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

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Basic information

Entry
Database: PDB / ID: 9btz
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-nicotinaldehyde
Components
  • Beta-2-microglobulin
  • Human TCR TRAV1-2_ALPHA
  • Human TCR TRBV6-1_BETA
  • Major histocompatibility complex class I-related gene protein
KeywordsIMMUNE SYSTEM / antigen presentation / MAIT cells / T cell receptor / MR1
Function / homology
Function and homology information


positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / : / : / positive regulation of receptor binding / early endosome lumen ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / : / : / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / negative regulation of receptor binding / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / MHC class II protein complex / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / response to molecule of bacterial origin / HFE-transferrin receptor complex / T cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / antigen processing and presentation of exogenous peptide antigen via MHC class II / MHC class I protein complex / positive regulation of immune response / peptide antigen binding / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / positive regulation of receptor-mediated endocytosis / multicellular organismal-level iron ion homeostasis / positive regulation of T cell activation / cellular response to nicotine / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / Interferon gamma signaling / MHC class II protein complex binding / positive regulation of protein binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / iron ion transport / T cell differentiation in thymus / ER-Phagosome pathway / protein refolding / early endosome membrane / defense response to Gram-negative bacterium / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / Golgi membrane / external side of plasma membrane / lysosomal membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I 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
ACETATE ION / : / 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: 3 Å
AuthorsAwad, W. / Rossjohn, J.
Funding support Australia, 2items
OrganizationGrant numberCountry
Australian Research Council (ARC)DE220101491 Australia
National Health and Medical Research Council (NHMRC, Australia) Australia
CitationJournal: J.Exp.Med. / Year: 2025
Title: Cigarette smoke components modulate the MR1-MAIT axis.
Authors: Awad, W. / Mayall, J.R. / Xu, W. / Johansen, M.D. / Patton, T. / Lim, X.Y. / Galvao, I. / Howson, L.J. / Brown, A.C. / Haw, T.J. / Donovan, C. / Das, S. / Albers, G.J. / Pai, T.Y. / Hortle, ...Authors: Awad, W. / Mayall, J.R. / Xu, W. / Johansen, M.D. / Patton, T. / Lim, X.Y. / Galvao, I. / Howson, L.J. / Brown, A.C. / Haw, T.J. / Donovan, C. / Das, S. / Albers, G.J. / Pai, T.Y. / Hortle, E. / Gillis, C.M. / Hansbro, N.G. / Horvat, J.C. / Liu, L. / Mak, J.Y.W. / McCluskey, J. / Fairlie, D.P. / Corbett, A.J. / Hansbro, P.M. / Rossjohn, J.
History
DepositionMay 15, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 25, 2024Provider: repository / Type: Initial release
Revision 1.1Jan 8, 2025Group: Derived calculations
Category: pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop
Revision 1.2Jan 29, 2025Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed ..._citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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


Theoretical massNumber of molelcules
Total (without water)188,97519
Polymers188,1008
Non-polymers87511
Water3,351186
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: Human TCR TRAV1-2_ALPHA
H: Human TCR TRBV6-1_BETA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,3909
Polymers94,0504
Non-polymers3405
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9330 Å2
ΔGint-57 kcal/mol
Surface area36190 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
D: Human TCR TRAV1-2_ALPHA
E: Human TCR TRBV6-1_BETA
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,58510
Polymers94,0504
Non-polymers5356
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9500 Å2
ΔGint-43 kcal/mol
Surface area35710 Å2
MethodPISA
Unit cell
Length a, b, c (Å)214.567, 69.621, 143.344
Angle α, β, γ (deg.)90.00, 104.17, 90.00
Int Tables number5
Space group name H-MC121

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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 / 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 Human TCR TRAV1-2_ALPHA


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 TRBV6-1_BETA


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 , 5 types, 197 molecules

#5: Chemical ChemComp-XIE / pyridine-3-carbaldehyde / NICOTINALDEHYDE


Mass: 107.110 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H5NO / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H3O2
#7: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical ChemComp-NA / SODIUM ION


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


Mass: 18.015 Da / Num. of mol.: 186 / 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: 2.76 Å3/Da / Density % sol: 55.43 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / Details: PEG 3350, Na acetate, BTP

