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- PDB-6pud: Structure of human MAIT A-F7 TCR in complex with human MR1-5'OH-P... -

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Basic information

Entry
Database: PDB / ID: 6pud
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-5'OH-Pentyl-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 / 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 / peptide antigen binding / positive regulation of cellular senescence / 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 / 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 / ER-Phagosome pathway / iron ion transport / 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-OYD / 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: 1.8 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 / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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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)188,63710
Polymers188,1008
Non-polymers5372
Water39,0202166
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)94,3185
Polymers94,0504
Non-polymers2681
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)94,3185
Polymers94,0504
Non-polymers2681
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)216.922, 69.974, 142.826
Angle α, β, γ (deg.)90.000, 104.311, 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 , 2 types, 2168 molecules

#5: Chemical ChemComp-OYD / 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione


Mass: 268.312 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H20N4O3 / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2166 / 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: 55.95 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 100 mM BTP (pH 6.0 - 6.5), 8-20% PEG3350 and 200 mM sodium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Jun 23, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.8→48 Å / Num. obs: 190279 / % possible obs: 98.97 % / Redundancy: 4.2 % / Biso Wilson estimate: 24.41 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.08003 / Rpim(I) all: 0.04432 / Rrim(I) all: 0.09169 / Net I/σ(I): 11.91
Reflection shellResolution: 1.8→1.86 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.7945 / Mean I/σ(I) obs: 1.77 / Num. unique obs: 18769 / Rpim(I) all: 0.4365 / Rrim(I) all: 0.9082 / % possible all: 98.34

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Processing

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

4l4t


Resolution: 1.8→47.94 Å / SU ML: 0.2187 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.1198
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2 9692 5.09 %
Rwork0.164 180574 -
obs0.1658 190266 98.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 33.36 Å2
Refinement stepCycle: LAST / Resolution: 1.8→47.94 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12729 0 38 2166 14933
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009613599
X-RAY DIFFRACTIONf_angle_d1.005718608
X-RAY DIFFRACTIONf_chiral_restr0.06631992
X-RAY DIFFRACTIONf_plane_restr0.00662442
X-RAY DIFFRACTIONf_dihedral_angle_d16.83988267
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.820.36563020.32935930X-RAY DIFFRACTION98.3
1.82-1.840.34643180.30526007X-RAY DIFFRACTION98.28
1.84-1.860.31043130.29035900X-RAY DIFFRACTION98.46
1.86-1.890.3173390.27955979X-RAY DIFFRACTION98.46
1.89-1.910.29922860.26545977X-RAY DIFFRACTION98.49
1.91-1.940.28993370.25925982X-RAY DIFFRACTION98.49
1.94-1.970.26883240.23995893X-RAY DIFFRACTION98.75
1.97-20.27763030.23346008X-RAY DIFFRACTION98.67
2-2.030.25663120.22185972X-RAY DIFFRACTION98.68
2.03-2.060.25383460.20795999X-RAY DIFFRACTION98.86
2.06-2.10.22773410.19135917X-RAY DIFFRACTION98.75
2.1-2.130.22552920.1866043X-RAY DIFFRACTION98.91
2.13-2.180.23493340.18675961X-RAY DIFFRACTION98.9
2.18-2.220.22763460.17735973X-RAY DIFFRACTION99.03
2.22-2.270.22163050.17186055X-RAY DIFFRACTION99.19
2.27-2.320.21863150.17356024X-RAY DIFFRACTION99.17
2.32-2.380.20962980.17156025X-RAY DIFFRACTION99.14
2.38-2.440.21433480.17085979X-RAY DIFFRACTION99.23
