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- PDB-6pum: Structure of human MAIT A-F7 TCR in complex with human MR1-2'D-5-OP-RU -

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Basic information

Entry
Database: PDB / ID: 6pum
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-2'D-5-OP-RU
Components
  • Beta-2-microglobulin
  • Major histocompatibility complex class I-related gene protein
  • TCR alpha chain
  • TCR beta chain
KeywordsIMMUNE SYSTEM / MAIT / MR1 / Metablite presentation
Function / homology
Function and homology information


positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / beta-2-microglobulin binding / T cell receptor binding / 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 ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / beta-2-microglobulin binding / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / 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 / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / 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 / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / negative regulation of neurogenesis / peptide antigen assembly with MHC class II protein complex / positive regulation of receptor-mediated endocytosis / MHC class II protein complex / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / peptide antigen binding / negative regulation of epithelial cell proliferation / 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 / Modulation by Mtb of host immune system / sensory perception of smell / positive regulation of T cell activation / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / MHC class II protein complex binding / late endosome membrane / iron ion transport / ER-Phagosome pathway / early endosome membrane / T cell differentiation in thymus / protein refolding / protein homotetramerization / defense response to Gram-negative bacterium / 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 / external side of plasma membrane / Golgi 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 / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Chem-Q84 / 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 / struct_conn_type
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.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr2_label_alt_id / _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 / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)189,37320
Polymers188,1008
Non-polymers1,27312
Water26,7881487
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: TCR alpha chain
H: TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,61810
Polymers94,0504
Non-polymers5676
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Major histocompatibility complex class I-related gene protein
D: TCR alpha chain
E: TCR beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,75610
Polymers94,0504
Non-polymers7066
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)218.055, 70.242, 144.022
Angle α, β, γ (deg.)90.000, 104.570, 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 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 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, 1499 molecules

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


Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-Q84 / 1,2-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.: 4 / Source method: obtained synthetically / Formula: Na
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1487 / 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: 56.65 %
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: 0.95365 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 4, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95365 Å / Relative weight: 1