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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: Jul 1, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 3→49.84 Å / Num. obs: 169305 / % possible obs: 97.83 % / Redundancy: 4.1 % / CC1/2: 0.99 / Net I/σ(I): 9.06
Reflection shellResolution: 3→3.107 Å / Num. unique obs: 15947 / CC1/2: 0.851

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
XDSdata reduction
XDSdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→49.84 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.09 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2548 2077 5.11 %
Rwork0.1925 --
obs0.1958 40674 97.85 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3→49.84 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12516 0 57 187 12760
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00812952
X-RAY DIFFRACTIONf_angle_d0.99517633
X-RAY DIFFRACTIONf_dihedral_angle_d20.9774551
X-RAY DIFFRACTIONf_chiral_restr0.0511890
X-RAY DIFFRACTIONf_plane_restr0.0082308
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3-3.070.28241140.22332521X-RAY DIFFRACTION96
3.07-3.150.34961110.23092560X-RAY DIFFRACTION97
3.15-3.230.3081160.24582554X-RAY DIFFRACTION98
3.23-3.330.3491400.23962609X-RAY DIFFRACTION98
3.33-3.430.29471490.22712513X-RAY DIFFRACTION98
3.43-3.560.28021510.19852572X-RAY DIFFRACTION98
3.56-3.70.29011290.19112586X-RAY DIFFRACTION98
3.7-3.870.29231310.19142579X-RAY DIFFRACTION98
3.87-4.070.23051440.1992557X-RAY DIFFRACTION98
4.07-4.330.24661330.16882590X-RAY DIFFRACTION98
4.33-4.660.21931520.15082502X-RAY DIFFRACTION96
4.66-5.130.2261750.15552535X-RAY DIFFRACTION98
5.13-5.870.21461430.17622598X-RAY DIFFRACTION99
5.87-7.390.25811440.20912631X-RAY DIFFRACTION99
7.39-49.840.22421450.19562690X-RAY DIFFRACTION97
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)
10.57560.14780.00170.0026-0.01450.0141-0.18730.50940.04730.04810.0457-0.2241-0.01410.0889-0.04620.3191-0.00740.02060.23160.01140.360853.008578.843228.8553
20.42660.0156-0.15260.23840.18790.17880.00510.0840.0352-0.1348-0.07640.1291-0.00770.0297-0.00020.28890.00190.03320.25540.05530.318242.008879.2003229.3887
30.24-0.134-0.05310.01710.03090.1948-0.03180.3141-0.017-0.21530.23440.02170.2808-0.16730.2282-0.01950.384-0.0085-0.031-0.21460.388362.811273.6628248.4629
40.1088-0.04220.0550.0053-0.04670.146-0.02430.1235-0.0352-0.1615-0.1139-0.00270.06990.108-0.18030.20520.36330.12530.0725-0.38260.188568.553979.9651256.551
50.03010.0035-0.00820.0225-0.01080.09620.08130.0132-0.08960.29690.0994-0.2031-0.00260.12460.07870.5020.2124-0.14990.2506-0.27190.767958.973694.3087238.4283
60.0477-0.019-0.00220.05290.0036-0.0045-0.1412-0.053-0.0252-0.23690.2324-0.1237-0.00990.06120.01670.2525-0.14-0.02170.52710.02050.54474.933883.3938239.0399
70.01830.0090.01750.01290.01770.04-0.03620.0260.1042-0.2725-0.0283-0.0719-0.18140.1941-0.01840.373-0.1677-0.03650.65060.16650.830365.312992.918229.929