2.44-2.510.22583540.17066012X-RAY DIFFRACTION99.22
2.51-2.60.2193170.1666083X-RAY DIFFRACTION99.3
2.6-2.690.21123180.16635996X-RAY DIFFRACTION99.23
2.69-2.80.21353170.16696078X-RAY DIFFRACTION99.36
2.8-2.920.21073570.16096011X-RAY DIFFRACTION99.55
2.92-3.080.19693240.15376067X-RAY DIFFRACTION99.38
3.08-3.270.18063230.1486048X-RAY DIFFRACTION99.17
3.27-3.520.15993130.14166064X-RAY DIFFRACTION99.31
3.52-3.880.17253270.13126087X-RAY DIFFRACTION99.17
3.88-4.440.15373320.11636088X-RAY DIFFRACTION99.29
4.44-5.590.13623020.11356152X-RAY DIFFRACTION99.48
5.59-47.960.17343490.15836264X-RAY DIFFRACTION99.06
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)
10.1149421577580.04726050797210.0336321678590.07456232706110.0672355736970.260608739424-0.01951096160830.05408186918450.1010900927-0.006457539990270.102104109448-0.002544434367770.05092926715960.1132343653120.00946103373860.127030640807-0.00791245574253-0.01482581185150.213275744573-0.00960519425160.21778609825250.441123904277.193977833223.54678697
20.0570217887391-0.0302004228682-0.03973890881820.05583989086510.1185079267680.2759189320080.0321976436818-0.07489714776180.1361879246460.00104954841665-0.03029611991510.1018010846450.0224630489760.00307858851885-0.002434746901710.1279150226620.00451724501154-0.008959317302540.166402228424-0.006684894135580.26365698804938.134605707880.9442350697234.286398852
30.06568934366220.002330637805770.02026098089630.0725199290288-0.0741303590430.0578412134269-0.0913669067996-0.008635434057050.03788050657480.07754678558630.127544949293-0.03827132084540.1159606624430.07179004035930.02232266367970.1545173625250.0794774642937-0.08567930654140.242635244889-0.0891679806650.21572887511663.201798584270.2431877441242.735834337
40.0412002404039-0.0174890475903-0.005416923075140.05030934731440.01546106222660.02385098162460.1089999859580.06554335382860.3213171129550.3137379772850.08296145941820.0282692985696-0.235004097972-0.07922886680960.0989868465805-0.0803497307880.0494797064365-0.4348626631360.364388454499-0.3074343116940.021003653232567.835569192179.4956876297256.194418154
50.00787784901450.0165686440439-0.0133496172030.013241544069-0.01499960785160.0227970940850.0691479358106-0.04256339466940.02669914908650.09984388545290.0171800110344-0.0196530185919-0.1196152408220.1339625430540.01280939980640.134121116713-0.0017833895026-0.116092333180.394067664483-0.1017746836470.57401776981769.688546968587.6083424508238.807152817
60.005102767351930.0007600583159920.002805722081740.04571128491770.02291005204530.00144578048902-0.008765345750790.07598019759760.09220312655540.07336786131620.0127896938965-0.170272849594-0.1153421393730.1762411118980.02033394591580.123520429092-0.06898636519-0.0261285266680.322964456216-0.02137008084310.3904698663267.051666173187.8498019532231.159917117
70.007514072157090.0309842220784-0.01200197223470.0347990117823-0.0202525912893-0.008772533927580.02045244416490.04077735988570.1481807204380.06777526375090.136008038903-0.212290428954-0.07362339382940.2818091582960.0427752446314-0.47624734473-0.392922360854-0.147049226790.25498811542-0.07827803659680.57804389530173.004424096391.6425882086234.510597989
80.0508852529801-0.0336996649599-0.03139989185980.04125012115510.002258026506460.127570279248-0.00454009121880.09886812756080.01995872417350.00662067070113-0.06761687270720.087021313011-0.0575497873742-0.0118569242925-5.39551700918E-50.213495738518-0.009990947822440.00654309551440.17816334314-0.03201102998480.182858558504-3.8706713818763.0614476563160.368483156
90.08550366366110.0282309823664-0.000647842712040.0874798043298-0.1080235231660.13838005056-0.00893007654042-0.008440128680610.0003389006961330.0212097959696-0.07423050069220.04517490444329.83705153606E-50.0479844176735-0.06533120041910.187333836822-0.03385451468660.01151053379470.168377674445-0.03937669492680.1582925104443.2337471169752.2182064076170.402177665
100.03919245473260.01171466719530.092286819280.04311876079130.0424769976470.09434164312020.0220127231720.00829431727556-0.01970757764020.0198584373008-0.03631644617720.071165523038-0.0840734098162-0.000552162488028-1.10066896858E-60.212682341331-0.02829595398690.02196713215580.132533809161-0.01012057197190.206853369878-10.837897802974.9575144298180.404037564
