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- PDB-9cgs: Structure of human MAIT A-F7 TCR in complex with human MR1-Pyrido... -

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Basic information

Entry
Database: PDB / ID: 9cgs
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-Pyridoxal-5'-phosphate
Components
  • Beta-2-microglobulin
  • Major histocompatibility complex class I-related gene protein
  • TCR TRAV1-2
  • TCR TRBV6-1
KeywordsIMMUNE SYSTEM / immune receptors
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 / antigen processing and presentation of peptide antigen via MHC class I / T cell receptor binding / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions ...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 / antigen processing and presentation of peptide antigen via MHC class I / T cell receptor binding / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / 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 / MHC class II protein complex / negative regulation of forebrain neuron differentiation / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / regulation of erythrocyte differentiation / HFE-transferrin receptor complex / response to molecule of bacterial origin / MHC class I peptide loading complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / MHC class I protein complex / positive regulation of T cell activation / peptide antigen binding / positive regulation of receptor-mediated endocytosis / negative regulation of neurogenesis / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / multicellular organismal-level iron ion homeostasis / specific granule lumen / phagocytic vesicle membrane / recycling endosome membrane / Interferon gamma signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / MHC class II protein complex binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / positive regulation of cellular senescence / tertiary granule lumen / DAP12 signaling / T cell differentiation in thymus / negative regulation of neuron projection development / 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 / endoplasmic reticulum lumen / Amyloid fiber formation / Golgi membrane / lysosomal membrane / innate immune response / external side of plasma membrane / 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 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 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
Similarity search - Domain/homology
ACETIC ACID / Beta-2-microglobulin / Major histocompatibility complex class I-related protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsAwad, W. / Rossjohn, R.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2024
Title: MR1 presents vitamin B6-related compounds for recognition by MR1-reactive T cells.
Authors: McInerney, M.P. / Awad, W. / Souter, M.N.T. / Kang, Y. / Wang, C.J.H. / Chan Yew Poa, K. / Abdelaal, M.R. / Le, N.H. / Shepherd, C.M. / McNeice, C. / Meehan, L.J. / Nelson, A.G. / Raynes, J. ...Authors: McInerney, M.P. / Awad, W. / Souter, M.N.T. / Kang, Y. / Wang, C.J.H. / Chan Yew Poa, K. / Abdelaal, M.R. / Le, N.H. / Shepherd, C.M. / McNeice, C. / Meehan, L.J. / Nelson, A.G. / Raynes, J.M. / Mak, J.Y.W. / McCluskey, J. / Chen, Z. / Ang, C.S. / Fairlie, D.P. / Le Nours, J. / Illing, P.T. / Rossjohn, J. / Purcell, A.W.
History
DepositionJun 30, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 27, 2024Provider: repository / Type: Initial release
Revision 1.1Dec 11, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Apr 9, 2025Group: Database references / Source and taxonomy / Structure summary