80.00820.0002-0.00670.01210.00730.0120.14170.10430.1096-0.0657-0.0632-0.1952-0.1226-0.19920.00010.43160.08160.06260.48-0.06920.67770.987687.1588228.3386
90.02880.00570.00030.2692-0.30220.32770.0949-0.0407-0.30150.07410.182-0.2511-0.04830.07530.09030.3567-0.06660.02650.3947-0.13030.422165.048184.4977234.2777
100.0004-0.00310.00090.0067-0.0070.0034-0.08090.0271-0.009-0.0124-0.0372-0.0721-0.0473-0.02060.00010.63280.25610.08840.6510.0640.865887.111190.8828239.4344
110.0257-0.01240.0124-0.000800.00080.1307-0.00470.0281-0.02070.071-0.2218-0.09460.0601-00.3952-0.0613-0.01390.299-0.03040.725172.875394.783233.3951
120.04130.0598-0.01180.0852-0.0010.02860.042-0.02690.04410.09240.02380.14650.03230.0452-0.03110.2104-0.2948-0.14530.56750.09750.72369.161197.3594237.1597
130.0832-0.0306-0.05340.0982-0.0650.0665-0.14120.06150.2578-0.199-0.13130.3158-0.145-0.04220.00050.4124-0.05760.04260.2937-0.00780.4097-8.339361.4218165.4202
140.40940.1249-0.19380.11350.12940.40480.01710.0166-0.0012-0.0221-0.0300.03020.030100.3368-0.02340.04760.3059-0.01230.285-0.315458.0217165.4573
150.1489-0.11690.26960.17820.04120.3515-0.1755-0.00350.1108-0.0408-0.0738-0.0394-0.3086-0.1564-0.24950.3341-0.12650.09560.2544-0.03520.2319-14.244273.9587184.8311
160.126-0.1198-0.08980.21690.06670.0425-0.2687-0.3420.1077-0.13870.26910.10950.26030.1728-0.00360.34450.0215-0.00620.3811-0.01190.4458-20.164371.3955193.7656
170.03720.04530.04370.1163-0.00630.1040.0820.06380.0017-0.18490.2765-0.0427-0.02210.10720.49150.0422-0.16530.52750.38090.33790.258735.476967.0431157.267
180.02630.0606-0.0410.0479-0.03540.0061-0.23820.15540.2235-0.02230.01940.0334-0.04740.27720.00010.37470.05250.00520.3970.0350.442325.161465.0389160.3978
190.0353-0.03040.02310.0451-0.03650.016-0.18430.0985-0.14050.0676-0.239-0.148-0.1783-0.21540.00110.3651-0.03480.0160.589-0.0390.398725.445157.397156.804
200.01920.0082-0.03150.003-0.02780.01130.04860.0290.1573-0.14930.0396-0.01140.0594-0.082700.37840.02580.0880.60250.01360.374729.147660.6335166.8783
210.1351-0.0408-0.00910.03570.07780.0273-0.1834-0.014-0.2697-0.0412-0.0012-0.1279-0.07930.0507-0.04180.2453-0.10980.08520.5540.04660.304634.331657.9943155.9183
220.1334-0.17850.03730.2653-0.1250.14920.0967-0.03310.1804-0.2527-0.0904-0.41480.230.06860.05410.43-0.1689-0.15680.28850.12790.490717.873167.5265155.9481
230.14250.02040.04320.03290.0190.0422-0.0187-0.40910.23850.10010.0477-0.32270.01550.08320.03820.23810.0070.05610.5451-0.02690.460755.288859.0598142.7845
24-0.0073-0.0120.01550.02060.02970.01180.1177-0.18470.0345-0.130.0774-0.0547-0.21160.085300.7741-0.07850.00920.4007-0.08590.649153.500968.123141.3059
250.01850.02370.04290.2011-0.07520.05310.3177-0.2047-0.15770.27320.1174-0.02530.0904-0.03670.27780.3755-0.02460.08980.50340.39340.515450.163157.2245141.3092
260.02480.0750.04010.42120.13630.10710.33520.1085-0.03330.19470.1598-0.14090.1727-0.06270.05430.3154-0.13070.10780.4933-0.03510.532755.130162.7743135.5671
270.01510.02260.01210.01550.01310.00060.14340.1083-0.0211-0.05450.2002-0.20070.08320.22380.00010.45970.0548-0.02280.461-0.13350.531662.547667.3562141.1342