ReflectionResolution: 1.96→48.32 Å / Num. obs: 150402 / % possible obs: 99.17 % / Redundancy: 3.7 % / Biso Wilson estimate: 35.33 Å2 / CC1/2: 0.995 / Net I/σ(I): 9.11
Reflection shellResolution: 1.96→2.03 Å / Num. unique obs: 14877 / CC1/2: 0.665

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Processing

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

4l4t


Resolution: 1.96→48.32 Å / SU ML: 0.193 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 20.6322
RfactorNum. reflection% reflection
Rfree0.1896 7542 5.02 %
Rwork0.1539 --
obs0.1557 150360 99.18 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 47.71 Å2
Refinement stepCycle: LAST / Resolution: 1.96→48.32 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12740 0 82 1487 14309
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.010113636
X-RAY DIFFRACTIONf_angle_d1.036818649
X-RAY DIFFRACTIONf_chiral_restr0.06682001
X-RAY DIFFRACTIONf_plane_restr0.0072448
X-RAY DIFFRACTIONf_dihedral_angle_d16.51298262
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.96-1.980.33052670.28084672X-RAY DIFFRACTION98.37
1.98-2.010.29082510.24664758X-RAY DIFFRACTION98.7
2.01-2.030.27632490.24064675X-RAY DIFFRACTION98.42
2.03-2.060.23682290.22674752X-RAY DIFFRACTION98.65
2.06-2.080.25512440.20564722X-RAY DIFFRACTION98.71
2.08-2.110.24352370.20214652X-RAY DIFFRACTION98.77
2.11-2.140.23142390.18914741X-RAY DIFFRACTION98.89
2.14-2.170.22622370.18684729X-RAY DIFFRACTION99.12
2.17-2.210.21462500.1794793X-RAY DIFFRACTION99.15
2.21-2.240.23092590.17524703X-RAY DIFFRACTION99.18
2.24-2.280.24082330.17254751X-RAY DIFFRACTION99.24
2.28-2.320.20642480.17294750X-RAY DIFFRACTION99.25
2.32-2.370.2362590.17514746X-RAY DIFFRACTION99.25
2.37-2.420.21862520.1694700X-RAY DIFFRACTION99.46
2.42-2.470.21472490.17224767X-RAY DIFFRACTION99.43
2.47-2.530.23492640.17284766X-RAY DIFFRACTION99.39
2.53-2.590.22862550.16934768X-RAY DIFFRACTION99.35
2.59-2.660.2032600.16654749X-RAY DIFFRACTION99.52
2.66-2.740.22512510.15864747X-RAY DIFFRACTION99.54
2.74-2.830.2232460.16824810X-RAY DIFFRACTION99.68
2.83-2.930.2212430.16424786X-RAY DIFFRACTION99.54
2.93-3.040.19862520.15924766X-RAY DIFFRACTION99.39
3.04-3.180.19182460.15394796X-RAY DIFFRACTION99.45
3.18-3.350.18152620.14994781X-RAY DIFFRACTION99.19
3.35-3.560.18562400.13674775X-RAY DIFFRACTION99.6
3.56-3.840.16822430.12984814X-RAY DIFFRACTION99.59
3.84-4.220.14512610.12494809X-RAY DIFFRACTION99.59
4.22-4.830.13022630.10844802X-RAY DIFFRACTION99.59
4.83-6.090.15782720.1364837X-RAY DIFFRACTION99.05
6.09-48.340.19172810.17094901X-RAY DIFFRACTION98.4
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)
12.353866499920.32378985944-0.156448318611.99103518182-0.9930608235912.119319217350.00421169550511-0.1181411844480.239832551610.09644694424130.07286801800440.195326389704-0.019649398418-0.258689669332-0.07591145520820.203878869930.036271635478-0.01098714319980.2818150837270.01098083759550.31417047614-49.116014194938.9858809734193.210809297
21.9571449572-0.170844641817-0.3715475839913.714105442310.09752989398321.322498570620.01282434147240.126027145740.274470224742-0.176904877825-0.0191073714685-0.427626450394-0.1148769018510.08734685204080.01500958259790.238055077925-0.00614204562741-0.00336552283760.2434280592580.03897523705930.330887035024-36.86119767342.4822623991182.392784398
33.50876379423-0.4144233465951.730435609831.30539908671-0.426810688682.466520648910.0940951911118-0.00510313302157-0.196716193911-0.1789430485380.1833749050230.3490998606180.150434670983-0.467246901547-0.2686240558780.314120010387-0.085586107921-0.04051724728510.3910756246030.06424364519030.320007442762-62.18183183132.098471303174.02192234