110.0493230653591-0.02558976682450.0318113811770.056771009901-0.005587202704480.0302657664590.00794911860453-0.021472471773-0.04753218361120.00912836032502-0.002471215429540.04609261470170.0172487461306-0.03355318463990.008699456807380.218863936037-0.00573719543080.04124081441520.105685775394-0.01129050316170.219910132634-19.199699808871.6318887566192.272964995
120.02007331830130.007911236078110.008849712305470.01205528173970.01453337589830.00820082898273-0.0246737821802-0.0001814288339820.025894687998-0.00352310945150.02711241119030.01033271896970.01512570438160.121611050047-0.004398572301540.206096990882-0.0348370485167-0.02693946058960.3230418162250.1340412331350.24736936045935.316704267566.8958482348156.939383796
130.02378192024090.02536784499610.008051482625030.02797187988090.01054312622020.0135122354629-0.0477689128410.02697744950590.08759973226020.0504689762009-0.009809378165380.01166024437230.03514611106060.0609690173977-0.007637915995930.181722540476-0.04931039405130.0006444618889630.2687285184060.06756360665860.18549055064425.397383680165.2119175081159.847435155
140.01712304642460.003571383637860.009484493798740.0132905491298-0.003898004946190.00692763958571-0.01470370645530.02515568458190.011500930684-0.00985353531354-0.001787510686620.0155742623594-0.006533195407770.020798318785-0.001876470236530.221769352063-0.0411806948710.0323661726680.2712111033190.04387602508040.15551284760325.742488351657.1854794872156.167035052
150.002289292178880.00622508947303-0.009066527282310.00715185007188-0.01479562613380.015192392921-0.017946120889-0.00562949903982-0.04242105674310.0504507029234-0.0594907176512-0.01967868865080.04804615356950.124869585344.07393469822E-60.211347806688-0.01527595416570.007879758134830.2411286086340.07004631731570.17208046463430.020870427160.1746479584166.037798767
160.005806228573440.00173383563177-3.34253902098E-50.007501053453320.005465037112060.00207272326115-0.06729635764120.0106952420793-0.00192964606708-0.00956386079361-0.00904230509153-0.0161922235360.02617189766810.112697906241-0.01190998228150.174505719988-0.01158963371850.0329679779850.3309331757850.04609803941820.15478970756134.167238332458.2379154077155.347210344
170.0017240955129-0.001743345439116.54476652767E-50.00201547175460.001290176726790.00104351607211-0.0116963734442-0.008633182750780.03781664482950.00328372838049-0.03455061241530.00397221518128-0.0172875797409-0.018075255129-1.06588169011E-50.247580899867-0.0417294882934-0.00973187702970.3443803638250.09873274556510.21506730385316.955162472567.5224789421155.624746534
180.004292498492190.009219202495380.003931431840260.02222836231430.01313175971020.008905466661160.0311210920662-0.0129539583716-0.03476286067240.01277523292540.0332015381035-0.06649936655390.06859174101930.09662777391540.01596843407080.04032628512930.01932854029370.1193043930630.4731746063540.1649364652630.18092787219151.002680834758.7278684088150.905171322
190.00856345539229-0.007232538998440.001409284346360.00885884164549-0.004698921013370.002915475092860.02847670702160.00935114353817-0.0236660150636-0.10142677321-0.043377859226-0.04544688390450.01763810587060.025553046121-3.70005833604E-60.4402125070550.09373444729290.105959967750.702245043870.09802445513160.43093288062557.561399976259.4959253135135.426777168
200.00138987727540.002730535360060.000602043500919-0.000717916860979-0.002172173601450.001460693027590.00458510788418-0.01224358403910.021301673644-0.005011067680830.0227533854541-0.004954711875070.0007267707617360.00995423537085-8.95353530952E-60.528794379686-0.03294012624440.09154889107780.4938885440350.009027713042230.55846467610750.574270582368.5980943228138.431244109
210.0139085090321-0.002016395039560.005543599647030.001120304031820.00615943065240.00743383998695-0.0221867376984-0.0576450493518-0.02371646940010.021845166280.130679461058-0.05636167426330.07629662749630.1249352352532.93718071216E-60.4555709811630.03055537214410.03931915784720.5452953286760.1497415000080.44923690053153.650502553258.6120451685138.585307783
