterial origin / HFE-transferrin receptor complex / T cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / antigen processing and presentation of exogenous peptide antigen via MHC class II / MHC class I protein complex / positive regulation of immune response / peptide antigen binding / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / positive regulation of receptor-mediated endocytosis / multicellular organismal-level iron ion homeostasis / positive regulation of T cell activation / cellular response to nicotine / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / Interferon gamma signaling / MHC class II protein complex binding / positive regulation of protein binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / iron ion transport / T cell differentiation in thymus / ER-Phagosome pathway / protein refolding / early endosome membrane / defense response to Gram-negative bacterium / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / Golgi membrane / external side of plasma membrane / lysosomal membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / endoplasmic reticulum / Golgi apparatus / 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 / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Chem-Q7J / 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: 1.9 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 / 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.ptnr2_auth_seq_id
Revision 1.5Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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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)188,84412
Polymers188,1008
Non-polymers7444
Water30,9141716
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)94,4797
Polymers94,0504
Non-polymers4293
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)94,3645
Polymers94,0504
Non-polymers3141
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)218.216, 71.067, 144.293
Angle α, β, γ (deg.)90.000, 104.766, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z

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Components

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Protein , 4 types, 8 molecules ACBFDGEH

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


Mass: 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


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 , 4 types, 1720 molecules

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


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-Q7J / 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol


Mass: 314.295 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H18N4O6 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: Na
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1716 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.94 Å3/Da / Density % sol: 58.23 %
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: Aug 24, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.9→45.64 Å / Num. obs: 168076 / % possible obs: 96.79 % / Redundancy: 4.8 % / Biso Wilson estimate: 24.03 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.07572 / Rpim(I) all: 0.03849 / Rrim(I) all: 0.08512 / Net I/σ(I): 12.7
Reflection shellResolution: 1.9→1.97 Å / Rmerge(I) obs: 0.5291 / Mean I/σ(I) obs: 2.92 / Num. unique obs: 11960 / CC1/2: 0.887 / Rpim(I) all: 0.2678 / Rrim(I) all: 0.594

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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: 1.9→45.64 Å / SU ML: 0.2623 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.1691
RfactorNum. reflection% reflection
Rfree0.2317 8121 4.98 %
Rwork0.199 --
obs0.2006 163112 96.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 37.2 Å2
