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- PDB-9btx: Structure of human MAIT A-F7 TCR in complex with human MR1-3,4-di... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 9btx
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-3,4-dihydroxybenzaldehyde
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 / Protocatechuic aldehyde / 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: 2.05 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)189,38825
Polymers188,1008
Non-polymers1,28817
Water14,970831
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)94,81614
Polymers94,0504
Non-polymers76610
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10550 Å2
ΔGint-59 kcal/mol
Surface area36210 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)94,57211
Polymers94,0504
Non-polymers5227
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9700 Å2
ΔGint-52 kcal/mol
Surface area35170 Å2
MethodPISA
Unit cell
Length a, b, c (Å)217.129, 70.405, 143.573
Angle α, β, γ (deg.)90.00, 104.61, 90.00
Int Tables number5
Space group name H-MC121
Components on special symmetry positions
IDModelComponents
11A-539-

HOH

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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, 848 molecules

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


Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-H6N / Protocatechuic aldehyde


Mass: 138.121 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C7H6O3 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H3O2
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 831 / 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: 2.82 Å3/Da / Density % sol: 56.43 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / Details: PEG3350, 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: 0.9536 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 2, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9536 Å / Relative weight: 1
ReflectionResolution: 2.05→36.19 Å / Num. obs: 427544 / % possible obs: 97.48 % / Redundancy: 3.3 % / CC1/2: 0.998 / CC star: 1 / Rmerge(I) obs: 0.05743 / Net I/σ(I): 11.71
Reflection shellResolution: 2.05→2.123 Å / Num. unique obs: 40598 / CC1/2: 0.772 / CC star: 0.933

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
XDSdata reduction
XDSdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.05→36.19 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 26.93 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2177 3275 1.34 %
Rwork0.1854 --
obs0.1858 244108 94.57 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.05→36.19 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12579 0 84 833 13496
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00313325
X-RAY DIFFRACTIONf_angle_d0.58618202
X-RAY DIFFRACTIONf_dihedral_angle_d20.154798
X-RAY DIFFRACTIONf_chiral_restr0.0431956
X-RAY DIFFRACTIONf_plane_restr0.0042376
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.05-2.080.381380.361510234X-RAY DIFFRACTION92
2.08-2.110.38621350.33649895X-RAY DIFFRACTION90
2.11-2.150.34151460.320210386X-RAY DIFFRACTION94
2.15-2.180.35441400.306310453X-RAY DIFFRACTION95
