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- PDB-5u72: Structure of human MR1-5OH-DCF in complex with human MAIT A-F7 TCR -

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Basic information

Entry
Database: PDB / ID: 5u72
TitleStructure of human MR1-5OH-DCF in complex with human MAIT A-F7 TCR
Components
  • (MAIT T-cell receptor ...) x 2
  • Beta-2-microglobulin
  • Major histocompatibility complex class I-related gene protein
KeywordsIMMUNE SYSTEM / T-cell receptor / immunology / MHC-like molecule
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 / external side of plasma membrane / Golgi 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-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 / : ...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 / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
5-hydroxydiclofenac / 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 / molecular replacement / Resolution: 2.5 Å
AuthorsKeller, A.N. / Rossjohn, J.
Funding support Australia, 2items
OrganizationGrant numberCountry
Australian Research Council (ARC)CE140100011 Australia
National Health and Medical Research Council (NHMRC, Australia)AF50 Australia
CitationJournal: NAT.IMMUNOL. / Year: 2017
Title: T-cell receptor complex
Authors: Keller, A.N. / Rossjohn, J.
History
DepositionDec 10, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 8, 2017Provider: repository / Type: Initial release
Revision 1.1Sep 13, 2017Group: Author supporting evidence / Data collection / Category: diffrn_source / pdbx_audit_support
Item: _diffrn_source.pdbx_synchrotron_site / _pdbx_audit_support.funding_organization
Revision 1.2Nov 22, 2017Group: Refinement description / Category: software
Revision 1.3Jan 17, 2018Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Oct 4, 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 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.6Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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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: MAIT T-cell receptor alpha chain
G: MAIT T-cell receptor beta chain
H: Beta-2-microglobulin
C: Major histocompatibility complex class I-related gene protein
D: MAIT T-cell receptor alpha chain
E: MAIT T-cell receptor beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)187,97214
Polymers187,3138
Non-polymers6606
Water7,873437
1
A: Major histocompatibility complex class I-related gene protein
B: MAIT T-cell receptor alpha chain
G: MAIT T-cell receptor beta chain
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,8677
Polymers93,6564
Non-polymers2103
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9120 Å2
ΔGint-42 kcal/mol
Surface area36400 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
D: MAIT T-cell receptor alpha chain
E: MAIT T-cell receptor beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,1067
Polymers93,6564
Non-polymers4493
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9060 Å2
ΔGint-37 kcal/mol
Surface area36450 Å2
MethodPISA
Unit cell
Length a, b, c (Å)213.090, 69.600, 142.370
Angle α, β, γ (deg.)90.000, 103.720, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A
21chain C
12chain B
22chain D
13chain E
23chain G
14chain F
24chain H

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETVALVALchain AAA0 - 2691 - 270
21METMETVALVALchain CCE0 - 2691 - 270
12GLYGLYPROPROchain BBB1 - 2001 - 200
22GLYGLYPROPROchain DDF1 - 2001 - 200
13ALAALAALAALAchain EEG2 - 2442 - 244
23ALAALAALAALAchain GGC2 - 2442 - 244
14ILEILEARGARGchain FFH1 - 971 - 97
24ILEILEARGARGchain HHD1 - 971 - 97

NCS ensembles :
ID
1
2
3
4

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Components

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Protein , 2 types, 4 molecules ACHF

#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 / Fragment: UNP residues 23-292
Source method: isolated from a genetically manipulated source
Details: Fragment: extracellular domain, residues 23-292 / Source: (gene. exp.) Homo sapiens (human) / Gene: MR1 / Plasmid: pET30 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q95460
#4: Protein Beta-2-microglobulin


Mass: 11748.160 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 / Plasmid: pET30 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P61769

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MAIT T-cell receptor ... , 2 types, 4 molecules BDGE

#2: Protein MAIT T-cell receptor alpha chain


Mass: 22650.072 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRAV/TRAC / Plasmid: pET30 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
#3: Protein MAIT T-cell receptor beta chain


Mass: 27546.562 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRBV/TRBC / Plasmid: pET30 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)

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Non-polymers , 5 types, 443 molecules

#5: Chemical ChemComp-ACT / ACETATE ION


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


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-7ZV / 5-hydroxydiclofenac / 2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid


Mass: 312.148 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C14H11Cl2NO3
#8: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 437 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.74 Å3/Da / Density % sol: 55.07 % / Mosaicity: 0.77 °
Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: BTP, PEG 3350, NaAc