280.10510.0385-0.0801-0.0239-0.07490.1312-0.05790.34790.1147-0.0138-0.07390.1528-0.0787-0.1973-0.00180.3464-0.06730.00220.51290.00270.271913.936161.294140.1823
29-0.02250.0096-0.01030.0592-0.0508-0.00180.08250.1347-0.01620.0827-0.0081-0.01310.0394-0.1421-00.314-0.0270.02980.36580.03910.272816.288161.2454142.8107
300.13850.0052-0.03660.0716-0.03930.14130.2870.0177-0.6548-0.41920.21130.18220.08030.06780.03010.29830.05310.07290.4199-0.06130.383643.107758.0819129.5122
310.3612-0.00560.14960.663-0.30750.19520.20960.2279-0.3446-0.14330.25760.15860.19040.33980.35470.30320.1042-0.02740.2595-0.20680.276741.839655.3346127.6385
320.05340.0139-0.00840.0245-0.04910.0685-0.0024-0.01690.22280.0134-0.0613-0.1103-0.37820.0308-0.05730.27430.12470.051-0.349-0.05180.5682-23.869159.3423174.7664
330.0395-0.00140.09010.00250.01210.1913-0.09780.01590.02060.0841-0.0965-0.0763-0.02770.1326-0.07360.48170.2388-0.14280.2218-0.28490.9955-32.272880.4866179.1328
340.0199-0.0269-0.04250.0084-0.00030.0391-0.15840.18970.0089-0.08630.04780.01790.0574-0.11090.00030.3169-0.00480.02350.3022-0.00440.2583-25.429569.3145172.9028
350.00020.0048-0.01180.01870.00030.01490.00850.2322-0.0526-0.1180.1205-0.05420.0624-0.0060.00420.36810.0585-0.13330.44810.03730.4642-26.758461.3702165.1959
360.0152-0.06140.04470.2409-0.1640.1096-0.0583-0.00840.0406-0.1745-0.066-0.1221-0.0287-0.0857-0.00720.4505-0.1638-0.25460.52330.03870.6666-38.300769.3641163.986
370.00180.00010.00320.0108-0.0048-0.0001-0.05470.0688-0.015-0.05950.0653-0.1028-0.00550.0636-0.00040.90890.1031-0.15260.7495-0.18780.6514-26.513273.1393162.7474
380.0353-0.03190.01210.08690.02870.02840.07220.04610.1131-0.02660.01770.0551-0.1425-0.01810.00410.28-0.09540.10960.4863-0.18090.2719-14.822564.9372166.1063
390.05510.03280.010.0549-0.00760.01270.02180.00850.252-0.0624-0.0853-0.1126-0.3002-0.15820.03380.38010.07780.12240.2692-0.08490.4022-20.827666.8439170.5519
400.0047-0.0020.00040.00130.0006-0.0022-0.03890.0416-0.06050.0033-0.0691-0.00120.0332-0.0070.00020.34810.2044-0.07150.9503-0.18780.7842-41.906375.2068174.6467
410.1362-0.1043-0.02890.120.01460.0018-0.17550.03460.0683-0.2185-0.03660.0740.0804-0.0871-0.01780.35620.0825-0.12590.1698-0.02860.3787-31.728662.1334168.339
420.0415-0.0160.03340.0374-0.01910.0330.0241-0.0068-0.0121-0.01850.0454-0.0006-0.0245-0.07530.06090.6411-0.1813-0.35420.5059-0.30520.6355-30.613651.7141167.2134
430.0009-0.00430.00080.01380.01680.0038-0.06110.1039-0.07970.0789-0.070.1155-0.1963-0.0842-0.00010.412-0.12430.02830.7356-0.05910.3221-34.985367.2053178.1423
440.0221-0.03830.04610.0193-0.07260.0633-0.0592-0.1486-0.31180.21080.0049-0.1119-0.2477-0.014800.3741-0.06790.09910.2606-0.03910.353919.39350.6217220.3658
450.2050.20250.05810.17230.04710.04640.12750.205-0.0153-0.28970.0897-0.40820.2674-0.03640.07390.4131-0.0748-0.02170.26190.03920.407829.876755.666226.2312
460.0361-0.00940.01610.0552-0.03590.0168-0.03350.079-0.0394-0.172-0.1519-0.0648-0.095-0.0482-0.08410.24380.0056-0.04170.69-0.07910.072621.781461.806215.7253
