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- PDB-5u16: Structure of human MR1-2-OH-1-NA in complex with human MAIT A-F7 TCR -

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Basic information

Entry
Database: PDB / ID: 5u16
TitleStructure of human MR1-2-OH-1-NA 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
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-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
2-hydroxynaphthalene-1-carbaldehyde / 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 Å
AuthorsKeller, A.N. / Birkinshaw, R.W. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC)CE140100011 Australia
CitationJournal: Nat. Immunol. / Year: 2017
Title: Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells.
Authors: Keller, A.N. / Eckle, S.B. / Xu, W. / Liu, L. / Hughes, V.A. / Mak, J.Y. / Meehan, B.S. / Pediongco, T. / Birkinshaw, R.W. / Chen, Z. / Wang, H. / D'Souza, C. / Kjer-Nielsen, L. / Gherardin, ...Authors: Keller, A.N. / Eckle, S.B. / Xu, W. / Liu, L. / Hughes, V.A. / Mak, J.Y. / Meehan, B.S. / Pediongco, T. / Birkinshaw, R.W. / Chen, Z. / Wang, H. / D'Souza, C. / Kjer-Nielsen, L. / Gherardin, N.A. / Godfrey, D.I. / Kostenko, L. / Corbett, A.J. / Purcell, A.W. / Fairlie, D.P. / McCluskey, J. / Rossjohn, J.
History
DepositionNov 27, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 15, 2017Provider: repository / Type: Initial release
Revision 1.1Apr 18, 2018Group: Data collection / Database references / Category: citation / citation_author / diffrn_source
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _diffrn_source.pdbx_synchrotron_site
Revision 1.2Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _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 1.4Oct 16, 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: Beta-2-microglobulin
C: Major histocompatibility complex class I-related gene protein
D: Beta-2-microglobulin
E: MAIT T-cell receptor alpha chain
F: MAIT T-cell receptor beta chain
G: MAIT T-cell receptor alpha chain
H: MAIT T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)188,29321
Polymers187,3138
Non-polymers98013
Water21,9241217
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: MAIT T-cell receptor alpha chain
H: MAIT T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,10710
Polymers93,6564
Non-polymers4506
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10070 Å2
ΔGint-74 kcal/mol
Surface area37050 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
D: Beta-2-microglobulin
E: MAIT T-cell receptor alpha chain
F: MAIT T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,18611
Polymers93,6564
Non-polymers5307
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9430 Å2
ΔGint-72 kcal/mol
Surface area36070 Å2
MethodPISA
Unit cell
Length a, b, c (Å)216.440, 69.850, 143.120
Angle α, β, γ (deg.)90.000, 104.350, 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
21ARGARGVALVALchain CCC1 - 2692 - 270
12ILEILEASPASPchain BBB1 - 961 - 96
22ILEILEMETMETchain DDD1 - 991 - 99
13GLYGLYPROPROchain EEE1 - 1981 - 198
23GLYGLYPROPROchain GGG1 - 2001 - 200
14GLYGLYGLYGLYchain FFF3 - 2423 - 242
24ASNASNARGARGchain HHH1 - 2431 - 243

NCS ensembles :
ID
1
2
3
4

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Components

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Protein , 2 types, 4 molecules ACBD

#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: Residue K43 is covalently bound to the compound 2-hydroxy-1-napthaldehyde through a Schiff-base bond.
Source: (gene. exp.) Homo sapiens (human) / Gene: MR1 / Plasmid: pET30 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q95460
#2: 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 EGFH

#3: 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)
#4: 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, 1230 molecules

#5: Chemical ChemComp-7WO / 2-hydroxynaphthalene-1-carbaldehyde


Mass: 172.180 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C11H8O2
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1217 / 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: 2.8 Å3/Da / Density % sol: 56.04 %
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: Mar 22, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.953 Å / Relative weight: 1
ReflectionResolution: 2→69.327 Å / Num. obs: 139855 / % possible obs: 99.8 % / Redundancy: 3.7 % / Net I/σ(I): 1.3
Reflection shellResolution: 2→2.03 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.878 / Mean I/σ(I) obs: 1.3 / CC1/2: 0.66 / % possible all: 99.9

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
PHENIX1.9_1692refinement
PDB_EXTRACT3.2data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4L4T