Category: entity / entity_src_gen ...entity / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity.pdbx_fragment ..._entity.pdbx_description / _entity.pdbx_fragment / _entity_src_gen.pdbx_gene_src_gene / _struct_ref.db_code / _struct_ref.db_name / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.seq_align_beg

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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 TRAV1-2
E: TCR TRBV6-1
F: Beta-2-microglobulin
G: TCR TRAV1-2
H: TCR TRBV6-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)188,97614
Polymers188,5568
Non-polymers4196
Water17,240957
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: TCR TRAV1-2
H: TCR TRBV6-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,5458
Polymers94,2784
Non-polymers2674
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Major histocompatibility complex class I-related gene protein
D: TCR TRAV1-2
E: TCR TRBV6-1
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,4306
Polymers94,2784
Non-polymers1522
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)216.801, 70.076, 142.880
Angle α, β, γ (deg.)90.000, 104.551, 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: 31939.787 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 / Fragment: UNP residues 21-119
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 TRAV1-2


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 TRBV6-1


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, 963 molecules

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


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-ACY / ACETIC ACID


Mass: 60.052 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H4O2
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 957 / 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: 2.84 Å3/Da / Density % sol: 56.71 %
Crystal growTemperature: 296 K / Method: vapor diffusion, hanging drop / Details: PEG 3350, BTP, Ca acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 22, 2024
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2→44.18 Å / Num. obs: 138487 / % possible obs: 98.48 % / Redundancy: 3.4 % / Biso Wilson estimate: 37.67 Å2 / CC1/2: 0.998 / Net I/σ(I): 11.05
Reflection shellResolution: 2→2.07 Å / Redundancy: 3.6 % / Num. unique obs: 49319 / CC1/2: 0.781

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Processing

Software
NameVersionClassification
PHENIX1.21.1_5286refinement
XDSdata reduction
Aimlessdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→44.18 Å / SU ML: 0.2325 / Cross valid method: FREE R-VALUE / σ(F): 1.49 / Phase error: 23.6549
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2 1998 1.44 %
Rwork0.1733 136322 -
obs0.1737 138320 98.52 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 49.37 Å2
Refinement stepCycle: LAST / Resolution: 2→44.18 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12760 0 57 957 13774
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002913412
X-RAY DIFFRACTIONf_angle_d0.64118304
X-RAY DIFFRACTIONf_chiral_restr0.04531955
X-RAY DIFFRACTIONf_plane_restr0.00442380
X-RAY DIFFRACTIONf_dihedral_angle_d14.27974844
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.050.31391410.31279579X-RAY DIFFRACTION98.29
2.05-2.110.28081420.27619650X-RAY DIFFRACTION98.43
2.11-2.170.29221420.25479703X-RAY DIFFRACTION98.73
2.17-2.240.26371430.24299721X-RAY DIFFRACTION98.74
2.24-2.320.26841420.23479716X-RAY DIFFRACTION98.81
2.32-2.410.25251440.22599791X-RAY DIFFRACTION99.02
2.41-2.520.25411420.21899719X-RAY DIFFRACTION99.05
2.52-2.650.27461430.21769790X-RAY DIFFRACTION99.09
2.65-2.820.24981430.20979778X-RAY DIFFRACTION99.17
2.82-3.040.20871430.19519777X-RAY DIFFRACTION98.9
3.04-3.340.19961430.17459741X-RAY DIFFRACTION98.15