41.81671584253-0.6321674961080.3560865004262.309871912610.2579923654192.25829828909-0.02361707161270.4006788149260.48695849388-0.504201948504-0.0148118118561-0.00134172575383-0.384066053922-0.02749427210430.06550230277280.421530110789-0.107956813683-0.07537199106020.684218093980.1959051809590.50736589923-66.86334277941.5085561795160.715294349
53.89734520891-0.274266679713-0.1941951149422.383528202720.1395438532132.33591575337-0.2970543080470.1613632418190.625564479982-0.2714296239760.252324276520.532267940264-0.0605876517601-0.5661486996410.05646767826790.3368826585710.0511231331569-0.09308168984430.5740949629260.1375148765920.587846122865-68.345502449848.8933823934179.367921648
62.003105341520.2548396798050.4972557244580.5074571546230.04752099467580.5807769561470.0225403124982-0.3809641916050.487108485630.2539547424630.00569951765880.56803003119-0.252080527921-0.623629635456-0.02783465987180.3661475441130.124541171034-0.01559887130970.60141519536-0.00146032260540.769629059738-65.04196056454.5674271773187.71701945
79.57368794066-4.689179455350.07729116784022.54194408599-0.3737724842421.39043577273-0.566090483481-1.13724132192-0.2651912327240.2986445738120.3863439847290.769286711817-0.304108780493-0.8904185526730.149357041310.3673450467030.107693641933-0.01567919541780.8308580152790.01554670571150.665389612015-69.332881903748.6627227915189.447283352
82.039027699970.2889571716650.1490349066031.239934135930.2021388378511.33332877046-0.116126564923-0.34660822462-0.04673719953640.03024945667140.05221203412360.2876803033010.0298494224579-0.5945641071680.1171097668520.2798157833480.0229760611264-0.0306899709470.479955115420.0643529707610.443688655236-63.761750920246.2672341631183.54988859
95.58253057430.01362690997570.8193126376291.47023613134-0.1736908995332.03484203971-0.1420988543680.1611567864891.1723620851-0.1911822474110.1032561621670.902211478314-0.537095918591-0.8745573651760.07578502110190.4020348720610.151212795172-0.1228650492830.7120999349110.01056733970020.959514212274-72.620949497456.884520179181.482754146
101.220889069990.349721678549-0.2006046953183.133103955510.5158609676042.25910940220.0111651366197-0.390231864162-0.05153157215680.21883398433-0.130319791303-0.193456706864-0.08934908890270.07020277250020.1110630620480.240452153360.02737386686140.01264687006380.4535495165650.0488731217650.2588211967655.8645496810524.541031426256.669544536
111.30817068485-0.116205167736-0.2540621276512.271380134630.9497574550661.189021434050.0246421702523-0.10340336851-0.0702913995084-0.216191703017-0.1878623295310.02172783468540.0478175830463-0.1883089685970.1579837830210.2517755801220.04434339382760.02904058810250.3764231481770.04689361936710.205238598357-2.2834646541117.5992748788246.372603032
122.42387689649-1.11594396574-0.7282722307931.22191875170.6362716811811.477620412240.05259142315930.04799729771690.1044473952120.0511191581818-0.022764047595-0.205690091751-0.1954297821170.0446597697393-0.01864538489580.4375257653360.0005308293927270.04022648361490.1977612842410.02800441984190.36519654725421.288409249935.4745053858228.284140407
132.374922102520.1165873978560.8197185609552.29155179941-0.4019838938442.467072320680.02577626836460.330469191217-0.152084492032-0.2423761041470.0610662492573-0.1262686030910.06598148027230.217149130135-0.05582720260990.309919253926-0.01470694677340.04257186940550.1810282913350.001614344558220.32280535736221.56298246232.4460125298223.142376335
143.56379197309-0.0792383299803-0.52667610430.888400858797-0.1900167147371.36046240723-0.0735207261209-0.03808364384310.0437975683557-0.04685913380590.01289862079590.0792392694630.0375389008944-0.1606117706940.05766688352590.330199476870.0660842681936-0.01596709848770.528260151958-0.09804572442050.263957607602-27.229759796724.1902110568257.571362958