220.0008989525567320.000605502610856-0.0002399987845020.001778271335170.00227265358757-0.000716341770065-0.00142386302156-0.01095839842930.0334568890027-0.00206493870954-0.02390888482040.0178512126369-0.002263101504170.02878191497361.24682251683E-60.6638684253-0.007752930856380.0155036296520.868164644759-0.0156638208090.75554136706563.58556813566.3695242543140.838949951
230.12386960677-0.0608438949173-0.08976259306110.100680810486-0.005632934005160.178906367726-0.04570791374290.1256657674970.0185058797417-0.0803706804039-0.0464650074846-0.03411034435530.0546896827643-0.0563901138226-0.231676593380.260588658777-0.054814680674-0.008986784230860.2987352183470.05803052780630.15261977372914.704444896161.7314967531139.094314127
240.01885511303560.07293535799140.02464845419570.09795776144830.07587656397350.06759193764780.0465478437258-0.01855323372670.0798135763931-0.0246835705610.00297258188323-0.03243325436340.1013411147120.07694547323740.007592219551150.297281289440.041503346770.05684650750840.326796311340.08235190059340.18796605662134.719018861558.4048249102135.638155939
250.1781351542550.04693519947650.07457596938190.068349031430.02329433662660.07264930289780.0776070722096-0.0548307611029-0.216710584434-0.01517276249110.1054288314160.06988642731850.1274753100820.05036486929480.01400629028710.4674388743150.04359447743590.05797890013810.3041192513330.06094941462980.31086295636542.63914913955.5376497062129.263891497
260.00237331759006-0.00167215569067-0.0005264165501870.003862903903350.02295237164650.01275465880390.04468004054650.0700225019657-0.0380454129835-0.0295820126940.141446336168-0.07318547145640.03845663076970.0678409540377-9.6181542825E-60.612916283680.00671727066530.03646887940910.355367973596-0.005474375426980.35120894260440.603993893554.0351532464119.233438332
270.00181204491852-0.00215000335282-0.0007502721394320.004019505593470.002037421925220.000133110609751-0.03872024413890.0017136534388-0.0231347670773-0.00212822810874-0.0241431266018-0.03022252995450.0004058901636240.003948606663642.32261807477E-50.213450495954-0.01805981442090.0145717723220.179780877872-0.0744848944440.336643573598-19.076325778949.2555069286170.611176303
280.03303860882970.04020302184680.002210989301730.02365646545721.92230702469E-50.0108812546643-0.05687711714070.105541738410.0740610529737-0.0646025746747-0.005716895743970.0686949739739-0.0632983823504-0.0721147564612-1.05959240038E-50.1914415441730.0267766781196-0.02708805216730.155114924975-0.03921750808380.255732895031-26.969513696668.5608717258171.844765948
290.000722428087909-0.004541253633750.00346528183149-0.002861327555990.005880350512310.00125998350471-0.01500947129880.0455409164820.0247501264957-0.1271735849710.05256615600770.0372305129849-0.0312476057516-0.0183536975902-6.12976125349E-60.218245896480.026042295317-0.04249803943560.2973350517910.0002192527828310.267132952433-25.687459966568.6825204761163.392660753
300.0116390364530.0138105855267-0.008931583609090.00960752041020.003614416929720.0135386763916-0.0593587987740.09095905252940.00946707027526-0.0652195975620.05820664405910.00341204555113-0.08586890580270.0006937996968231.57773156972E-50.2412493528140.01224023818570.008800130814250.180477581668-0.03367647490940.236559453771-19.720578640366.2307892093169.885414097
310.02131888560760.0136424245632-0.001429388506380.0137463187085-0.00846224234915-0.00256544453568-0.02908697649090.05138443323960.0073699426447-0.03264157227460.06763153052210.04594158947760.0171432279728-0.1151935939348.32966021237E-70.232819596259-0.00117521889907-0.02721986508210.236376170543-0.05860668901710.340775757999-34.03708836563.9157734451171.842593762
320.003416413252090.007214768451370.004699772260370.03745329128760.02266785715190.03096627630660.0004932646082190.0529718068943-0.0330907985647-0.01706958949570.00960771166192-0.04188442351520.07331098779680.05485239440330.003757196465250.155378986899-0.01559698295940.001985485481560.1238251192150.02042580450320.18121072332422.106768115251.1812247611221.734291429