3.34-3.830.20131420.14649671X-RAY DIFFRACTION97.85
3.83-4.820.13191430.129778X-RAY DIFFRACTION97.99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.65649119885-0.201985708325-0.2608603142831.341668127010.9960109707821.611328619320.05606407671240.1013540046220.162551603791-0.1341087033510.0272588026615-0.1509184512620.006791321559620.135489214849-0.07171812547330.208625703956-0.0181351120906-0.003826917206710.292873525193-0.009683179221850.3164814029149.660461494677.905546206223.633929448
21.482982393660.125936467659-0.01963331460442.39993880560.2406700872770.8647403024520.0472534999537-0.1305540681740.1235872751020.0969077564473-0.03410525175690.177290062855-0.0449648346125-0.0804956803146-0.01955462978390.249141580556-0.0003775931666170.007084688557840.277318988055-0.01604651085280.31230095448137.174988326981.0670976999234.133093857
32.33310238591-0.5924507079670.7024635291281.024714814540.3365636715011.457777161720.0468671881191-0.00959138159057-0.1547082758590.161285980670.190839674098-0.3165438891350.08661494196770.243982772101-0.1960736365420.2980308611040.0259416218174-0.04053472292570.357044484297-0.01393641135490.34570042305962.420730385571.083037482242.91471943
41.479819289680.496501554536-0.2300498431461.107202205290.02444950007361.34620495093-0.00337215145747-0.2629213925320.4333852220980.3018600730120.00928548520741-0.0447341369572-0.328142383518-0.113534122123-0.02905940075740.4034997208450.108591376458-0.1017988285990.558660031403-0.1677784499310.49716303119466.598646656380.2883300552256.257821594
52.42258102664-0.392113099998-0.2317543247872.02050673112-0.2314973452731.2421531648-0.055631836957-0.1218944237060.2074710459280.1390379311790.02302228202780.045664818185-0.2344903002040.01798822068490.01377515402560.417437612372-0.00261054602229-0.08122405172920.468119957918-0.1081809900630.62975353919260.790342819592.8042909116237.589315989
62.837521125091.97599069653-1.505428149691.907473031710.2627770469453.94546335774-0.498524794847-0.362792688228-0.06910725741820.3812265087880.0687397485428-0.9575824367360.2062288063090.83049024140.3095759316510.4121421083780.0200102476647-0.2240453822530.847883189652-0.01848090319810.90562073393582.057084618379.9897485741240.610017033
71.99735011106-0.06553855509070.09544529645770.6923290949220.07788066417120.882134111553-0.09111803444530.2504392527320.132809311665-0.1465012945880.118780648966-0.323463080175-0.1079777276720.428707651732-0.01072992756940.357710687884-0.0853901043061-0.04266090582350.537688790212-0.01325473442670.62344962282567.516039268589.1896712599232.263847903
83.399557130760.926918812649-0.9581972483453.5496810529-0.6710787248371.658384169240.1636127314250.3335011958610.020210707533-0.444382641133-0.373526019928-0.32057260496-0.05871456466950.315013906510.1709792492220.42562446914-0.06847135157180.01216444445190.841051294616-0.009013576527480.76643888124475.68279277489.5717061772226.400233329
96.85065218158-1.54065037393-1.942737407082.205827820450.651593232892.269888100210.141206338758-0.1187176675240.302782583360.0413555746270.0364559449527-0.247803436254-0.09171587621320.42468211777-0.01647565963360.333809840329-0.0189166553822-0.01624109577550.375883403904-0.02596085976610.4171310662954.259656064384.1705373016232.880391408
102.02876248186-0.2457044492160.9710685537970.201105013483-0.3910778840860.80531016619-0.5747964743971.18816878765-0.259372216030.001040423621320.213150148148-0.3287883677510.0479825645960.3751527152070.3373960195130.348602548181-0.02756884190950.0310850493710.536714826016-0.05966873658630.57638462373470.064739469584.2709099426231.71494165