152.044758383731.56408074726-3.994083974380.774823140398-0.876832935352.24985033909-0.09615526730230.5937503660310.111380311531-0.004212574788240.1437692772620.4674910643760.321456679251-0.866764662624-0.04534227167580.357265049015-0.01334022216280.007624412918860.828145827995-0.04490474413720.492309633809-49.741377396321.0920366062265.837906429
164.777957942260.7088004682371.254835570392.69983304005-0.2103650918174.33022708278-0.00411227466048-0.12754513020.8492703505430.1396185898980.04643557618060.500657253434-0.0660777441308-0.464280823489-0.08040656082250.504007784887-0.007265027139730.01987728895740.811064247032-0.03073128968750.744308930651-54.805115854724.691293865280.141541517
173.948829988280.6454717123070.3564914631842.067323464680.1100549200491.71856386304-0.111393556468-0.5340062453240.0928213669360.214872959234-0.1425105648220.0852148080904-0.132854309623-0.1124905150870.2324852481560.3344376665460.0923312230482-0.02013799708750.562111887696-0.07009565058640.218500624934-13.37318443823.0983780884276.321111228
181.596910784330.0881383646197-1.076447907761.182770729530.3585789157751.794544887760.261411922327-0.6123811473530.6398297015490.2381339043520.264027793678-0.117804345641-0.2512790577960.209564195966-0.4684851389740.4986374074230.08611570140670.07068299728110.962906151453-0.2261653902480.474136765623-27.502457040428.8462705968292.534622251
192.629613083130.2106227211011.908894418722.814133583430.9240344288522.218215748720.178733480437-0.0643756064937-0.3819954444090.05210264257750.3442741488440.04799691766120.458964686520.14695059226-0.5157526169680.562075368527-0.01133209520720.002436244845710.718397686218-0.01111643641430.387491866173-46.158343387117.8538317396284.823812623
205.88498040806-0.01597112594980.8397963915113.20903195699-0.4341080115682.861199776580.582798141619-1.17624682802-0.4594213882740.527967508161-0.0251044442533-0.09301417508830.6442227440010.108610767629-0.5649426501280.7520551827770.133004524063-0.00997217964790.9283773167290.06463954576270.359400936846-37.209341790615.2851390178295.233009669
212.018006309272.178900930793.264314261562.018382764172.434657340897.753090604620.0960572495954-0.753315949821-1.193478837450.52619962452-0.457483381698-0.01556765277460.909575792193-0.6135209294220.3952309216980.420828620880.01785425371750.08111647437290.3646015159940.09701354347890.56960935225520.588751535110.7082559339246.09692055
222.843260913330.104536909254-0.09994477634853.33144934351-1.013676397062.40421202376-0.0790858106774-0.1683912318450.59903834887-0.342342222805-0.138075003409-0.359014910755-0.4656448676790.3988067096790.1598869325990.372511408573-0.0560552102268-0.005397477058230.2780116422160.02690572911960.41668229363330.713489853535.2246994455239.679583771
233.24150938372.21762380661-0.2882483634946.33066527686-0.9966506697182.10254460236-0.11881742995-0.4013439579560.12360055439-0.139643619069-0.0326997085413-0.37889653875-0.3925354743680.07147094755140.1564951178820.3409564452860.0267355266385-0.01410544527530.241759406856-0.01022154701930.33354949353126.373903293930.3531383309244.66661652
242.159768022429.1281472154-0.84765052389910.0452098519-1.216332581023.09870770058-0.0690975121473-0.955083872906-0.2816925004020.7602141474980.0267368164926-0.589976186071-0.355591183101-0.01760390942860.01690796350360.3350625960050.0784163210361-0.09774633332040.3289229393250.05096466280530.5061886901727.723980319422.3256043692252.186742393