4l4t


Resolution: 2→69.327 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.18
RfactorNum. reflection% reflection
Rfree0.2191 6975 4.99 %
Rwork0.173 --
obs0.1754 139754 99.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 105.87 Å2 / Biso mean: 34.3862 Å2 / Biso min: 10.71 Å2
Refinement stepCycle: final / Resolution: 2→69.327 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12776 0 60 1217 14053
Biso mean--33.39 36.79 -
Num. residues----1593
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0113217
X-RAY DIFFRACTIONf_angle_d1.22117927
X-RAY DIFFRACTIONf_chiral_restr0.0561892
X-RAY DIFFRACTIONf_plane_restr0.0072348
X-RAY DIFFRACTIONf_dihedral_angle_d13.9284772
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A2399X-RAY DIFFRACTION8.863TORSIONAL
12C2399X-RAY DIFFRACTION8.863TORSIONAL
21B922X-RAY DIFFRACTION8.863TORSIONAL
22D922X-RAY DIFFRACTION8.863TORSIONAL
31E1604X-RAY DIFFRACTION8.863TORSIONAL
32G1604X-RAY DIFFRACTION8.863TORSIONAL
41F2181X-RAY DIFFRACTION8.863TORSIONAL
42H2181X-RAY DIFFRACTION8.863TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2-2.02270.31552460.282143464592100
2.0227-2.04650.31052390.282544104649100
2.0465-2.07150.31422220.257544094631100
2.0715-2.09770.28962190.247243954614100
2.0977-2.12530.29852370.232343844621100
2.1253-2.15440.29112000.231644524652100
2.1544-2.18520.24052460.21544724718100
2.1852-2.21780.2692200.20343324552100
2.2178-2.25250.24532410.201944374678100
2.2525-2.28940.26592440.20543474591100
2.2894-2.32890.25032410.207544764717100
2.3289-2.37130.2632290.201243774606100
2.3713-2.41690.28022360.197644234659100
2.4169-2.46620.24522120.192544404652100
2.4662-2.51980.22722280.186843974625100
2.5198-2.57840.23632450.178944184663100
2.5784-2.64290.2062310.174344054636100
2.6429-2.71440.22662270.175644044631100
2.7144-2.79430.2562390.189544344673100
2.7943-2.88450.24312560.18143524608100
2.8845-2.98760.23862190.16744644683100
2.9876-3.10720.20172330.163843764609100
3.1072-3.24860.19822230.160444534676100
3.2486-3.41990.21082260.15284424465099
3.4199-3.63410.18222500.146544394689100
3.6341-3.91470.19462280.148244434671100
3.9147-4.30860.17692360.13444440467699
4.3086-4.93190.14662250.118344974722100
4.9319-6.2130.17062320.141645174749100
6.213-69.3690.21122450.17284616486199
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)
11.6044-0.18340.03321.48080.67371.73470.02550.14020.1945-0.10610.0604-0.09930.01570.193-0.06660.1015-0.04640.00520.17210.00310.1733-5.040638.599516.0664
21.6864-0.0852-0.34284.3253-0.30021.0138-0.0022-0.07940.21040.125-0.02160.1297-0.0842-0.08210.0280.1096-0.0205-0.00530.1186-0.00470.1585-17.307841.745626.8358
35.44610.72513.54411.69410.42172.68110.22890.2203-0.4408-0.00190.1756-0.16220.33760.3846-0.43640.18760.0484-0.04140.2205-0.04920.17840.397424.541728.4365
41.33250.73550.08951.5999-0.26893.3676-0.0185-0.3770.49010.3692-0.0538-0.0785-0.5588-0.15880.06940.31570.1469-0.13230.5209-0.22460.425813.611841.616948.063
53.1769-2.96412.02433.46-2.67382.2359-0.2777-0.0920.81470.5350.1631-0.5584-0.39430.29170.17030.2709-0.0484-0.07540.3814-0.150.49427.650352.883530.6534
60.8346-0.15620.1491.67681.1280.8357-0.3733-0.2716-0.30050.222-0.1721-0.6671-0.02250.9624-0.1720.16460.0721-0.25370.7812-0.02740.912927.88240.692933.2357
72.41670.7374-0.15530.2763-0.18030.4197-0.0775-0.02990.0898-0.04380.2788-0.5858-0.06020.5307-0.04530.1653-0.0587-0.0830.4993-0.08390.573414.955246.283627.9049
84.30760.8509-0.58910.1861-0.09790.0809-0.22120.6060.4916-0.09010.0571-0.4192-0.35990.56570.02150.2137-0.1926-0.01060.49590.03720.566710.930853.984421.3552
92.08731.8385-2.12497.17561.36914.0506-0.01310.39940.5563-0.2230.26380.1439-0.43260.5356-0.16820.095-0.2354-0.02110.84110.19021.035124.926955.231520.1571