2.18-2.220.34681400.291910305X-RAY DIFFRACTION93
2.22-2.270.31961470.281210514X-RAY DIFFRACTION95
2.27-2.310.26671460.27310577X-RAY DIFFRACTION96
2.31-2.360.33561430.270610650X-RAY DIFFRACTION96
2.36-2.420.28351440.250310556X-RAY DIFFRACTION96
2.42-2.480.3261420.245710611X-RAY DIFFRACTION96
2.48-2.550.33381490.237210630X-RAY DIFFRACTION96
2.55-2.620.27561450.231910651X-RAY DIFFRACTION96
2.62-2.710.26151390.220110607X-RAY DIFFRACTION96
2.71-2.80.2771390.224910543X-RAY DIFFRACTION95
2.8-2.910.22371450.20910397X-RAY DIFFRACTION94
2.91-3.050.23691360.200610039X-RAY DIFFRACTION91
3.05-3.210.25321380.190810428X-RAY DIFFRACTION94
3.21-3.410.21721370.174710515X-RAY DIFFRACTION95
3.41-3.670.21771480.15710745X-RAY DIFFRACTION97
3.67-4.040.16541470.151810691X-RAY DIFFRACTION97
4.04-4.620.15761450.12610625X-RAY DIFFRACTION96
4.63-5.820.15481380.1410267X-RAY DIFFRACTION92
5.82-36.190.16971480.165710514X-RAY DIFFRACTION95
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)
11.27260.1057-0.47340.94960.95941.46110.08840.14910.1451-0.23310.0721-0.09590.07230.2797-00.2911-0.0341-0.01450.3915-0.01210.425349.234777.7205224.352
21.0585-0.0613-0.2041.17630.72290.52190.0672-0.08780.21410.01690.00310.20010.03990.010300.3519-0.0047-0.00970.35050.01610.47736.901280.8445235.1249
30.4419-0.36620.27670.5596-0.40580.5778-0.0971-0.09440.08960.180.1665-0.12930.11010.1349-00.36710.1193-0.07430.6172-0.1570.483762.950374.511247.1907
40.26320.0129-0.24140.3278-0.33890.4326-0.0684-0.45950.16570.08840.07550.1051-0.22710.05080.00070.48750.145-0.09930.7779-0.25690.555568.752779.9348260.2247
50.0086-0.0128-0.02810.05010.05390.04920.20670.01750.37780.36450.58910.2089-0.2654-0.079800.6273-0.0576-0.01670.6651-0.04441.100752.29297.1882236.0896
60.01990.0374-0.03440.039-0.04360.0333-0.2979-0.1362-0.21380.61880.093-0.1841-0.04850.33450.00010.4488-0.0076-0.13020.7487-0.16910.833968.715788.5203240.6182
70.00670.02650.04340.02880.0490.5421-0.5157-0.269-0.10210.4645-0.0547-0.26610.28880.5237-0.01260.41250.0134-0.21080.9694-0.07730.920681.853380.1838241.2841
80.01520.0787-0.00810.1998-0.11040.06850.12210.09770.3098-0.29030.162-0.133-0.42650.58650.06470.3315-0.0516-0.07510.7916-0.13640.718269.184185.5907236.1416
90.0433-0.0286-0.14920.02660.10290.56710.30380.18440.1231-0.0262-0.0989-0.151-0.5516-0.16820.05360.3906-0.16920.01110.54580.03660.808264.161393.213229.7136
100.0498-0.0011-0.03730.0374-0.06350.07440.10630.39810.2758-0.6033-0.1867-0.23870.0852-0.109300.5654-0.09970.01351.0705-0.06660.914675.269389.5854227.1085
110.04280.0278-0.0361-0.0089-0.017-0.01720.35440.18130.08490.0063-0.1577-0.1025-0.17240.36380.00010.3987-0.00250.01530.4531-0.04750.528654.003984.1336233.6611
120.07140.1598-0.09080.1585-0.13110.0757-0.21140.2850.3751-0.03820.1636-0.15920.07080.1882-00.3189-0.07650.03980.6821-0.12350.6269.731184.3327232.4827
130.93110.1050.12421.4133-0.17281.13380.2216-0.03860.07420.03910.41010.0665-0.1946-0.07550.26750.4327-0.0714-0.23681.5879-0.24341.241786.191390.4882237.9571
140.04220.0410.08770.05630.06270.14840.20420.02420.0859-0.0298-0.0103-0.81470.09260.57490.17040.4404-0.1691-0.04830.69940.05961.266965.937298.3938232.5127