258.859609418661.121992584542.205907018262.64602956292-0.115111995931.73501741443-0.209978130632-0.6692220833180.3820982557740.661967043402-0.0511676842225-0.270931437637-0.3822729424150.2943994703040.2766058122950.467950278416-0.0203878991754-0.120969330520.546681426161-0.02658503207030.51820880839933.050343590232.0474153205254.096105601
263.3396632609-0.08245716494354.028924889184.140472771874.197295628489.313121038850.161473103001-0.2839093896030.111546360529-0.0569705545120.246163996168-0.1164398904920.217360235264-0.00730934182734-0.3613241755360.3611887354640.05817996429020.01882876800880.3927623304460.01726299605090.29005174740915.710472974226.0000355524251.256037509
278.36925811485.483596387290.07639582754316.01818279492-0.5586564458922.05843433302-0.195378847679-0.2889779873580.4369544680230.03380346360660.1633392120590.285790821931-0.2030886233510.007723773091950.03241432933050.2798472747370.05747947471020.04529405047510.2384993412870.01305154799380.25335147866221.642917721427.729125345247.021844085
280.4374219435890.495464457031-0.2361430742630.554498246241-0.2662544962640.1289052215870.0396110832113-0.01521656454880.765749707975-0.0130739681219-0.291949264783-0.31355407847-0.1908938223250.4187644610420.2323547337410.439633773042-0.0800282447407-0.01929759642180.4699470264220.0633357555961.0492130198742.929929739336.5499692783243.104681747
296.650025857044.311103544960.03104384102427.44411688387-0.3536637749473.58658490169-0.0811122137204-0.549345281870.1343318343140.6310110918270.157341973134-0.2375968459270.092062231982-0.1319434685550.007258379779420.3238739599450.0496726702287-0.04484128187110.3003178439440.04955841563740.32526328855632.599523307623.2322968843249.26768324
301.545517354023.490574996661.759926891382.005391567670.008326091380897.58323474933-0.1942792990040.0491726664517-0.4783877843880.14983953766-0.104235542527-0.835187792520.2540338761490.8605435120980.2445024650070.3920135520870.0691877200342-0.005280113287240.4141046529590.153685497780.48013660579431.475052295812.6876331112250.208277089
316.743297393551.87204129427-0.5179421723972.05008443195-3.324153225136.87740207597-0.15307308710.5969033285770.383792179497-0.2508825747190.156481433382-0.333818343925-0.3642267714850.43148675416-0.1185611606840.32084268058-0.0267549398230.007984988513120.3991284703950.04407492416530.41521841319936.326172853927.6138539264240.607137609
322.11613541059-1.454128722550.6507723176312.02846497039-0.6037807010071.127183433490.00692101493899-0.0820070790524-0.103216700988-0.03404360413920.05187520156350.03153686421820.183542914693-0.0514414190914-0.06373646090980.2497801537840.01220912827820.01831987786660.157792520311-0.02099891896270.254198675332-23.008553718.5132563227195.492383916
338.591068441460.3604313048532.698278263081.46546519777-1.020640541643.30491100037-0.1107611621020.429981015613-0.0710666618403-0.04163467212190.0696431301931-0.182281440614-0.1741882492290.1700936161640.03966237582850.3040239510720.04993042584470.02531408468910.181589445251-0.01457748986210.274305442599-20.262618796820.309047964187.271403147
345.74544719286-1.480951842920.7956296154191.49640427472-0.06681231919431.29557750951-0.00854039791262-0.11253724270.224608010709-0.07304518311050.0739146847247-0.197820030191-0.05906190171660.0776206336311-0.02391623187740.3051227096540.03381885898580.005705047073340.149907436024-0.03254154183180.252757090323-15.96494123420.204359245197.818807866
354.51573873455-2.046063317162.025587162041.55208731581-0.9255684758141.228009639380.04768601737540.270710470187-0.200614251754-0.00399713258195-0.0451257319898-0.02397311979250.07492824935460.0907356438347-0.01380993554520.3014397336020.01817715997020.01169960384140.197612624965-0.03575487473610.235631216573-13.1170726714.0778950116203.012347608