Refinement stepCycle: LAST / Resolution: 1.9→45.64 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12686 0 49 1716 14451
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007213452
X-RAY DIFFRACTIONf_angle_d0.880318367
X-RAY DIFFRACTIONf_chiral_restr0.05671962
X-RAY DIFFRACTIONf_plane_restr0.00522420
X-RAY DIFFRACTIONf_dihedral_angle_d16.76358130
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9-1.920.55662730.55235308X-RAY DIFFRACTION99.52
1.92-1.940.54431980.5164444X-RAY DIFFRACTION95.59
1.94-1.970.5636930.51981640X-RAY DIFFRACTION70.97
1.97-1.990.42792500.35425260X-RAY DIFFRACTION99.3
1.99-2.020.29923070.2435285X-RAY DIFFRACTION99.79
2.02-2.050.26632690.21885304X-RAY DIFFRACTION99.89
2.05-2.080.24792970.20725248X-RAY DIFFRACTION99.96
2.08-2.110.2542660.20145335X-RAY DIFFRACTION99.98
2.11-2.140.26912900.21655304X-RAY DIFFRACTION99.93
2.14-2.170.25623000.24325308X-RAY DIFFRACTION100
2.17-2.210.34492710.3015327X-RAY DIFFRACTION99.75
2.21-2.250.51282680.45695199X-RAY DIFFRACTION98.22
2.25-2.30.3692740.33445316X-RAY DIFFRACTION99.22
2.3-2.340.32912700.29385273X-RAY DIFFRACTION99.39
2.34-2.390.27122790.21635291X-RAY DIFFRACTION100
2.39-2.450.25633040.19685321X-RAY DIFFRACTION99.96
2.45-2.510.26032700.19695300X-RAY DIFFRACTION99.98
2.51-2.580.2072750.18555313X-RAY DIFFRACTION99.95
2.58-2.650.21342900.18195323X-RAY DIFFRACTION99.96
2.65-2.740.21692810.185361X-RAY DIFFRACTION99.96
2.74-2.840.21352630.18485334X-RAY DIFFRACTION99.91
2.84-2.950.20742820.17455340X-RAY DIFFRACTION99.93
2.95-3.090.20842750.17465341X-RAY DIFFRACTION99.96
3.09-3.250.20482760.16555338X-RAY DIFFRACTION99.96
3.25-3.450.17292860.15795339X-RAY DIFFRACTION100
3.45-3.720.19432640.16275321X-RAY DIFFRACTION98.55
3.72-4.090.18692870.14335331X-RAY DIFFRACTION99.65
4.09-4.680.14792950.12175364X-RAY DIFFRACTION99.82
4.68-5.90.17472980.13395420X-RAY DIFFRACTION99.91
5.9-46.520.18052700.17085403X-RAY DIFFRACTION97.07
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)
10.4405268675950.06696533423010.08763701374210.4487468739290.1993412898350.616511361523-0.0318148849940.06950933533270.138642071838-0.04872700818320.0741842033326-0.07219964987470.06883720000040.210201727046-0.00489468532650.1482171062180.00868349161569-0.03452397641860.290699219943-0.006390041967470.2676718833848.345044030977.5259206926225.207697997
20.537991594823-0.0256437711685-0.2208908496080.4200055285740.09915704467860.190613507481-0.00109635713433-0.09919650836410.191330537110.1151663459840.007339659617940.1279147835430.03253283185080.00197202406907-0.006100126050060.1942255979480.0144214831527-0.02678019190790.235859511805-0.00235681333320.32686521940136.151598735681.1032808678235.94038104
30.0427485386687-0.0800727186581-0.01933567435430.1003713177020.01081635399320.0545627759850.0158198394231-0.00813301925283-0.05581334583890.03797674077810.02861351735720.02449920966120.1006089343490.09122598401568.87761578124E-50.2246230381360.0606797986728-0.07707249519180.332037997231-0.04282377309380.25993542359854.126027859763.7028644472237.792904279
40.2858050374670.0650261449868-0.0336520395640.530126604043-0.1012453205190.038400817998-0.0903749003307-0.0396733520750.2609140913690.1968393080290.000421067610422-0.0780338695341-0.1089447164920.004512835048070.0432978235680.2783207305190.0802921646108-0.1062293178420.501050684646-0.1199735904310.35588346669867.784334261380.7554709031257.020795218
50.009670006274330.0118370791049-0.02170394618310.0106971733597-0.01621511992410.0436178238967-0.0499029067981-0.1643318994810.1933108661720.365861775196-0.02593977142980.185523277224-0.06417012548580.2452110428410.01296379282450.248897642068-0.0563274374921-0.03761714174770.391611671144-0.0762531443440.60735141887861.093153000292.1426481405239.773739414