110.3080528036180.04082971249660.0169535517570.05853763326610.2543366290091.26138076605-0.06827017977570.1253904720970.2975099098990.02504950254020.172145525006-0.240968533635-0.2786385928960.3778956891770.02959723475830.415790823964-0.0184057180977-0.2218744057811.33774900011-0.1390487948181.1953163506686.46180911290.3818777365237.373670136
122.772360919130.901750632016-0.4537074371960.7104694047360.7004594171581.78181986090.467883858425-0.2327725812210.231474300588-0.0411711485754-0.2818354461-1.09178047837-0.2288668504780.634627840907-0.1321282221640.469863934456-0.141820275625-0.07680106133460.6791133185470.1503582592651.0605301287572.083278894994.9902580543232.295035317
133.54927412025-0.644471870111-1.205949695912.4598686418-1.375998678681.719753375350.239457648105-0.2397482214550.5632875183780.2439182618520.124997819507-0.4681605808-1.088980045010.642215500121-0.2991708954650.563928431517-0.0921931258052-0.01812084553780.507123327747-0.01966890163210.87012135067661.5408099222101.834666908231.889952151
144.93740610445-1.737738483210.5103178207014.17353493392-0.2670568851263.37981481734-0.0256428056901-0.379962250594-0.1183566570580.6017165265110.477517870353-0.2018818284770.1010522960920.548674169533-0.3847495033720.526148377148-0.0785271833749-0.2045180389210.735338743619-0.1572311335080.86669948765475.220973477793.4989737962240.137856142
151.36478715505-0.02167563262030.04210227118171.75115597181-0.3321875451952.095054315670.01627507435790.2316211478290.0495873329676-0.0878695959232-0.1307621963390.207110975813-0.07348468017030.01374672199990.1061717171880.297028454853-0.01492857027830.01582143048920.363619109392-0.02272483584180.311141112047-4.9612402668863.5482497339159.983289278
161.54746355296-0.3638343578640.1446671785841.66063068347-0.7423319437150.9117226575190.0550401468071-0.00887437092655-0.05131222683580.148894083102-0.140472249065-0.05923108287230.0115704275130.1696852122870.1070147754830.310126817103-0.04413027559280.01592681285380.376134912316-0.02442889889220.2419725917492.5892835169555.9068426547170.074083471
171.539554897890.427163653542-0.07050062300861.064394138690.08074250306571.320592182780.00748853407365-0.148011547764-0.129958683281-0.00440580647072-0.05179436803820.0843748184876-0.00842936329002-0.05455372042130.05840008788090.3500642772480.009240757153380.02558144593470.206601038407-0.01869718944380.352340964464-20.972498882772.5355253841188.527157162
181.8544270456-0.0833174377530.5543894756442.37498912893-0.0462726373931.550699200210.0861469483366-0.238286512876-0.09313659834330.235974629415-0.007061933620840.14351226671-0.0150137233754-0.147454460886-0.0920181477550.3849808441610.02387801985220.04988288063840.267954638012-0.01332398487090.361012894693-21.093285736673.3403822781195.205700212
192.935572428580.03125897418430.1783417364071.56254764947-0.5049852477552.183836476760.112614782876-0.123288545921-0.276210193690.0444535812984-0.02772985104140.122161414245-0.1443478140820.385024953116-0.09689911063970.351432308957-0.0619220506317-0.03341289768820.5270037961110.09365236688730.34950355031535.639152136666.4806837712157.041648952
201.283917436270.1826988442790.2561525551790.800887079224-0.1875590346660.6944509769-0.09612982609640.06946118198740.0301771946498-0.1276107502370.0342516407301-0.0614888124595-0.06091473127160.1927121659160.07195897479280.340552273679-0.05601933146330.005242414744810.4486444503570.06281667347580.29679313365925.062347790961.9580990966158.228072959
213.107613516270.144205758849-0.2808340785870.777788208912-0.7936245417982.332313082360.0670732640979-0.0618913849045-0.1340061040640.0512229988452-0.03944972408670.06340612625540.1724553079560.1063652029160.001829848379610.357101397632-0.0466666280622-0.01134974203390.4868652748960.07585093659670.33571135390428.959979401560.4691380426166.075377491