470.0312-0.0080.02320.083-0.04760.0567-0.444-0.06380.30930.2284-0.1501-0.18050.0677-0.1548-0.0130.33840.0094-0.010.3434-0.05520.335121.76764.8847227.0911
480.0241-0.0042-0.0340.0118-0.0050.0416-0.0342-0.01850.0953-0.17520.00620.0716-0.0462-0.10340.01220.5271-0.0569-0.04820.226-0.05410.476323.321957.2206230.4003
490.0904-0.04720.14180.17730.06750.3994-0.24410.1218-0.0424-0.2-0.613-0.05110.0498-0.0302-0.61340.1874-0.28670.08140.05780.36350.053516.496358.6005219.1436
500.2439-0.0843-0.00720.454-0.06930.20690.0256-0.0973-0.105-0.1567-0.0009-0.0123-0.0793-0.01270.23290.4073-0.0553-0.01790.15950.05930.26578.78150.5003206.1217
510.00250.0172-0.01280.0484-0.0115-0.0030.0552-0.0985-0.105-0.0830.17870.07690.03890.29520.00010.56170.0347-0.04590.34260.00760.48336.369840.4424202.6168
520.08320.00230.01890.02220.00310.02750.16610.16790.0421-0.22710.04750.1688-0.1183-0.17720.07820.4368-0.01050.00680.2154-0.07490.4844-0.087852.1636205.4936
530.01220.00180.0002-0.0074-0.00080.0156-0.3149-0.1277-0.0151-0.10080.16770.14070.17170.0759-0.00010.6644-0.03430.02440.2332-0.04160.53381.871435.3139194.9649
540.0085-0.0008-0.0080.0128-0.01980.02240.06650.00850.09660.1872-0.0240.15910.04220.06690.00010.4047-0.1502-0.03440.32260.07780.5025-7.215936.856203.1248
550.29270.08180.10830.21990.23520.14470.04180.3309-0.0164-0.00860.20340.1475-0.22160.09280.01690.5789-0.0252-0.02920.51830.06770.276129.626467.4029196.1755
560.3047-0.01690.04370.00920.1390.0444-0.06190.06820.1437-0.24660.18080.1657-0.18990.0898-0.00010.43620.0093-0.05030.34170.04130.243735.597267.4669206.8615
570.11850.0150.0779-0.02190.1110.20120.34320.1669-0.04940.1999-0.1224-0.19250.2880.315-0.0170.50250.0584-0.0380.2906-0.07640.321425.763357.5099193.1878
580.0501-0.0113-0.0560.382-0.43740.3798-0.1378-0.0610.140.11410.01360.0935-0.22430.28-0.09370.554-0.0581-0.03460.1135-0.04110.27322.34355.5691195.2664
590.11490.18770.01430.1939-0.01250.0948-0.0846-0.17850.0379-0.0734-0.1295-0.0062-0.14750.1507-0.0420.4252-0.050.05080.31210.07340.28928.699850.2215196.0436
600.0330.00730.0173-0.0111-0.06290.04160.2077-0.010.2657-0.2514-0.10230.1871-0.102-0.2546-00.4095-0.02260.03340.38850.03690.3893-1.34562.1645190.5642
610.21850.0981-0.05170.130.25960.45680.2338-0.1487-0.12260.0114-0.01340.0886-0.14760.18410.050.3970.00680.03520.29530.10930.329714.543258.8399182.5409
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 37 )
2X-RAY DIFFRACTION2chain 'A' and (resid 38 through 158 )
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 226 )
4X-RAY DIFFRACTION4chain 'A' and (resid 227 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 8 )
6X-RAY DIFFRACTION6chain 'B' and (resid 9 through 30 )
7X-RAY DIFFRACTION7chain 'B' and (resid 31 through 41 )
8X-RAY DIFFRACTION8chain 'B' and (resid 42 through 56 )
9X-RAY DIFFRACTION9chain 'B' and (resid 57 through 71 )
10X-RAY DIFFRACTION10chain 'B' and (resid 72 through 77 )
11X-RAY DIFFRACTION11chain 'B' and (resid 78 through 83 )