60.00194566586808-0.01285246665280.004123844806510.09411063983220.009430199329580.00549731517472-0.0558969602676-0.0116453072178-0.0114778391844-0.187854505496-0.0400203209068-0.3841935114980.09247647911070.262532723782-0.003336767376720.1457676040930.0093496939685-0.16724503640.889048356754-0.0485801530720.6762443127980.889512019180.4135547849241.805195992
70.002264473437520.01676345309590.01523843744460.04469302532970.005304466244050.0416669484395-0.07627863018370.02853508546990.09708861977340.09018215968540.00696814158481-0.00678467123829-0.4911017032640.45609019176-0.02874758078690.100421226054-0.0838913457563-0.08019952528340.578035873991-0.02493018557160.54489393164668.424807972385.6150273802236.962154104
80.0722064898295-0.00647367249142-0.002472500848510.03931439071340.05798474912730.000778719898846-0.06893868165160.1535302922410.104491591361-0.479330147446-0.108738788031-0.133765354442-0.6604578931030.1274248662320.0008801363251590.094309025131-0.152558174318-0.04553749079610.5475450393560.2286414613050.70588902843364.22514547593.3217219995230.488183379
90.003631971196590.00438300952191-0.006812639036250.005880217431770.001145729603870.00183195580893-0.0233560563180.06354918324070.0536074820575-0.0841166330142-0.0523021212994-0.0379578390409-0.0640749824398-0.02489818905161.4617650626E-5-0.519023452889-0.6830893283180.3781344967290.7759706394060.5771183695950.59965669146477.729168002994.538895516229.365650524
100.00744888828994-0.003525859801350.00216675374211-0.000239692224053-0.003889919885660.005350235271630.01937093166840.0450636884952-0.0236887395935-0.07942977233660.0162952016938-0.1271934803370.0167638795254-0.00782713677703-4.64837789535E-60.406612593552-0.06561418545250.1053452385580.9165420354320.03844536386070.48565985618171.095531942384.8556230834226.733341539
110.00168770305442-0.00310591904365-0.004081337708240.00995762160315-0.00575193106525-0.000210570845635-0.04872295954530.0930342603541-0.06412955056730.0555111362770.0972230204175-0.141052384123-0.08214229909590.1222651931220.003851458165210.22011932462-0.0210495402132-0.05765968461840.488944445129-0.04777636716960.39147437333657.397083029882.467539761230.607769135
120.02816679175910.03467880071870.05244010590940.0995082961851-0.07311567513310.204948848731-0.09518140338160.04610004364880.1382525237280.03561822552220.0292548439594-0.102912402291-0.02045277895260.165184651283-0.06956466369010.1724117726160.00598839937148-0.03162945958050.4366276320710.005757096910870.40812037755462.987226547384.7339105534234.863617544
130.003234782258620.003632966068070.002525685791360.00899012615833-0.00780397086538-0.00674720090653-0.0126152759315-0.03137282124110.07764664836610.02082356126960.01827510746910.0169805025011-0.203813870663-0.02741427719954.59546568271E-50.452944430137-0.127552105111-0.15641901691.30317662220.08429611200821.1375453025185.050198383591.3560914542238.759407763
140.009498965698010.000373985233276-0.0001705665432210.0008264499578720.0154476062470.01091202014640.2159597460840.0752092634616-0.00999001712181-0.0869221478557-0.0147040748953-0.151933025408-0.202645418886-0.0938230411779-1.53803065939E-50.0710208668078-0.208115638227-0.1778782723930.621698651640.1867100626110.97603881724770.895361028595.1308278318233.770029138
150.009364480428450.01071824164570.002126699391190.00905300328025-0.00512182871356-0.006964842217540.0860966322018-0.0004079488982320.15846665785-0.0290844957128-0.00970588610251-0.0771965657337-0.3455803796540.08286058625632.5500501531E-5-0.111441175799-0.597594083225-0.246518825822-0.0833405531556-0.1018214576680.90461504851660.3944079469101.936964422233.432328657
160.001250789416460.00124597060340.02057410765720.0102368284177-0.00115986722969-0.0115129991874-0.130067783524-0.0885335241070.2061741105990.170492054107-0.07282504783510.2299241687130.05194127027230.1629522776871.08035027067E-50.505438625025-0.192108952572-0.1540538197560.60433500202-0.02202899111720.78794011066272.84601685594.7619571044240.744016101