150.02650.0322-0.00670.0689-0.0037-0.0067-0.4463-0.0703-0.17830.4937-0.03540.27280.26670.1695-0.00260.601-0.2323-0.15660.9577-0.1370.906972.74595.1615239.7624
160.90720.2066-0.0681.8976-0.02161.61750.03080.1667-0.04190.0454-0.17610.0984-0.08130.01300.355-0.02740.00970.4842-0.06020.352-4.172759.5263164.835
170.6192-0.2723-0.19730.25230.04220.9392-0.05360.0875-0.04370.0368-0.02520.1495-0.18110.0262-00.3765-0.04630.02910.2639-0.01830.3838-12.501468.678184.6777
181.13480.5051-0.13640.26260.44961.3688-0.05990.11030.08460.07350.04-0.04430.00560.1743-0.00120.3917-0.1019-0.00640.60750.1560.340829.762762.3028159.1924
190.6221-0.05610.49750.00880.08190.27170.0317-0.6240.1273-0.08850.1923-0.54090.00850.31210.00010.6914-0.03940.05471.01660.03430.776252.936561.4494139.3621
200.06120.0873-0.03380.0565-0.03920.0035-0.44560.04840.41620.11490.4222-1.0236-0.15220.67510.00040.7793-0.10470.03141.12110.03360.968360.599467.9002136.9062
211.3944-0.7541-0.18460.3945-0.27811.0552-0.07320.4610.1394-0.0975-0.15040.0867-0.0779-0.0739-0.0170.4612-0.1612-0.03390.76410.11710.316613.565662.5906139.7617
220.1096-0.0390.09390.155-0.0740.0566-0.0388-0.152-0.12530.229-0.2023-0.04-0.4587-0.02420.00010.4706-0.09590.06560.70830.04180.452114.179755.8756153.0495
230.4646-0.23430.26290.1716-0.22740.40640.57060.05-0.0777-0.13260.57470.4503-0.1278-0.45181.66650.4879-0.3870.41191.10910.5762-0.515428.146966.9688125.3242
242.63881.04021.81580.79010.52742.17890.5315-0.0219-0.7251-0.25560.09190.04280.5338-0.01221.79410.6093-0.0652-0.01830.70230.09220.476546.234156.5233132.6529
250.4809-0.1002-0.27561.3315-0.81161.35290.44280.693-0.97110.07580.35420.33030.3488-0.13520.33270.8431-0.187-0.26520.9125-0.09660.697136.271353.0677124.0457
261.4684-0.208-1.0991.2172-0.48941.32990.74140.4271-0.0204-0.75290.2559-0.3388-0.01210.01130.52630.9224-0.2092-0.19310.8756-0.14310.434437.434855.5338119.7889
270.0219-0.0436-0.00420.01290.0079-0.00550.21080.1959-0.36130.0120.0169-0.00180.2820.4182-00.46520.0382-0.02870.4582-0.1850.6039-20.401249.1721171.2972
280.02060.02860.01520.01740.01730.0016-0.24980.2864-0.13210.06120.441-0.3017-0.54280.1417-0.00020.4212-0.0318-0.04670.3546-0.01970.4363-27.792465.9718176.9648
290.0061-0.010.01710.0089-0.02290.0185-0.181-0.00690.3236-0.549-0.18420.3514-0.55470.2264-0.00010.69980.0976-0.12070.4072-0.05460.7785-32.888579.9225178.6446
300.05820.0045-0.00420.03940.0655-0.0566-0.15660.58620.0134-0.053-0.08310.0693-0.28080.062600.45780.0028-0.03520.3892-0.04820.4886-26.27968.8907172.9261
310.1010.14480.02810.140.00260.1052-0.22880.3964-0.0466-0.12520.09120.0317-0.16190.03300.53560.0155-0.07840.6576-0.12510.5392-27.420560.9823165.549
320.035-0.0140.0440.0360.05230.05-0.14610.39030.1327-1.270.00450.3102-0.09330.1071-00.79270.0148-0.14620.8980.05360.8007-32.876770.6536163.431
330.00330.0125-0.00160.018-0.03120.01530.15280.06570.08730.02430.0718-0.07010.03290.17260.00010.6293-0.0211-0.00480.6783-0.08260.4972-15.615864.6246166.2426
340.33370.33940.01330.23480.01620.2093-0.2665-0.1046-0.0395-0.35410.45070.0829-0.1560.0793-00.4566-0.0349-0.01910.508-0.05170.4313-21.468266.2699170.67