222.64746941011-0.431525093133-0.6123123095410.9342844040150.6516074367491.83248294739-0.0993510418340.2048935986610.1132909344780.0219394529330.113444420776-0.112460287445-0.007600474405140.155856205599-0.04463615670580.307274176437-0.0652506974487-0.00941925048680.4317146426780.08231551540370.27238584813729.227627081662.2319000392154.786534567
231.60461197798-0.19499221678-1.089171463931.312211009780.8830099035212.73512842893-0.193806407149-0.205954530025-0.663606053774-0.230021552566-0.188389346872-0.0613426677046-0.03448031836221.037064428990.4304376782980.537194831655-0.0240489935114-0.0117677372030.9690040346460.06009778627930.6509707436458.143132667257.9823630483138.651110011
242.469029682280.71558229318-1.054378410051.741971005481.3113674374.14692279183-0.12788863812-0.07958146197220.660840460289-0.5097840810580.7210755703530.0585581676766-0.8937403038150.223385926839-0.7370671742670.926755330352-0.02826362544880.03540107760370.855230770723-0.01036831070630.76627128112753.245640136768.2453309351141.110865567
252.92491172754-0.245008245218-0.2964148823930.9546660896110.608684751362.20818786321-0.00744016811464-0.03805732298120.056327041959-0.08803407929980.443999861009-0.1036230362570.288121345990.225672898378-0.3693936995970.650712812218-0.0596915166505-0.03954768862340.6641626375790.08756730743260.50868360799751.123948960957.5568928212140.13630827
260.986931242875-1.31928434611.817058784451.7884347634-2.445561939413.353474141340.4168757970110.3866885556420.446820111112-0.7921487110720.541094507735-0.204788845295-0.8969478565670.177520853402-0.8621199763131.12855307075-0.3029425678060.2963895712691.114376530520.09161074631451.0216216503659.139665536370.3074856335127.258009432
272.23136069570.615930346808-1.118611342972.276743307421.439013739455.00072936028-0.4453388092530.2796745967130.557538660136-0.2391415409360.218366098963-0.781974925301-0.01045723024941.25932706890.04211592685760.655017657051-0.09635996103080.08609152404991.00945621530.0076624389050.68572986237462.669518624266.9515147085140.300133579
282.32670981348-0.110008400778-0.8236490453451.37279260959-0.08062498996172.48105064829-0.004768114338110.2768362532960.0457070868704-0.269478612726-0.1109531721160.05551364024-0.0429709857339-0.1788595458550.1274872308070.396518166177-0.0481436703204-0.03325022392170.4871754384690.03945307745520.27131730783214.248648497362.2824465113138.672508882
292.154996097610.8822086296191.436913365872.4877668912-0.1659835906771.30349237870.294812073329-0.593831532594-0.1758793696190.144014971319-0.1520955807180.149988769135-0.0250385789316-0.712704477764-0.2567943484590.362347802821-0.05312444266860.001853005520690.5230802499640.04563959359070.33185472317714.761841871655.7602955187152.121938615
302.71024599899-0.446857064138-1.643322734080.6105907158020.6510224976951.274487715740.0806846295595-0.05585511583490.4024171240240.00719891893760.195006218242-0.0147680216041-0.0312405121789-0.0230215923602-0.177423853540.542709969817-0.02851400979940.05879046313040.621809955560.0874193975520.35905730946128.801218188366.550971271124.379164266
312.566237754790.8069279450250.7991952807140.3610372919650.5430301210951.10872442720.1690559826370.556375738103-0.316560907823-0.2011771007560.0538151050382-0.4997765383860.05492728585511.06351270701-0.1878396102030.584371173590.174675120576-0.01744435858860.897922525436-0.1236414635190.59070991880458.099009347153.3516362627131.665450379
322.911498910380.7143464329091.547567387950.836282808256-0.5172291227332.920001345780.2594066655690.327269292426-0.560210129395-0.05328543740020.09623987448370.02397570556460.2746947875380.466243737028-0.3098393354680.6046570930590.0279897941122-0.003487093618460.558441662663-0.05357407821630.42024301835144.544980627255.0543272127130.919420268