170.154945934933-0.1065224255-0.2091840286450.5955688246450.05348041639780.393950863455-0.004086923184660.1511459014710.00761750974826-0.0806035567539-0.02185323595050.101416927181-0.113988356696-0.0753603216426-0.001977995134310.243892769001-0.01736197738810.01515970011250.181493254181-0.02267557836160.206350272723-5.6132161870963.0665935148162.160270011
180.291788886955-0.171259784436-0.1956208050860.417286299744-0.1645708240710.2112090479260.005873655577160.04311764621370.003187855671380.169357404174-0.06940469302510.05556507491320.02643498537690.126712671625-0.01777434097520.242809641392-0.04027231305510.01287929035560.184514369691-0.023030300890.1724662211752.0436197658655.7191566539172.009467821
190.307224486996-0.08041019716550.125005244980.3398074874240.09123652059210.2574321960490.0181512217352-0.0380598602499-0.05571312609030.003170471900220.01427584575030.166424024668-0.0167894608636-0.05092785421190.05054763805320.259094517374-0.005069624420.05397382797160.103209764354-0.0007825219566390.259621058063-21.681686648772.6179218841192.371314313
200.1251310795670.1260411458660.004600330039960.1016147167170.05143118658540.007937983613530.01023504769330.1274882971580.04053901816060.04757139801280.03527152774450.0233356518273-0.03140399274760.1324424507370.01677656659050.221943589742-0.0369055440758-0.02854394848630.4409935459310.07831857386580.21614132254834.675102480867.1649286171158.337953901
210.249067281190.09292542883730.05613804547270.0787621770173-0.04270440174170.109444303658-0.04367261496840.08543875867750.08990598535190.04445400910630.0028043807190.001175889259010.06218041972120.146277939548-1.81249584784E-50.213132046287-0.0376281487367-0.008869115987350.3338835167340.03765161613010.19488044665523.880630502662.5477315821159.973155504
220.0453345056016-0.0604214878385-0.1508283304790.118610566349-0.03043194648880.09364065443470.0293571640749-0.0647198865243-0.07834952769580.0520858935076-0.05042148232140.03871383063070.02641969699510.163279531293-0.002956448408690.207628336237-0.0272712971377-0.001454592132280.4022238151240.02897449996190.18528632998928.255288045360.4187820951167.604050702
230.05992524821740.1176181814160.008801226365470.1845418153240.04582314140870.0626550393439-0.250831304884-0.172044829796-0.09020342029060.05258444759250.1568231976770.04335044742970.05181201001880.152166539695-0.02846084653850.21587808434-0.0104974811660.02400584889930.4288409811430.05624635169910.2150127785532.39858776259.1468445689156.948899763
240.1105357765040.0823796256348-0.03104092038310.2516963375870.104245791720.0380638254256-0.09796374469080.1306436539130.3802732117230.1525017131480.07596009962990.1002683435060.09957746793150.101721415286-0.03126794912770.257848675813-0.0576426486403-0.008623142125510.3672716827240.06601934211990.22847612000714.961282265368.1245381937157.518350721
250.03920166155930.02161862869240.01463892469260.0704613719482-0.03947795408760.02806089763380.173490521471-0.03581504053340.1799021636780.1048315593130.0157112099157-0.0217606944417-0.1565492471930.4051088052160.02660201216910.1229988955680.0312869527232-0.05494653911240.5935263973320.02337523471160.18508481341848.879394543760.0943786703152.33085466
260.0862534721080.0120274775308-0.01622788762240.0932128541939-0.04836641823460.0102061003631-0.1931429261280.08503604563650.335303440724-0.0493739390334-0.432291420729-0.1437105422720.1814133702110.211889042248-3.4442602779E-50.3653489760510.1214356062480.1223205264950.7450180207210.03861431540630.65619016451555.719290567360.4071953103136.631953579