330.01897355407490.00138532271518-0.02749290835430.05084948022710.0211973975640.031219851789-0.02284768499370.05442578351660.02697602230250.007558756173710.0474671367778-0.03303741836250.009778873423890.02830782212460.01308904861160.13671855504-0.03677763144-0.01465584626310.1389381066490.02755007108010.18168953634725.98729373462.7193655644220.587844238
340.003766908389030.00451138886909-0.002970232519270.01497916502010.01748938095860.0160732488904-0.00345085968621-0.0950174618110.06476032957450.0176576328697-0.03574423309050.0370397107541-0.0240115477164-0.0949368610341-1.30509335548E-70.196808844033-0.0182329343727-0.007949365192620.1447266755130.004307011048980.19622968655721.502535537858.8139263851229.401373568
350.00446834793323-0.00967073500435-0.004034235693610.00940264106704-0.01031404085180.003996342001-0.0232349824110.0112692183832-0.0250497151838-0.01361538859280.01900641132030.0727475747566-0.01655604592240.04589329816163.26169919728E-60.184201706306-0.0434375379881-0.007174548452840.1426292506830.02075263682660.18732277746316.677188383758.4557628685218.809223806
360.00320528724601-0.0044664622594-0.01018348482280.01140590040610.008814479865980.0127279408547-0.00680739307647-0.00500023587032-0.0287158670324-0.0337320513893-0.03684086810880.0128057504051-0.02804883468290.0243110951581-3.7566154963E-60.16110934016-0.0479346509709-0.007779236872570.191909630810.02278898383110.17730949469527.675644183857.1431077572217.564093246
370.006620771417830.005215615724350.001075111043440.00678585666731-0.003081671900680.0004768048430040.0211014747103-0.09825644487970.0328093241585-0.0237567149227-0.04886428773610.0282204985799-0.004666993918410.0131944948941.2392949254E-50.215262668272-0.05016306661210.002870413737180.1766496995040.0147937939350.194314293258-5.4785508208745.7288177557207.639626153
380.00414574807655-0.00848087190889-0.006471483616980.00105359267584.72379951703E-50.00209898325174-0.02027305247470.013552998636-0.0974010727985-0.0851573839650.0125661732490.0252480942015-0.0330380186631-0.0509591887068-1.54773487741E-50.29318874366-0.02120569306470.009539803161270.13609293655-0.002334823313460.16831208937-0.98100328936545.7723183546189.842142554
390.008471384230960.01201475392310.004970691460380.01618056424780.003367602537450.001212902855660.0516775522852-0.126546081728-0.022150008284-0.0759166306712-0.111794586517-0.07442664093630.1193022826140.1119601834361.41242006208E-50.2292955574480.01283072850990.03137979041620.1914794162270.04514645133180.2094168904056.5884194024740.6092907689202.226743112
400.1881093510290.02026669545720.08381385640750.0187895201044-0.02956894509340.0648497765304-0.0935039921524-0.14070467404-0.00643742164415-0.0948142186903-0.002703586481260.05733056333150.0440038573396-0.0367642364343-0.02984619910560.253211637349-0.0091623706550.04395192788130.1108085976750.01066824033810.1896241373610.58608827617645.5178039441200.7158818
410.004249038040850.00260495203398-0.002419367399110.000787384887326-0.001435316235470.00112028187221-0.03073426132480.0177383203188-0.0513919939011-0.0502257541238-0.003771306726720.01731479631430.0147199767158-0.0230635990347-3.14194524573E-50.19973914423-0.0453719902428-0.01293992646450.1595057888360.06090215268730.255651661284-7.8563651583536.759208414202.119611879
420.07784085270780.02374256306890.01071793915330.09206273518780.0569522160770.0549303429768-0.08847042191820.1309389960960.0614732229765-0.005164254353320.03255526939440.0496548381646-0.05494984002230.128511718351-0.07461158910980.157921622679-0.0722145412646-0.01312168902860.200479019670.03028028721530.13618723350934.178649346867.2424496298202.371674425
430.00638062393863-0.00741316275553-0.007959666825180.007658576122190.0008405252284070.00685233005314-0.03018175254480.0215469462631-0.01018755897950.03275250420130.01872834113890.05800081077780.02503346334990.05108120995685.67903399556E-60.195912627852-0.0297788484443-0.0454958803390.1697220297020.03124225714320.18424363679530.143558274371.5949174838215.338789014