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.953 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 27, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.953 Å / Relative weight: 1
ReflectionResolution: 2.5→36.815 Å / Num. obs: 69625 / % possible obs: 98.9 % / Redundancy: 3.9 % / Biso Wilson estimate: 39.07 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.076 / Rpim(I) all: 0.044 / Rrim(I) all: 0.088 / Net I/σ(I): 12.3 / Num. measured all: 273724 / Scaling rejects: 46
Reflection shellResolution: 2.5→2.56 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.462 / Num. unique all: 4403 / CC1/2: 0.874 / % possible all: 97.8

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
MOSFLMdata reduction
Aimless0.5.9data scaling
PHASERphasing
PHENIX1.9_1692refinement
PDB_EXTRACT3.22data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4L4T

4l4t


Resolution: 2.5→36.815 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.57
RfactorNum. reflection% reflection
Rfree0.2305 3455 4.96 %
Rwork0.1731 --
obs0.176 69597 98.65 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 143.85 Å2 / Biso mean: 45.675 Å2 / Biso min: 18.27 Å2
Refinement stepCycle: final / Resolution: 2.5→36.815 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12750 0 42 437 13229
Biso mean--55.65 38.16 -
Num. residues----1600
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00613158
X-RAY DIFFRACTIONf_angle_d0.97117856
X-RAY DIFFRACTIONf_chiral_restr0.041891
X-RAY DIFFRACTIONf_plane_restr0.0042334
X-RAY DIFFRACTIONf_dihedral_angle_d13.9944703
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A2345X-RAY DIFFRACTION7.724TORSIONAL
12C2345X-RAY DIFFRACTION7.724TORSIONAL
21B1790X-RAY DIFFRACTION7.724TORSIONAL
22D1790X-RAY DIFFRACTION7.724TORSIONAL
31E2224X-RAY DIFFRACTION7.724TORSIONAL
32G2224X-RAY DIFFRACTION7.724TORSIONAL
41F903X-RAY DIFFRACTION7.724TORSIONAL
42H903X-RAY DIFFRACTION7.724TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 25