12X-RAY DIFFRACTION12chain 'B' and (resid 84 through 97 )
13X-RAY DIFFRACTION13chain 'C' and (resid 0 through 21 )
14X-RAY DIFFRACTION14chain 'C' and (resid 22 through 158 )
15X-RAY DIFFRACTION15chain 'C' and (resid 159 through 216 )
16X-RAY DIFFRACTION16chain 'C' and (resid 217 through 270 )
17X-RAY DIFFRACTION17chain 'D' and (resid 1 through 17 )
18X-RAY DIFFRACTION18chain 'D' and (resid 18 through 37 )
19X-RAY DIFFRACTION19chain 'D' and (resid 38 through 52 )
20X-RAY DIFFRACTION20chain 'D' and (resid 53 through 75 )
21X-RAY DIFFRACTION21chain 'D' and (resid 76 through 91 )
22X-RAY DIFFRACTION22chain 'D' and (resid 92 through 103 )
23X-RAY DIFFRACTION23chain 'D' and (resid 104 through 135 )
24X-RAY DIFFRACTION24chain 'D' and (resid 136 through 150 )
25X-RAY DIFFRACTION25chain 'D' and (resid 151 through 165 )
26X-RAY DIFFRACTION26chain 'D' and (resid 166 through 184 )
27X-RAY DIFFRACTION27chain 'D' and (resid 185 through 198 )
28X-RAY DIFFRACTION28chain 'E' and (resid 3 through 73 )
29X-RAY DIFFRACTION29chain 'E' and (resid 74 through 109 )
30X-RAY DIFFRACTION30chain 'E' and (resid 110 through 162 )
31X-RAY DIFFRACTION31chain 'E' and (resid 163 through 242 )
32X-RAY DIFFRACTION32chain 'F' and (resid 1 through 11 )
33X-RAY DIFFRACTION33chain 'F' and (resid 12 through 19 )
34X-RAY DIFFRACTION34chain 'F' and (resid 20 through 30 )
35X-RAY DIFFRACTION35chain 'F' and (resid 31 through 41 )
36X-RAY DIFFRACTION36chain 'F' and (resid 42 through 46 )
37X-RAY DIFFRACTION37chain 'F' and (resid 47 through 51 )
38X-RAY DIFFRACTION38chain 'F' and (resid 52 through 56 )
39X-RAY DIFFRACTION39chain 'F' and (resid 57 through 71 )
40X-RAY DIFFRACTION40chain 'F' and (resid 72 through 77 )
41X-RAY DIFFRACTION41chain 'F' and (resid 78 through 84 )
42X-RAY DIFFRACTION42chain 'F' and (resid 85 through 90 )
43X-RAY DIFFRACTION43chain 'F' and (resid 91 through 99 )
44X-RAY DIFFRACTION44chain 'G' and (resid 2 through 17 )
45X-RAY DIFFRACTION45chain 'G' and (resid 18 through 31 )
46X-RAY DIFFRACTION46chain 'G' and (resid 32 through 42 )
47X-RAY DIFFRACTION47chain 'G' and (resid 43 through 59 )
48X-RAY DIFFRACTION48chain 'G' and (resid 60 through 75 )
49X-RAY DIFFRACTION49chain 'G' and (resid 76 through 91 )
50X-RAY DIFFRACTION50chain 'G' and (resid 92 through 135 )
51X-RAY DIFFRACTION51chain 'G' and (resid 136 through 155 )
52X-RAY DIFFRACTION52chain 'G' and (resid 156 through 175 )
53X-RAY DIFFRACTION53chain 'G' and (resid 176 through 189 )
54X-RAY DIFFRACTION54chain 'G' and (resid 190 through 201 )
55X-RAY DIFFRACTION55chain 'H' and (resid 1 through 25 )
56X-RAY DIFFRACTION56chain 'H' and (resid 26 through 104 )
57X-RAY DIFFRACTION57chain 'H' and (resid 105 through 124 )
58X-RAY DIFFRACTION58chain 'H' and (resid 125 through 173 )
59X-RAY DIFFRACTION59chain 'H' and (resid 174 through 202 )
60X-RAY DIFFRACTION60chain 'H' and (resid 203 through 215 )
61X-RAY DIFFRACTION61chain 'H' and (resid 216 through 245 )

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