270.01473571807970.0215193191623-0.00573784075897-0.0009103115191830.007067722512150.00808585901803-0.322149287953-0.2352532182250.3669959631030.2136602074310.140230487052-0.0024823789022-0.1709647063490.1397611893962.3605617535E-50.517627883740.02305291729510.002986108366120.5885075908350.04393500440270.74213655275549.053860091269.8290388188138.997479576
280.07842526830710.0403067564570.0356251784480.006992056000730.01993882601280.01664429549140.0761306920981-0.2397670570070.126240464680.1186906516010.13745533676-0.1442070024240.2709414895660.0157596656636-9.18645391218E-60.5245477477530.0599728239691-0.0674838320230.5629417556760.09831413654980.47887718167149.932237863354.4905242712143.881878237
290.01599667644440.00927123244418-0.0263862352347-0.0152382137969-0.03068539176580.00598882951278-0.2110463492870.09248262362550.438582384432-0.05375150607190.302093224986-0.42432727441-0.09920821300030.114987480031-4.24031839342E-70.594353281481-0.01367707669970.02750913007150.9715018003780.04630708989221.0364114080359.554966366668.3326579184136.630245806
300.775504462948-0.107832309854-0.1011365248510.524312434987-0.1314054792650.327937238561-0.04644727229440.1489125126670.0570811060861-0.0769394921776-0.07149185777810.02636737639850.102340805599-0.0241270621528-0.002618773369910.259214107231-0.05173611471110.009434180499620.2989393606270.0296324983890.16122942000613.042530319962.0321411376142.234123707
310.2641639540650.3526685181920.1398394356070.4976649134830.2216792456560.2384747870740.1697778381590.082694951302-0.0786010409945-0.1124539622880.0982127935554-0.1495047437940.2031930218010.2439239473930.01934138083970.3508649414050.09621830925470.06010419193230.505620429680.003517194175080.2783089412642.286141037560.3131084094129.881709053
320.4148067300760.2020042837620.7181984083680.3005142905250.08548598716480.3320609774130.2092625950.0421569609329-0.1611683265370.03051994811910.146895059434-0.03182179867880.2637090846130.1710646377510.1081508024280.42988520770.11784530079-0.02312173826030.310399766418-0.007099542960160.29331849647142.896243957956.2721162965132.436499931
330.112976680312-0.072869379051-0.03604287968380.2665607365880.132513717020.3395248517970.0743155951220.623829291592-0.109931159719-0.4991398646580.6320982203120.4355895506090.4132997313950.105435529980.08623867766210.7013595335460.1166593999980.03458127483410.346204361543-0.1264452216410.18965391593632.767015853858.0676433387119.948537164
340.1441662790030.0710183318434-0.08270060360740.05167794697490.0004605074530190.00735036229634-0.0213723770943-0.04408953529340.00266592138246-0.0558403797265-0.0995594740844-0.3613977602470.038553052357-0.180543717793-0.05461414987610.270079810796-0.02471077290410.01093780947670.116693891339-0.008073907265460.347090584556-24.249344076557.3146285298175.190072851
350.0285117819329-0.001971219146550.006425893890070.0145701316683-0.005666335504980.0110316191214-0.2768023336890.04892775292960.222448744455-0.158113199475-0.3565410309350.123848570095-0.41213477029-0.177049510291-0.005857197545250.4258288104050.15892420158-0.09378423489410.272092061216-0.07661052188930.559555820036-33.729110255980.3379105472180.107565309
360.1134695604960.0827283214569-0.03370716432640.05232815865840.06192147769070.0355180602892-0.09507322466650.2285580994940.0714911283557-0.01934799459320.01231198023480.0973008240502-0.00829737944855-0.0335501369042-1.10204978602E-50.231980754633-0.0150183273994-0.001584140229190.225573576627-0.0142832218180.28753647644-27.100252893964.7961596809170.368003699
370.0133106380174-0.02046012338040.0121095771604-0.00345866040167-0.01706278648550.0106712934863-0.1159636819890.1655427755660.0718476182631-0.499468078076-0.1009391109380.237909515248-0.181588694111-0.1690951257455.78952040321E-70.4194719008240.0261311778212-0.1029540135760.5827214745680.0676046698230.47098494072-33.282714650870.3859008853164.513566274