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.5001-2.53430.35661350.25642567270297
2.5343-2.57050.30081310.23932618274998
2.5705-2.60890.31591490.23612617276698
2.6089-2.64960.30141320.24512570270298
2.6496-2.69310.36251280.2452640276898
2.6931-2.73950.34131260.22912660278698
2.7395-2.78930.32071320.23842639277199
2.7893-2.84290.30791400.22472588272898
2.8429-2.90090.30561420.21682645278799
2.9009-2.9640.31171180.20872646276499
2.964-3.03290.27511520.20872639279199
3.0329-3.10870.28091300.20552616274699
3.1087-3.19270.26051330.20282641277499
3.1927-3.28660.2991470.19522644279199
3.2866-3.39260.23941520.18052627277999
3.3926-3.51380.21721340.17242641277599
3.5138-3.65430.241430.1612662280599
3.6543-3.82050.21761380.15932641277999
3.8205-4.02170.19961290.15242670279999
4.0217-4.27330.17571640.13612651281599
4.2733-4.60270.14651380.11892656279499
4.6027-5.06480.18151390.12512683282299
5.0648-5.79520.19121570.14812673283099
5.7952-7.2920.2231370.16842717285499
7.292-36.81870.17321290.15722791292099
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)
11.6961-0.0146-0.38271.8134-0.71871.4798-0.0206-0.16950.34050.2377-0.00670.2174-0.1129-0.19130.02330.38180.1012-0.05750.4014-0.03730.4173-46.982338.8212191.6751
22.3920.54470.13063.2327-0.33751.111-0.02130.03860.1984-0.1435-0.0086-0.2966-0.17560.08750.0280.29190.0429-0.03020.28270.03540.3429-36.04640.351181.343
31.24550.079-0.05161.67320.17611.7478-0.09290.24930.3725-0.21780.01030.0705-0.3060.08930.010.3047-0.101-0.10870.47780.1450.4546-63.794440.047161.9077
41.4508-0.4605-0.12994.0949-0.47714.10310.0728-0.7009-0.7576-0.03360.11850.20060.6387-0.3426-0.09010.3986-0.0050.01360.18350.00990.2334-20.242112.0019196.3699
52.9877-1.66840.0161.9197-0.78641.34710.0553-0.0907-0.0375-0.09590.19230.045-0.05-0.0756-0.21140.33530.0196-0.08010.1561-0.00410.3341-20.289821.9927193.4681
63.8436-1.27640.67642.714-0.53152.06780.07570.09720.1995-0.0907-0.0261-0.1286-0.11680.0127-0.0360.29190.0347-0.02180.1915-0.02430.2593-17.985620.7495192.4516
71.693-0.1210.42781.82480.26810.98880.1368-0.0905-0.03710.5520.0975-0.2223-0.00230.2686-0.34370.49490.0427-0.03020.1523-0.0570.27426.58157.98216.9499
84.53120.9167-0.85562.8663-0.2295.28620.05940.5779-0.06460.18680.06930.120.2365-0.3465-0.14540.33780.06370.01020.1994-0.03710.29840.72828.7581211.3914
92.0604-1.0897-2.07770.62741.22632.3648-0.6329-0.3552-0.6741.21920.0393-0.51690.8808-0.16350.35460.98290.05170.06920.29320.02260.562.5623-2.6426224.7945
108.00371.19112.38514.73650.74956.17750.4080.3495-0.70160.6123-0.2296-0.26990.99470.29210.00220.56590.03170.02530.2704-0.01550.49367.6965-1.9232212.1162
113.25590.03430.05091.9942-1.75422.71450.0405-0.41790.34690.391-0.11040.077-0.3926-0.36350.07980.42220.1086-0.03670.4237-0.13920.3119-30.637229.8333212.1807
121.76380.6831-2.12733.5456-2.81263.6379-0.0015-0.13810.1588-0.00720.16230.1495-0.0265-0.5895-0.15920.37470.0539-0.08760.4733-0.06170.3176-28.717628.1327209.8648
132.6458-2.68271.88763.6665-3.67157.65530.0189-0.3344-0.1779-0.51010.35350.42861.1391-1.4732-0.4040.3569-0.0647-0.0320.4709-0.02970.2723-22.422315.8123227.5024
144.00760.1731-0.82052.12980.16512.63230.12810.3271-0.14290.1631-0.08240.0631-0.0624-0.2651-0.04750.30630.041-0.00540.1754-0.02350.209-1.123315.5991220.1365
153.914-0.1847-2.06070.2437-0.33062.73580.3055-0.00670.25780.1351-0.0851-0.0643-0.1864-0.1522-0.16370.39780.0058-0.04050.2713-0.09620.3187-6.206222.0597230.6919
161.045-0.9372-0.39090.9682-0.27742.9737-0.3560.02580.8782-0.6505-0.16690.7278-0.502-0.63390.40680.34160.1174-0.11080.50940.04530.9141-66.784249.4032175.8222
174.1981-0.94791.89340.4113-0.95712.253-0.5153-0.34641.02420.0372-0.03140.5052-0.7002-0.4680.45710.44720.1675-0.10120.6448-0.17260.7741-64.116651.23182.8449