334.187506145010.144982652071.480997001462.300527344630.1353349635743.528960430480.3638158979990.549064472452-0.0733156861009-0.8079945540050.16044191370.1122699205690.09181044238450.330581828941-0.2489169822660.773728363133-0.0774896943212-0.001908208016220.793072864383-0.1002220555010.42002484329734.818146930956.7335271263118.50287055
342.063594117040.1924241458260.4261257094622.207209836950.516449378971.90498200082-0.03884986339640.1640263192860.2642929693630.00687377917126-0.0774788696171-0.0147600173895-0.194439893772-0.2250680517590.1232911894770.3708968171440.00153705672826-0.0187364561340.3016012053-0.02958113327070.39450468487-27.056856713166.6478391714175.017452448
351.81803835713-1.28101316857-0.4384018626994.417361323531.670473107761.25885829044-0.1480954600650.2147088804710.250228163456-0.0737581917009-0.0518172913510.259569219581-0.408517995452-0.2949452327220.2358600563750.3668281876640.0312960459038-0.006316069902350.278218373977-0.0170143441710.360788789725-25.728866966569.2605886172171.839751628
366.22816242105-4.79879976541-0.6198168548863.964515745050.4874804885610.8154041165660.381419034870.934827247988-0.256027800667-0.706382386062-0.4424797461440.431897553108-0.326659628187-0.06325669319630.09901696674630.4458930560360.0173382408305-0.1003292909510.48602067258-0.03837578525650.418222312823-27.058864158361.2329036957164.288475854
375.8052986889-0.5890351097810.6051360860922.70330506186-0.5062362906260.981398066971-0.06009594658670.9508495854210.477059097454-0.570061457303-0.01798052992070.247131228017-0.2486194321570.0111712930350.02716552590410.5207007302360.0178313237591-0.06126052620920.491378112673-0.01767376637850.371935428852-26.614467888868.9781400075163.132220364
385.11913733307-2.424789581440.1983061497522.269525101990.01448211606541.72021363144-0.04046276732780.2790890576750.356932695571-0.3477819371320.0499848192047-0.247861129751-0.223488600260.05736032883170.02218041175040.39312842369-0.0485317235254-0.0004242389382430.325461110582-0.02427963857540.295837159148-21.135635892366.7454293844169.548806169
392.94534417781-1.80414308572-0.6867516061145.172760791150.9939460629261.27929085840.04220784754470.333432396019-0.219665189417-0.459081186449-0.2084465276120.69735010907-0.121617373763-0.3152927417250.1778741380450.350954258255-0.0234102002695-0.1055770115180.397973049796-0.05258413804840.48254057471-34.331086328162.3519982194168.553912161
402.23174104502-0.678211489447-0.4517460769655.761716883312.441612657733.641973908850.059599877379-0.6432949804720.3580452506180.508135643332-0.1532241692620.257327058812-0.233724015503-0.2989561640710.1149100214110.402424347418-0.02624518627590.03494906401490.528943392192-0.08052191147830.437311067299-35.649889958866.9506919876176.951747747
411.48366076160.4931356833460.009210014471261.739062842610.3613899545251.42204709807-0.001026551847080.0635276872732-0.0889306159059-0.000970508460790.154560508672-0.03853950850420.1197664086910.0477457239956-0.1438589082810.284567267843-0.0299177044175-0.008888528309160.2646603722210.02873391738270.32431831826223.310395081457.5875196734220.978409919
425.778065314650.03008784283972.137174258181.99625143460.6266681206663.02996691380.0521376587045-0.4777163541410.1463175646620.0490852429502-0.0429623073290.103512606207-0.013022025979-0.337677327356-0.02607824972940.355076131823-0.04585732167550.02438593054540.291825591730.01167722663240.37763163140820.266576537359.5352923214229.318512076