350.00720.00510.01560.03530.01410.0070.0463-0.03130.19640.1629-0.56690.09370.0859-0.22130.00010.7940.2182-0.08530.8654-0.08121.1179-43.075474.3656174.6866
360.0328-0.05340.00920.02360.0291-0.031-0.08550.6083-0.1273-0.8835-0.04550.2052-0.2129-0.1388-0.00020.41-0.0241-0.09230.5261-0.10520.6022-32.016257.3614167.8096
370.04940.0551-0.08930.0947-0.12080.1030.0068-0.25890.16280.3682-0.13120.4389-0.3418-0.23820.00010.51350.02990.01360.622-0.1170.6087-36.194166.6273177.9135
380.0568-0.0916-0.06220.6982-0.19910.21310.04910.2299-0.02510.09650.0731-0.14330.16360.0892-0.00010.3739-0.064-0.00550.31780.00860.409420.126650.6465220.5652
390.5136-0.0931-0.19610.45410.25730.3096-0.06690.00470.1160.0620.27980.0260.08190.07230.00790.3578-0.0576-0.03030.23540.02840.375124.536360.4784222.5001
400.25270.37620.09850.73230.20640.4067-0.0325-0.08820.11330.08070.04610.09290.0346-0.189-00.4089-0.04930.01440.3420.01910.404618.160858.8842225.7662
410.08770.54540.23460.591-0.00340.73590.2225-0.5101-0.25290.1187-0.1409-0.07310.0408-0.1132-0.00180.3684-0.04820.02060.3394-0.02030.369212.483952.6468214.6335
421.70590.2741-0.18921.0352-0.66591.4075-0.0228-0.0875-0.1455-0.1705-0.0571-0.00090.15320.0221-00.3992-0.03740.0150.22210.02760.36370.52244.6725198.9261
430.0144-0.05620.01660.1146-0.07240.04490.2238-0.0149-0.4325-0.4234-0.1685-0.02780.54070.0039-0.00010.465-0.05820.05950.40.09050.4911-5.080535.8678203.7067
441.03230.26730.47160.45660.48890.6379-0.13080.34660.2754-0.0460.01380.095-0.07160.111600.3794-0.1074-0.01850.42010.07060.36630.254166.5556203.0186
450.36240.0929-0.04560.3560.38450.2596-0.26970.40690.0807-0.11670.4203-0.2090.00870.51320.02240.4734-0.138-0.0490.59750.08170.449638.955671.087205.3297
460.73070.0568-0.06060.58050.12690.0418-0.18050.1190.0750.02460.2501-0.10350.00610.465400.4037-0.0666-0.02740.47680.03120.410131.485666.8074206.9117
470.0116-0.07490.00880.09460.11260.050.0472-0.0474-0.17640.19080.00390.09220.38440.7868-0.00010.4182-0.00310.00080.55680.01620.413625.151153.5527188.3488
480.1053-0.1030.12430.0412-0.11390.10850.2768-0.20130.0856-0.2623-0.07710.222-0.1492-0.02290.00020.4157-0.04290.00410.3160.02430.396-7.771950.1763195.21
490.1503-0.18070.13810.3642-0.34740.46630.2251-0.44580.04880.0412-0.20790.0579-0.18590.1898-00.3841-0.08250.020.32520.01150.34676.970356.0216193.9649
500.55220.4516-0.37130.3837-0.14660.39350.1723-0.3592-0.0262-0.1142-0.1518-0.2522-0.08890.32950.00010.4676-0.0123-0.00020.41280.01540.381910.410952.7468196.8748
510.09380.11630.00020.15750.1710.0980.2387-0.1345-0.1934-0.0533-0.21140.0653-0.14960.18810.00010.4022-0.06580.04320.23510.05180.3497-2.277455.0891197.6841
520.0691-0.0364-0.15520.12230.0560.33630.1409-0.13260.334-0.31390.10090.1363-0.1350.12170.03170.4857-0.05660.03170.25060.04040.4291-2.896862.1869190.2334
530.1592-0.14370.01470.1443-0.13930.10720.1164-0.3497-0.02270.1269-0.0131-0.19170.14970.9685-0.00010.459-0.07-0.03590.54460.08190.431223.474758.457180.1666
540.0221-0.0071-0.06460.17290.17940.1541-0.11630.24460.0598-0.2777-0.07640.0581-0.2329-0.37550.00010.4751-0.0798-0.04630.48360.00530.4207-2.675159.26186.7567
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 84 )