182.5893-0.3140.29790.0467-0.07370.3452-0.0038-0.5965-0.22560.4373-0.35570.9549-0.3992-0.55850.43070.56180.24280.07331.1267-0.11641.1316-73.54351.4563188.751
194.68520.5423-1.43921.2432-0.17580.7931-0.15710.1183-0.3613-0.0348-0.0009-0.2533-0.3312-0.20530.18720.45750.0513-0.10450.4638-0.02510.4926-51.213145.9519182.0355
202.2202-1.87621.56031.5585-1.2942.5757-0.5166-0.9465-0.22030.57910.2550.6971-0.1972-0.60590.23130.36270.1737-0.03880.5932-0.09070.6394-67.126246.1143182.9966
210.0163-0.0856-0.1840.4370.97672.17240.67970.3461-0.815-0.38050.20020.0881-0.4357-1.3163-0.85580.48140.1372-0.11481.22280.28461.3774-82.9953.2182177.1502
221.62791.229-0.50592.5101-1.09530.6694-0.3081-0.31191.1754-0.09920.0330.6615-0.6528-0.6150.24070.67270.1766-0.21890.5579-0.10941.1342-67.055758.4173179.9557
231.6413-0.1238-0.17193.0478-0.08852.13510.0384-0.3360.04680.2424-0.2219-0.2917-0.15060.04520.15750.23780.0070.00480.3730.04090.2898.687425.4236255.0706
241.8629-0.42370.10362.59081.24361.7561-0.023-0.1164-0.1098-0.1792-0.21250.01820.0179-0.190.22350.26750.01970.04040.33220.03270.20570.837618.4123244.6836
253.0852-0.7018-0.71722.0279-0.37852.36480.29630.02490.1253-0.1253-0.1752-0.4618-0.25040.3241-0.06690.3585-0.06610.00820.21270.03380.356925.641937.8066227.7572
263.235-0.2349-0.55853.27081.13223.3705-0.02310.3065-0.1297-0.20150.17750.02150.1787-0.0282-0.07440.3525-0.00190.06660.24430.04920.382722.610534.2432224.9752
272.15850.7485-0.98353.68110.42324.2111-0.1330.097-0.09030.2650.1532-0.3680.40930.2520.03370.27620.03370.01370.22990.01620.363724.761130.751226.8929
284.5647-3.67240.29386.75990.41970.42940.20870.8681-0.255-0.5041-0.3656-0.38810.276-0.40310.14370.3475-0.05690.05570.21260.00880.258922.971536.3315216.4939
292.2965-0.169-0.67581.4940.12721.8119-0.07410.08860.0826-0.07940.09510.151-0.0412-0.3268-0.01990.23980.0237-0.00380.3852-0.07750.2702-24.374425.7784257.2194
306.26622.0657-2.5374.1096-1.20295.24550.26090.5440.10490.0632-0.00310.4820.1755-0.5127-0.23380.2621-0.0042-0.01460.4716-0.08470.2642-25.732322.3905249.0281
313.00050.6861-0.80261.0571-1.2571.9161-0.27570.01890.0305-0.15630.19790.30950.2889-0.40880.03970.352-0.01360.01050.5257-0.07620.3013-30.192820.2978259.7798
324.20420.2357-2.14320.9277-0.51121.7882-0.0095-0.14270.06760.10880.17610.27420.0989-0.2292-0.12630.28880.0156-0.03080.5257-0.04730.3025-39.885223.7161270.3307
337.64271.30751.90065.9652.61955.859-0.16571.04140.8532-0.30230.3563-0.5063-1.50820.0224-0.33610.4787-0.03980.02360.55370.07520.6393-49.012330.2782273.4842
344.29512.5281.10534.131.05425.4143-00.29090.0617-0.13390.02440.08440.2824-0.4184-0.08350.32820.03180.05770.44960.0220.3851-46.860619.4908274.5438
353.28471.93260.00384.02161.91814.5965-0.2939-0.17571.22830.0882-0.10580.6584-0.1252-0.99760.39850.39360.12250.08570.76210.03370.7812-57.494830.2011279.6763
363.63780.0654-1.35571.49070.3553.335-0.0663-0.4301-0.01330.23670.0058-0.06180.00720.45780.0820.30930.0449-0.04370.4442-0.03240.2241-10.429524.1103276.0098
372.5399-0.489-1.5020.94240.46783.34740.0654-0.27670.09950.09570.07590.0548-0.1570.1115-0.21740.29060.0010.02320.2973-0.01030.2987-17.979624.2376277.5385
383.8316-0.07141.29752.12740.27383.28490.1723-0.1139-0.71120.08910.26720.17670.4006-0.4862-0.37820.3472-0.05180.0280.38910.06840.3977-42.819518.1068283.1847
391.7062-0.8263-1.75912.6299-0.42472.59840.4013-0.875-0.8020.64670.41440.02940.5056-0.1606-0.11250.5494-0.0545-0.06810.59520.36630.4835-34.210115.2733293.8095
402.0411-0.7993-0.09611.9642-0.00561.73850.143-0.24290.14080.0925-0.3706-0.2707-0.37260.36850.27440.2827-0.0551-0.04060.2680.07120.368130.971929.5593239.2207
412.88941.3753-0.22131.7164-0.25331.429-0.1653-0.54250.12110.3255-0.0104-0.2965-0.29960.18790.20830.35210.02-0.09840.40140.05040.349629.986927.2337246.5338