433.323511886060.5689519512380.382258257911.389477412750.6026776115791.5643483663-0.158637311586-0.1100138579740.123183015125-0.04387667265450.0250549798080.243353065832-0.0282628823264-0.2263090732920.03578075672330.300329297583-0.0366494344571-0.01437477249280.250307298430.0284338149570.30187532558315.6075806358.7607430455218.667677196
442.393095532311.368818699941.269832821471.239052486270.7388788873150.9230887673050.046946674879-0.309615100279-0.118611308995-0.0346224613369-0.03729279777540.0482064817511-0.000663211725082-0.1252753103870.006459493317530.318166120832-0.0185043836092-0.00557649074560.3092817079640.01830138327520.31410896959113.294105242852.9546991234213.614524501
452.146075455610.561085843601-0.6177376055481.07604698169-0.04114321325314.34313242987-0.0126580436034-0.149034876799-0.0666406813489-0.159246123044-0.0314148556079-0.03260998387820.08715551284980.1254648684340.0350717765070.349818720488-0.0307555737867-0.01593640624640.2665419847140.04240153826550.3633827282581.0621124435946.6486805285199.808122055
462.290474288870.163029171424-1.119790351431.942106801630.767576039621.89573541686-0.109043463458-0.1002019384-0.690604433873-0.484194065421-0.04128015086880.01619147180760.554030231795-0.1262128069730.1133845578550.510036297947-0.03330826028490.006266267517460.28239294880.04697799786910.515396585719-2.4821663536135.8479498699197.87272288
471.172034777650.7715224447221.257386993642.5356340211.166021773583.43137433792-0.1943289302710.5160835679150.198924146727-0.555821164369-0.0275928402520.26617618038-0.5293580154360.2781207347830.1646203410590.341211243283-0.0959760728324-0.0637368848530.4137421034970.06918488783660.30893577182628.519758055967.6412011734195.554955467
482.372672003460.5305588365160.8324115030751.981203785061.005524982121.70034425116-0.1141970994380.3539037696790.142747422907-0.08839826896830.0930839078154-0.0569234403416-0.1558097513930.227157402020.00825401859480.293558713477-0.0759927008765-0.008278585661660.3429689369720.05403719238120.26858438441534.962247055767.4298933807204.257310436
491.07605208186-0.171709729064-1.145905711482.10091993411-0.151223645261.29534225743-0.101379629611-0.05789371660430.1198416411580.2513607654320.03210513526760.0170873546782-0.1547193823270.233944487967-0.005208460883450.341843957611-0.0530158630888-0.05968516926170.3339035463530.04102162573240.38797535971129.313292825371.968660401215.253985194
502.830596735221.41552740941.875805334561.140453131420.5971328064722.754712185220.1274821347080.0720334031544-0.3040199422840.0878507610727-0.042404104013-0.1510155026160.1859955799960.737218255653-0.03779119124830.326684368995-0.00401439795152-0.0004183510163080.448278661661-0.000723326906230.33050527106525.483528614954.0268108189187.636858559
512.0671023067-0.166554516489-0.4041929368381.05303892512-0.9200730523451.309970955080.148227285678-0.05503539200080.0542558643908-0.00978787195719-0.04771487213570.0975868336609-0.1424962512920.0305446912587-0.08618433906830.343399503721-0.0519501173642.60701888436E-50.266470467605-0.00880428139230.3025188403151.3398616311453.8902101966193.552158816
522.532138316150.784398383539-0.6160927471521.20669997595-0.1465778122382.7943241850.239555362245-0.50052109086-0.011946599558-0.0114423235544-0.204966540355-0.326006365919-0.01263370337350.555435529035-0.02703859918490.403978794547-0.0605036238179-0.01786577896730.4116301610670.04725438257250.32401804600211.188998475852.3042030405195.741765678
531.987750472460.578818142692-0.9574935047330.5778437222680.02454128573960.7536394733620.1157032952620.1099582999510.389230356551-0.06597292571840.03563195358960.151794650272-0.311927275390.0306941793027-0.1464421771940.425980574463-0.04195202644670.009216500232610.2856779343150.04888979506610.354643839041-1.8179864949558.7809874479193.014200321