380.04103336908240.00333898296169-0.04495346797250.00602254767797-0.0200745247169-0.00147886300005-0.126661659270.106305278086-0.07149144148270.09555323905440.1492033580140.0439626949069-0.0737042916548-0.0200718414951.03115670499E-50.263758478863-0.04975283100360.03353176907510.245419135273-0.02794353658480.250856798886-13.195920413660.377190948171.759092935
390.0164833541656-0.01824639719980.0882865478049-0.004284281618670.05924709258440.03123849179860.01920664333360.3191670256930.175187163031-0.09438523916750.0486224880110.021488378405-0.0407311042714-0.01388398609773.92033789819E-50.331846190756-0.0236064572665-0.0236759586170.2485237935890.05208732234070.280093574443-26.081580308970.3487185842170.478991557
400.06644292677910.05537155193540.05006468847150.0668867042269-0.0104310644273-0.00722386407574-0.03075927426410.06177163471340.00760778182754-0.450971035190.07221961500420.332424630368-0.0409360388747-0.0636788191812-0.0009881845927920.173864438032-0.0193828580224-0.03082841779420.261212327717-0.06153938439970.377072026242-35.056039152461.7966779128170.669877821
41-0.0142883523423-0.009000398872980.007622044382110.0148337864323-0.0222390214970.01158445459510.074748592781-0.01910566617810.1864866977610.2103433167850.08454262404870.0873514499038-0.0190364953461-0.0763784057367-1.80553753703E-50.2543925142110.005042058588140.03372019002850.320088030015-0.050136050850.45673585898-36.3797162566.3604978605179.31963836
420.3475782037810.276939592754-0.09205185573180.5485641053660.1066248793960.257634133498-0.08634645750270.04178093858430.001453717031380.05515386421540.07410488897890.01123302707480.02765060291380.05277324962530.003866212173360.196154450866-0.0201349638629-0.01005167910740.1440275960930.02802738579550.20614141843921.12690008657.8174290574223.628484622
430.0828953899431-0.005254598497490.05471566032790.05375909044-0.0313274102206-0.0103641600285-0.0257451284696-0.260919009434-0.0233280575919-0.110514386558-0.1178597827550.102410080971-0.0570761862359-0.415580670947-1.88507022193E-50.251028520647-0.02784176963720.02118653354820.2436055420170.01741620931070.25351066404-7.1430074116945.6625666162209.757386204
441.16761838210.208469833032-0.1720297069160.352857157539-0.3740914929960.42611602512-0.0295280526467-0.18210815637-0.139419669816-0.212537023641-0.07064314836650.0005943027928850.1024560994470.137387994963-0.03952578749350.286706487305-0.005381365900980.0327803297360.1452089035950.03100510385390.232297068053-0.83637468109343.0945207274201.02724898
450.01038901779390.0135732045303-0.005290821377380.0192809474686-0.01916603394070.0314341647741-0.0679831479970.284976505820.0714684490324-0.11940201107-0.05393054671770.032434972201-0.166114469069-0.133506306435-5.34758942023E-50.304439447493-0.0367297717116-0.04819829522270.3349522110270.01323528678350.21664902410424.451326603366.6902065524197.845052332
460.6100025217080.0785738387850.0736959547740.5669560368120.3523017984310.267298354823-0.0944813994320.176669072340.01648677308820.04238201488190.027790036172-0.0334242452419-0.03895026094110.166361565513-0.0006777079630030.178003655198-0.0556294519073-0.01832267734470.2438608603990.04345111325310.17083233633232.911866030767.9113496042206.859855556
470.00541543554353-0.003939969918870.05711214176750.0534663572167-0.009917671851730.05395462110740.116904127638-0.0924231456494-0.107580205715-0.09520102752690.01682309550930.02056786099680.1037322064160.1236347519561.15490275227E-50.232814319272-0.00241122941192-0.003798202707580.3441292898370.008538033332380.23033271348124.586302609454.2936328508189.62329752