2X-RAY DIFFRACTION2chain 'A' and (resid 85 through 158 )
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 237 )
4X-RAY DIFFRACTION4chain 'A' and (resid 238 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 0 through 5 )
6X-RAY DIFFRACTION6chain 'B' and (resid 6 through 11 )
7X-RAY DIFFRACTION7chain 'B' and (resid 12 through 19 )
8X-RAY DIFFRACTION8chain 'B' and (resid 20 through 30 )
9X-RAY DIFFRACTION9chain 'B' and (resid 31 through 41 )
10X-RAY DIFFRACTION10chain 'B' and (resid 42 through 51 )
11X-RAY DIFFRACTION11chain 'B' and (resid 52 through 61 )
12X-RAY DIFFRACTION12chain 'B' and (resid 62 through 71 )
13X-RAY DIFFRACTION13chain 'B' and (resid 72 through 77 )
14X-RAY DIFFRACTION14chain 'B' and (resid 78 through 90 )
15X-RAY DIFFRACTION15chain 'B' and (resid 91 through 96 )
16X-RAY DIFFRACTION16chain 'C' and (resid 1 through 133 )
17X-RAY DIFFRACTION17chain 'C' and (resid 134 through 270 )
18X-RAY DIFFRACTION18chain 'D' and (resid 1 through 116 )
19X-RAY DIFFRACTION19chain 'D' and (resid 117 through 174 )
20X-RAY DIFFRACTION20chain 'D' and (resid 175 through 198 )
21X-RAY DIFFRACTION21chain 'E' and (resid 3 through 94 )
22X-RAY DIFFRACTION22chain 'E' and (resid 95 through 109 )
23X-RAY DIFFRACTION23chain 'E' and (resid 110 through 124 )
24X-RAY DIFFRACTION24chain 'E' and (resid 125 through 203 )
25X-RAY DIFFRACTION25chain 'E' and (resid 204 through 225 )
26X-RAY DIFFRACTION26chain 'E' and (resid 226 through 242 )
27X-RAY DIFFRACTION27chain 'F' and (resid 0 through 5 )
28X-RAY DIFFRACTION28chain 'F' and (resid 6 through 11 )
29X-RAY DIFFRACTION29chain 'F' and (resid 12 through 19 )
30X-RAY DIFFRACTION30chain 'F' and (resid 20 through 30 )
31X-RAY DIFFRACTION31chain 'F' and (resid 31 through 41 )
32X-RAY DIFFRACTION32chain 'F' and (resid 42 through 51 )
33X-RAY DIFFRACTION33chain 'F' and (resid 52 through 56 )
34X-RAY DIFFRACTION34chain 'F' and (resid 57 through 71 )
35X-RAY DIFFRACTION35chain 'F' and (resid 72 through 77 )
36X-RAY DIFFRACTION36chain 'F' and (resid 78 through 90 )
37X-RAY DIFFRACTION37chain 'F' and (resid 91 through 99 )
38X-RAY DIFFRACTION38chain 'G' and (resid 1 through 17 )
39X-RAY DIFFRACTION39chain 'G' and (resid 18 through 52 )
40X-RAY DIFFRACTION40chain 'G' and (resid 53 through 91 )
41X-RAY DIFFRACTION41chain 'G' and (resid 92 through 120 )
42X-RAY DIFFRACTION42chain 'G' and (resid 121 through 185 )
43X-RAY DIFFRACTION43chain 'G' and (resid 186 through 200 )
44X-RAY DIFFRACTION44chain 'H' and (resid 1 through 49 )
45X-RAY DIFFRACTION45chain 'H' and (resid 50 through 73 )
46X-RAY DIFFRACTION46chain 'H' and (resid 74 through 109 )
47X-RAY DIFFRACTION47chain 'H' and (resid 110 through 124 )
48X-RAY DIFFRACTION48chain 'H' and (resid 125 through 140 )
49X-RAY DIFFRACTION49chain 'H' and (resid 141 through 162 )
50X-RAY DIFFRACTION50chain 'H' and (resid 163 through 188 )
51X-RAY DIFFRACTION51chain 'H' and (resid 189 through 202 )
52X-RAY DIFFRACTION52chain 'H' and (resid 203 through 215 )
53X-RAY DIFFRACTION53chain 'H' and (resid 216 through 233 )
54X-RAY DIFFRACTION54chain 'H' and (resid 234 through 245 )

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