543.38416587638-0.628434316928-1.129547120061.34063013468-0.147954366572.120308919970.2797669568590.123540596015-0.01355800368290.0602899768635-0.114936447924-0.0233646675194-0.09875099780080.0256606052705-0.1306568538350.378276651047-0.0496117039843-0.04177064670610.3057419878840.04169677714320.27253623055814.46302688759.1169169528181.689587866
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 0 through 84 )AA0 - 841 - 85
22chain 'A' and (resid 85 through 158 )AA85 - 15886 - 159
33chain 'A' and (resid 159 through 205 )AA159 - 205160 - 201
44chain 'A' and (resid 206 through 270 )AA206 - 270202 - 266
55chain 'B' and (resid 0 through 11 )BE0 - 111 - 12
66chain 'B' and (resid 12 through 19 )BE12 - 1913 - 20
77chain 'B' and (resid 20 through 41 )BE20 - 4121 - 42
88chain 'B' and (resid 42 through 51 )BE42 - 5143 - 52
99chain 'B' and (resid 52 through 61 )BE52 - 6153 - 62
1010chain 'B' and (resid 62 through 71 )BE62 - 7163 - 72
1111chain 'B' and (resid 72 through 77 )BE72 - 7773 - 78
1212chain 'B' and (resid 78 through 83 )BE78 - 8379 - 84
1313chain 'B' and (resid 84 through 90 )BE84 - 9085 - 91
1414chain 'B' and (resid 91 through 97 )BE91 - 9792 - 98
1515chain 'C' and (resid 0 through 83 )CF0 - 831 - 84
1616chain 'C' and (resid 84 through 171 )CF84 - 17185 - 172
1717chain 'C' and (resid 172 through 237 )CF172 - 237173 - 238
1818chain 'C' and (resid 238 through 270 )CF238 - 270239 - 267
1919chain 'D' and (resid 1 through 17 )DH1 - 171 - 17
2020chain 'D' and (resid 18 through 52 )DH18 - 5218 - 52
2121chain 'D' and (resid 53 through 75 )DH53 - 7553 - 75
2222chain 'D' and (resid 76 through 108 )DH76 - 10876 - 108
2323chain 'D' and (resid 109 through 135 )DH109 - 135109 - 130
2424chain 'D' and (resid 136 through 150 )DH136 - 150131 - 145
2525chain 'D' and (resid 151 through 175 )DH151 - 175146 - 170
2626chain 'D' and (resid 176 through 184 )DH176 - 184171 - 179
2727chain 'D' and (resid 185 through 199 )DH185 - 199180 - 194
2828chain 'E' and (resid 3 through 94 )EI3 - 941 - 92
2929chain 'E' and (resid 95 through 109 )EI95 - 10993 - 107
3030chain 'E' and (resid 110 through 124 )EI110 - 124108 - 122
3131chain 'E' and (resid 125 through 140 )EI125 - 140123 - 138
3232chain 'E' and (resid 141 through 215 )EI141 - 215139 - 213
3333chain 'E' and (resid 216 through 244 )EI216 - 244214 - 242
3434chain 'F' and (resid 0 through 19 )FJ0 - 191 - 20
3535chain 'F' and (resid 20 through 30 )FJ20 - 3021 - 31
3636chain 'F' and (resid 31 through 41 )FJ31 - 4132 - 42
3737chain 'F' and (resid 42 through 56 )FJ42 - 5643 - 57
3838chain 'F' and (resid 57 through 71 )FJ57 - 7158 - 72
3939chain 'F' and (resid 72 through 90 )FJ72 - 9073 - 91
4040chain 'F' and (resid 91 through 99 )FJ91 - 9992 - 100
4141chain 'G' and (resid 1 through 52 )GM1 - 521 - 52
4242chain 'G' and (resid 53 through 75 )GM53 - 7553 - 75
4343chain 'G' and (resid 76 through 91 )GM76 - 9176 - 91
4444chain 'G' and (resid 92 through 120 )GM92 - 12092 - 120
4545chain 'G' and (resid 121 through 175 )GM121 - 175121 - 175
4646chain 'G' and (resid 176 through 200 )GM176 - 200176 - 200
4747chain 'H' and (resid 1 through 25 )HN1 - 251 - 25
4848chain 'H' and (resid 26 through 94 )HN26 - 9426 - 94
4949chain 'H' and (resid 95 through 109 )HN95 - 10995 - 109
5050chain 'H' and (resid 110 through 124 )HN110 - 124110 - 124
5151chain 'H' and (resid 125 through 162 )HN125 - 162125 - 162
5252chain 'H' and (resid 163 through 188 )HN163 - 188163 - 188
5353chain 'H' and (resid 189 through 215 )HN189 - 215189 - 215
5454chain 'H' and (resid 216 through 245 )HN216 - 245216 - 245

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