423.70160.7250.23272.2403-0.01371.926-0.2779-1.11890.74711.4790.1814-0.8707-0.03010.452-0.00170.6615-0.0206-0.22690.57420.00090.61136.780833.3286252.589
432.52291.39550.12273.78791.2941.3395-0.2194-0.0946-0.1777-0.12770.4220.03720.1933-0.1438-0.10620.3866-0.00590.02820.34680.10620.287216.42522.9269245.6569
445.12791.4830.81052.41360.04121.7768-0.1743-0.49650.11140.14570.0451-0.5282-0.52180.31730.23220.4388-0.1085-0.150.48130.06860.571234.475334.1353244.3554
452.23381.3856-0.77765.05870.00810.64270.1628-0.5241-0.26630.7164-0.4829-1.3368-0.27710.40210.26530.2696-0.0315-0.07990.40640.18160.629836.177323.0298244.1924
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 83 )A0 - 83
2X-RAY DIFFRACTION2chain 'A' and (resid 84 through 171 )A84 - 171
3X-RAY DIFFRACTION3chain 'A' and (resid 172 through 269 )A172 - 269
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 13 )B1 - 13
5X-RAY DIFFRACTION5chain 'B' and (resid 14 through 52 )B14 - 52
6X-RAY DIFFRACTION6chain 'B' and (resid 53 through 108 )B53 - 108
7X-RAY DIFFRACTION7chain 'B' and (resid 109 through 135 )B109 - 135
8X-RAY DIFFRACTION8chain 'B' and (resid 136 through 175 )B136 - 175
9X-RAY DIFFRACTION9chain 'B' and (resid 176 through 185 )B176 - 185
10X-RAY DIFFRACTION10chain 'B' and (resid 186 through 200 )B186 - 200
11X-RAY DIFFRACTION11chain 'G' and (resid 2 through 73 )G2 - 73
12X-RAY DIFFRACTION12chain 'G' and (resid 74 through 109 )G74 - 109
13X-RAY DIFFRACTION13chain 'G' and (resid 110 through 124 )G110 - 124
14X-RAY DIFFRACTION14chain 'G' and (resid 125 through 202 )G125 - 202
15X-RAY DIFFRACTION15chain 'G' and (resid 203 through 244 )G203 - 244
16X-RAY DIFFRACTION16chain 'H' and (resid 1 through 19 )H1 - 19
17X-RAY DIFFRACTION17chain 'H' and (resid 20 through 41 )H20 - 41
18X-RAY DIFFRACTION18chain 'H' and (resid 42 through 51 )H42 - 51
19X-RAY DIFFRACTION19chain 'H' and (resid 52 through 61 )H52 - 61
20X-RAY DIFFRACTION20chain 'H' and (resid 62 through 71 )H62 - 71
21X-RAY DIFFRACTION21chain 'H' and (resid 72 through 77 )H72 - 77
22X-RAY DIFFRACTION22chain 'H' and (resid 78 through 97 )H78 - 97
23X-RAY DIFFRACTION23chain 'C' and (resid 0 through 84 )C0 - 84
24X-RAY DIFFRACTION24chain 'C' and (resid 85 through 171 )C85 - 171
25X-RAY DIFFRACTION25chain 'C' and (resid 172 through 195 )C172 - 195
26X-RAY DIFFRACTION26chain 'C' and (resid 196 through 216 )C196 - 216
27X-RAY DIFFRACTION27chain 'C' and (resid 217 through 245 )C217 - 245
28X-RAY DIFFRACTION28chain 'C' and (resid 246 through 269 )C246 - 269
29X-RAY DIFFRACTION29chain 'D' and (resid 1 through 52 )D1 - 52
30X-RAY DIFFRACTION30chain 'D' and (resid 53 through 75 )D53 - 75
31X-RAY DIFFRACTION31chain 'D' and (resid 76 through 91 )D76 - 91
32X-RAY DIFFRACTION32chain 'D' and (resid 92 through 135 )D92 - 135
33X-RAY DIFFRACTION33chain 'D' and (resid 136 through 150 )D136 - 150
34X-RAY DIFFRACTION34chain 'D' and (resid 151 through 175 )D151 - 175
35X-RAY DIFFRACTION35chain 'D' and (resid 176 through 200 )D176 - 200
36X-RAY DIFFRACTION36chain 'E' and (resid 2 through 94 )E2 - 94
37X-RAY DIFFRACTION37chain 'E' and (resid 95 through 124 )E95 - 124
38X-RAY DIFFRACTION38chain 'E' and (resid 125 through 203 )E125 - 203
39X-RAY DIFFRACTION39chain 'E' and (resid 204 through 244 )E204 - 244
40X-RAY DIFFRACTION40chain 'F' and (resid 1 through 19 )F1 - 19
41X-RAY DIFFRACTION41chain 'F' and (resid 20 through 41 )F20 - 41
42X-RAY DIFFRACTION42chain 'F' and (resid 42 through 51 )F42 - 51
43X-RAY DIFFRACTION43chain 'F' and (resid 52 through 61 )F52 - 61
44X-RAY DIFFRACTION44chain 'F' and (resid 62 through 77 )F62 - 77
45X-RAY DIFFRACTION45chain 'F' and (resid 78 through 97 )F78 - 97

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