440.0006356681358030.004033626411320.0004614496322560.00408029061665-0.006154988728490.008120869987030.0474626969313-0.00999742086764-0.0314406261534-0.00543435635574-0.02161294639610.02042900593030.006888063932750.1164548918283.76314750529E-60.199060428765-0.01078579171290.01240235470520.266689436491-0.01109699796650.18662524080326.430362256553.8126409195187.599101916
450.04173881873940.0419807809549-0.01739252413640.0645168932746-0.09302302788190.1651285281280.0614880344191-0.11950453933-0.0231362646872-0.00779559143602-0.03905806772460.0269938250265-0.06241462037340.08890793277060.006303682488570.202002211418-0.02959763618410.01694556098410.1451741415010.01798098566450.166698645744.3056899305153.8268132138195.289797168
460.000227706754589-0.00211245453139-0.00426093418510.05571156738720.100276890680.1782297800270.03852927165750.03531088448720.00910613392173-0.1046179423310.09999021389210.0464153283034-0.08179816001860.03380647045860.05401831408660.279544884154-0.0278807708660.007087380215410.1509227461060.05930707871120.259564411449-1.699904040262.2565781822189.547301307
470.0109511926252-0.01651144477820.01173293343370.0276025694137-0.01070619295020.04316667189830.04275981604220.01764536972250.04739866708130.0145915684122-0.01380496047270.02220276325460.02476969069760.03932327139688.78428894674E-60.211265203926-0.052328153602-0.005596805457960.2351736604390.02888628252620.16888983427415.298936243958.9232980846181.805523359
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 205 )
4X-RAY DIFFRACTION4chain 'A' and (resid 206 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 0 through 19 )
6X-RAY DIFFRACTION6chain 'B' and (resid 20 through 61 )
7X-RAY DIFFRACTION7chain 'B' and (resid 62 through 97 )
8X-RAY DIFFRACTION8chain 'C' and (resid 0 through 84 )
9X-RAY DIFFRACTION9chain 'C' and (resid 85 through 158 )
10X-RAY DIFFRACTION10chain 'C' and (resid 159 through 195 )
11X-RAY DIFFRACTION11chain 'C' and (resid 196 through 270 )
12X-RAY DIFFRACTION12chain 'D' and (resid 1 through 17 )
13X-RAY DIFFRACTION13chain 'D' and (resid 18 through 37 )
14X-RAY DIFFRACTION14chain 'D' and (resid 38 through 52 )
15X-RAY DIFFRACTION15chain 'D' and (resid 53 through 75 )
16X-RAY DIFFRACTION16chain 'D' and (resid 76 through 91 )
17X-RAY DIFFRACTION17chain 'D' and (resid 92 through 102 )
18X-RAY DIFFRACTION18chain 'D' and (resid 103 through 116 )
19X-RAY DIFFRACTION19chain 'D' and (resid 117 through 140 )
20X-RAY DIFFRACTION20chain 'D' and (resid 141 through 155 )
21X-RAY DIFFRACTION21chain 'D' and (resid 156 through 186 )
22X-RAY DIFFRACTION22chain 'D' and (resid 187 through 199 )
23X-RAY DIFFRACTION23chain 'E' and (resid 3 through 94 )
24X-RAY DIFFRACTION24chain 'E' and (resid 95 through 140 )
25X-RAY DIFFRACTION25chain 'E' and (resid 141 through 225 )
26X-RAY DIFFRACTION26chain 'E' and (resid 226 through 243 )
27X-RAY DIFFRACTION27chain 'F' and (resid 0 through 5 )
28X-RAY DIFFRACTION28chain 'F' and (resid 6 through 41 )
29X-RAY DIFFRACTION29chain 'F' and (resid 42 through 56 )
30X-RAY DIFFRACTION30chain 'F' and (resid 57 through 71 )
31X-RAY DIFFRACTION31chain 'F' and (resid 72 through 99 )
32X-RAY DIFFRACTION32chain 'G' and (resid 1 through 25 )
33X-RAY DIFFRACTION33chain 'G' and (resid 26 through 52 )
34X-RAY DIFFRACTION34chain 'G' and (resid 53 through 75 )
35X-RAY DIFFRACTION35chain 'G' and (resid 76 through 91 )
36X-RAY DIFFRACTION36chain 'G' and (resid 92 through 108 )
37X-RAY DIFFRACTION37chain 'G' and (resid 109 through 120 )
38X-RAY DIFFRACTION38chain 'G' and (resid 121 through 135 )
39X-RAY DIFFRACTION39chain 'G' and (resid 136 through 156 )
40X-RAY DIFFRACTION40chain 'G' and (resid 157 through 190 )
41X-RAY DIFFRACTION41chain 'G' and (resid 191 through 201 )
42X-RAY DIFFRACTION42chain 'H' and (resid 1 through 94 )
43X-RAY DIFFRACTION43chain 'H' and (resid 95 through 109 )
44X-RAY DIFFRACTION44chain 'H' and (resid 110 through 124 )
45X-RAY DIFFRACTION45chain 'H' and (resid 125 through 202 )
46X-RAY DIFFRACTION46chain 'H' and (resid 203 through 215 )
47X-RAY DIFFRACTION47chain 'H' and (resid 216 through 244 )

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