480.442848022650.224602388718-0.4577312697520.330055346058-0.2664217748240.4303235913150.0541977570645-0.197944302815-0.0599356347066-0.00287834879523-0.04316200024760.0398338196979-0.01870619604420.1544488731810.002050870942440.225009150575-0.02078058121340.005083149011490.1843199044960.003542576999920.1954608921212.8406846424853.5278479485196.778154777
490.178257092080.0529133042167-0.05614296664290.08692725755780.03555081325540.2112126414260.1296635420990.132542745910.0309984747785-0.05692901358790.01862034293760.0653514710263-0.1264899366590.006867709736890.1053642610880.365445277237-0.01766249246560.01130966217490.1991846588980.05023692773190.317144689531-3.6605782660362.153853874191.468733766
500.0721619300949-0.05314028521520.04499912136540.184933984284-0.09013059657390.2669628618030.0694714114529-0.0251307279859-0.0756097025576-0.00435430445151-0.02669984729450.08093812469610.006178132335960.01811058497161.34670254051E-50.228604607525-0.03665736189693.70910034891E-50.3090669637140.02301600827320.19022099157313.931089989959.1713954915183.380177403
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 83 )
2X-RAY DIFFRACTION2chain 'A' and (resid 84 through 158 )
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 182 )
4X-RAY DIFFRACTION4chain 'A' and (resid 183 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 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 46 )
10X-RAY DIFFRACTION10chain 'B' and (resid 47 through 51 )
11X-RAY DIFFRACTION11chain 'B' and (resid 52 through 56 )
12X-RAY DIFFRACTION12chain 'B' and (resid 57 through 71 )
13X-RAY DIFFRACTION13chain 'B' and (resid 72 through 77 )
14X-RAY DIFFRACTION14chain 'B' and (resid 78 through 83 )
15X-RAY DIFFRACTION15chain 'B' and (resid 84 through 90 )
16X-RAY DIFFRACTION16chain 'B' and (resid 91 through 96 )
17X-RAY DIFFRACTION17chain 'C' and (resid 0 through 84 )
18X-RAY DIFFRACTION18chain 'C' and (resid 85 through 171 )
19X-RAY DIFFRACTION19chain 'C' and (resid 172 through 270 )
20X-RAY DIFFRACTION20chain 'D' and (resid 2 through 17 )
21X-RAY DIFFRACTION21chain 'D' and (resid 18 through 52 )
22X-RAY DIFFRACTION22chain 'D' and (resid 53 through 75 )
23X-RAY DIFFRACTION23chain 'D' and (resid 76 through 91 )
24X-RAY DIFFRACTION24chain 'D' and (resid 92 through 102 )
25X-RAY DIFFRACTION25chain 'D' and (resid 103 through 116 )
26X-RAY DIFFRACTION26chain 'D' and (resid 117 through 140 )
27X-RAY DIFFRACTION27chain 'D' and (resid 141 through 156 )
28X-RAY DIFFRACTION28chain 'D' and (resid 157 through 174 )
29X-RAY DIFFRACTION29chain 'D' and (resid 175 through 198 )
30X-RAY DIFFRACTION30chain 'E' and (resid 3 through 109 )
31X-RAY DIFFRACTION31chain 'E' and (resid 110 through 140 )
32X-RAY DIFFRACTION32chain 'E' and (resid 141 through 215 )
33X-RAY DIFFRACTION33chain 'E' and (resid 216 through 244 )
34X-RAY DIFFRACTION34chain 'F' and (resid 0 through 11 )
35X-RAY DIFFRACTION35chain 'F' and (resid 12 through 19 )
36X-RAY DIFFRACTION36chain 'F' and (resid 20 through 41 )
37X-RAY DIFFRACTION37chain 'F' and (resid 42 through 51 )
38X-RAY DIFFRACTION38chain 'F' and (resid 52 through 61 )
39X-RAY DIFFRACTION39chain 'F' and (resid 62 through 71 )
40X-RAY DIFFRACTION40chain 'F' and (resid 72 through 90 )
41X-RAY DIFFRACTION41chain 'F' and (resid 91 through 99 )
42X-RAY DIFFRACTION42chain 'G' and (resid 2 through 108 )
43X-RAY DIFFRACTION43chain 'G' and (resid 109 through 120 )
44X-RAY DIFFRACTION44chain 'G' and (resid 121 through 200 )
45X-RAY DIFFRACTION45chain 'H' and (resid 2 through 14 )
46X-RAY DIFFRACTION46chain 'H' and (resid 15 through 109 )
47X-RAY DIFFRACTION47chain 'H' and (resid 110 through 124 )
48X-RAY DIFFRACTION48chain 'H' and (resid 125 through 202 )
49X-RAY DIFFRACTION49chain 'H' and (resid 203 through 215 )
50X-RAY DIFFRACTION50chain 'H' and (resid 216 through 244 )

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