361.51923843348-0.812472367436-2.084436421541.491066065511.192362772142.0535927435-0.227509826843-0.211724577886-0.2638737148330.308698701755-0.0754763238422-0.0428954123630.1472625312780.2991807503150.2678702315150.423213891420.02766925084720.01423978184460.2368847424740.03561426438930.3222562271682.58023583697.29218811738226.753094969
373.64299665346-1.05173872312-0.8660161159931.633309594720.1830970011015.825336360510.02269947734850.4008040557550.0816933000810.0493355502248-0.06788741286140.1216424513170.0983552908439-0.3393500615070.03254828743540.324557207870.03643973696050.006190187013460.208316567031-0.04930436554430.315302565559-1.769354529788.0642908913213.12096897
381.94108440199-0.515014993329-1.542730616381.346394368951.525197705759.34900396658-0.0362416678388-0.145680496203-0.7879310801350.8278366614320.07591641393450.0455911111711.84956862785-0.341678405905-0.06586214156130.695426795651-0.008384699656290.09104755147420.274409428120.006483983327610.56994743466-0.666755268794-3.49037959756221.912371192
397.281506206891.192872577013.042131219844.839374426632.152566912835.470755857830.389057192161-0.0403653787704-0.6428577347630.6715953387380.279917843398-0.5234224381910.6136177407880.467069748303-0.6265668254380.4382727426020.0763983781914-0.0090336836430.238903505582-0.05488793346820.4085621177699.84936916147-1.95254421229215.19007891
402.12476962066-0.3742248913550.3246203834613.88567818825-1.303331556183.49312586446-0.0963140595611-0.5427288267210.2865880526080.5375246391160.0165358772323-0.0849955809167-0.590538948548-0.148632255880.06623558730160.3351796911750.0864754002682-0.05045913869020.363005048008-0.06691656138060.279851550877-28.015098962328.8569496248221.086438112
412.75312337317-0.6977835639830.2396279734362.31215926959-1.492796809882.31858045415-0.103424163951-0.3204273739660.1552213406850.181641830920.1042661617980.0945227682251-0.205360346103-0.267720715323-0.003050866310330.2577683537770.0680246200868-0.01422134099460.285761364026-0.06100742119090.23306523073-34.600188597728.627435037212.202905198
421.00018808421-0.105379572641-0.6960810443211.98800724058-0.2137334020590.841302600226-0.07463942567510.188207515890.0366119111548-0.1170296018520.00136670924813-0.106595053654-0.162964351945-0.1792090010540.0528383005890.3142484962210.0435165474588-0.02357204590760.221791041037-0.05229223282080.305316893535-29.052600903633.0312555721200.98097031
432.70957681611-0.8930523467511.796356829011.19399096183-0.3457624613591.536375659550.1171326520420.128480363653-0.345302107556-0.102874396247-0.0407153359190.02713849178550.208873258539-0.292392781809-0.03299409670850.2903379912050.005789896125560.01202520346490.29563283129-0.03833014461660.282141766708-25.755149377415.2217763993229.066610047
442.904175530030.219473792397-0.7149674733360.8103411448260.6873511642991.323098498340.1064274057330.08074660436740.0904378170643-0.0209819839855-0.0616855883538-0.0259216951865-0.149336653188-0.0592342348063-0.04484771245610.291666126230.04695021094790.0180276670450.148253892790.006928617065540.223778749771-0.9355931892915.211865552223.066747617
453.06619792536-0.557187095141-0.6297660970832.4046853310.06211525182423.374813467460.08927631661880.4387105820740.16197988068-0.130175263339-0.06385138397150.375533830209-0.0580012203932-0.398204831319-0.00865839243870.3467104727330.0889034583506-0.009358410534910.260890623872-0.01878524254930.278096773419-10.271669818514.27706707220.61876603
462.444259709890.321816318059-2.061477393840.866016219478-0.5222694377551.899702435920.2354191179870.2722382582040.006555512269170.112266168643-0.0906162817547-0.135236507463-0.342384848109-0.0933041950398-0.10991350560.4154005985220.02202844102680.02379258965740.19160105741-0.0182603943830.3000068692252.9339492032916.7729361993219.754143716
472.032800254690.5051123344170.1613545507080.279915364262-0.1889793169420.942189108970.317700279703-0.5809191493710.5574746671830.1992234028460.0407608294805-0.217886145146-0.3019437060850.0349875964423-0.3616504636970.4592615259850.01529602689330.01755141197780.241683702883-0.06901031502410.3995613056512.9722643134923.6736770218227.152772839
485.276321646570.539692285367-1.689463605391.02805390156-0.02565338548081.9698857810.203034007311-0.240526703260.1656201835230.0181032691083-0.1212555885280.0599797473385-0.133827165371-0.137272528325-0.07099710818810.3354158247390.0480461342889-0.02997042591040.258086011914-0.03023876195150.215584501663-14.318882738120.4624659467234.995714747
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 84 )
2X-RAY DIFFRACTION2chain 'A' and (resid 85 through 158 )
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 205 )
4X-RAY DIFFRACTION4chain 'A' and (resid 206 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 0 through 30 )
6X-RAY DIFFRACTION6chain 'B' and (resid 31 through 41 )
7X-RAY DIFFRACTION7chain 'B' and (resid 42 through 56 )
8X-RAY DIFFRACTION8chain 'B' and (resid 57 through 71 )
9X-RAY DIFFRACTION9chain 'B' and (resid 72 through 97 )
10X-RAY DIFFRACTION10chain 'C' and (resid 0 through 84 )
11X-RAY DIFFRACTION11chain 'C' and (resid 85 through 171 )
12X-RAY DIFFRACTION12chain 'C' and (resid 172 through 216 )
13X-RAY DIFFRACTION13chain 'C' and (resid 217 through 270 )
14X-RAY DIFFRACTION14chain 'D' and (resid 1 through 102 )
15X-RAY DIFFRACTION15chain 'D' and (resid 103 through 116 )
16X-RAY DIFFRACTION16chain 'D' and (resid 117 through 199 )
17X-RAY DIFFRACTION17chain 'E' and (resid 3 through 109 )
18X-RAY DIFFRACTION18chain 'E' and (resid 110 through 124 )
19X-RAY DIFFRACTION19chain 'E' and (resid 125 through 203 )
20X-RAY DIFFRACTION20chain 'E' and (resid 204 through 244 )
21X-RAY DIFFRACTION21chain 'F' and (resid 0 through 5 )
22X-RAY DIFFRACTION22chain 'F' and (resid 6 through 19 )
23X-RAY DIFFRACTION23chain 'F' and (resid 20 through 30 )
24X-RAY DIFFRACTION24chain 'F' and (resid 31 through 41 )
25X-RAY DIFFRACTION25chain 'F' and (resid 42 through 51 )
26X-RAY DIFFRACTION26chain 'F' and (resid 52 through 56 )
27X-RAY DIFFRACTION27chain 'F' and (resid 57 through 71 )
28X-RAY DIFFRACTION28chain 'F' and (resid 72 through 77 )
29X-RAY DIFFRACTION29chain 'F' and (resid 78 through 84 )
30X-RAY DIFFRACTION30chain 'F' and (resid 85 through 90 )
31X-RAY DIFFRACTION31chain 'F' and (resid 91 through 98 )
32X-RAY DIFFRACTION32chain 'G' and (resid 1 through 52 )
33X-RAY DIFFRACTION33chain 'G' and (resid 53 through 75 )
34X-RAY DIFFRACTION34chain 'G' and (resid 76 through 91 )
35X-RAY DIFFRACTION35chain 'G' and (resid 92 through 120 )
36X-RAY DIFFRACTION36chain 'G' and (resid 121 through 135 )
37X-RAY DIFFRACTION37chain 'G' and (resid 136 through 175 )
38X-RAY DIFFRACTION38chain 'G' and (resid 176 through 190 )
39X-RAY DIFFRACTION39chain 'G' and (resid 191 through 202 )
40X-RAY DIFFRACTION40chain 'H' and (resid 1 through 25 )
41X-RAY DIFFRACTION41chain 'H' and (resid 26 through 94 )
42X-RAY DIFFRACTION42chain 'H' and (resid 95 through 109 )
43X-RAY DIFFRACTION43chain 'H' and (resid 110 through 124 )
44X-RAY DIFFRACTION44chain 'H' and (resid 125 through 162 )
45X-RAY DIFFRACTION45chain 'H' and (resid 163 through 188 )
46X-RAY DIFFRACTION46chain 'H' and (resid 189 through 202 )
47X-RAY DIFFRACTION47chain 'H' and (resid 203 through 215 )
48X-RAY DIFFRACTION48chain 'H' and (resid 216 through 244 )

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