106.84823.1323-3.21682.10110.54468.3319-0.14590.6049-0.3038-0.7644-0.0609-1.12860.39270.49390.21210.293-0.0750.0830.7617-0.10580.640218.288345.279417.4229
119.593-4.019-6.54786.67713.08344.59560.0981-0.0310.2181-0.16110.2547-0.00460.1390.3545-0.3330.144-0.0295-0.03190.1937-0.01590.1769-0.329144.758425.6383
124.34021.2642-1.53690.9326-0.83270.8476-0.22440.74840.1405-0.09820.1571-0.58150.05720.57380.10180.1571-0.01450.03040.5353-0.10850.442415.534845.056524.239
131.65990.90590.12692.09090.72380.48630.1474-0.15150.17810.1530.0353-0.2726-0.10210.18220.24270.1011-0.1809-0.31291.1326-0.15591.220832.304252.023630.3507
140.60460.38780.75070.24720.47071.0467-0.07390.13350.9811-0.10270.0424-0.4943-0.74360.6023-0.09070.3541-0.1985-0.02510.45030.11570.987412.168259.310424.5203
152.98570.2114-2.20773.00720.55371.803-0.0344-0.27850.27630.6501-0.04780.1717-0.38260.673-0.03970.3585-0.1515-0.21940.5262-0.14560.82119.717855.47831.6939
161.15750.23190.00122.87410.10071.5415-0.00190.31140.062-0.1697-0.12190.279-0.0434-0.10070.10980.1381-0.0032-0.00670.3038-0.04240.1688-59.6823.9418-47.8806
171.19980.0294-0.12531.7901-0.70021.06380.09150.059-0.06120.1454-0.24840.0420.02340.07880.13840.1572-0.04220.00570.2316-0.0480.1263-51.723116.9823-37.2699
184.30263.4733-3.24453.6467-2.8253.7870.00540.0731-0.05680.0442-0.02580.1223-0.1218-0.11870.01570.22720.01860.01470.0771-0.03310.2183-75.584834.9364-18.9849
192.6376-0.13010.56333.51380.37572.98660.0048-0.3134-0.22270.3519-0.05480.15580.1943-0.27150.00660.22680.01830.03630.06980.01130.2501-75.17631.5743-14.655
204.2023-1.71340.34057.1309-0.7113.7567-0.01160.3607-0.06480.0956-0.1079-0.2348-0.01460.17510.11770.0993-0.0309-0.01390.1368-0.02870.1292-78.742620.1228-33.6674
211.5139-1.46751.43191.4273-1.38641.3496-0.0548-0.16660.9924-0.2046-0.15810.455-0.9769-0.6241-0.00620.37270.114-0.02720.2571-0.12220.5877-87.269641.7445-29.4243
224.2376-3.123-0.38414.57170.21332.17230.00750.59010.1198-0.5128-0.13250.2107-0.2718-0.02510.08310.21670.0016-0.05280.2087-0.04150.2281-80.872326.0783-39.3702
234.84471.7455-3.70156.8550.4523.4383-0.08551.2421-0.2458-0.94260.04030.9647-0.4969-1.16620.05430.37060.0393-0.19050.48140.06160.4317-93.099829.9665-44.4114
244.6709-5.67243.37947.4454-2.72925.9579-0.37011.62651.1671-0.90160.26150.3423-1.4895-0.56350.13530.62380.0566-0.16340.54580.13160.5063-82.343334.2562-46.4315
258.281-5.7262.28565.5299-3.76134.0116-0.29020.22650.20550.23190.2689-0.141-0.33940.33750.11550.2285-0.03140.00690.2345-0.11890.2353-67.326821.6679-38.2385
266.0129-6.7423-2.43157.8412.20544.23080.23040.73630.4129-0.5888-0.2625-0.0574-0.5449-0.0703-0.0130.2741-0.0299-0.04180.2089-0.01960.2797-79.773831.745-39.0737
272.39931.6664-2.77628.83813.85038.25050.22640.11890.57360.1528-0.44271.2278-0.3719-1.37550.16640.34130.1504-0.05160.5308-0.08250.7631-97.537335.7026-33.6782
281.52591.66490.6522.49752.19253.4007-0.01430.578-0.3731-0.6236-0.17240.7662-0.0596-0.19150.11360.2176-0.0476-0.07450.2782-0.0950.3472-85.970618.5504-40.6541
297.49752.07022.14874.66134.73468.16010.0861-0.75690.5570.4658-0.09930.6852-0.1394-0.54590.13270.2425-0.0020.01030.2796-0.06160.3417-90.127727.8365-30.4828
304.7362-2.6874-0.55315.2214-0.85843.1613-0.0305-0.09690.06130.0040.06930.0061-0.16480.2753-0.04590.1708-0.1069-0.02850.42320.0980.1579-19.436627.9287-50.9539
313.41-0.2686-1.5340.48890.14032.157-0.08610.08510.24550.03720.0377-0.0782-0.01770.03580.05260.171-0.0484-0.0310.27970.08190.1504-29.766326.1484-47.8371
324.6059-0.6211-2.93692.4913-1.02516.3118-0.18780.1292-0.1684-0.1384-0.0074-0.0490.12880.16690.12410.1548-0.0991-0.0350.27820.06010.154-29.545518.3137-51.4492
336.8474-5.5042-6.186.85595.93777.238-0.2383-0.3863-0.38380.3980.05450.00380.37070.2630.15650.2168-0.0415-0.03410.33030.0890.1643-24.819717.0907-42.0449
347.3685-1.8869-4.2243.06540.71514.9090.1917-0.23530.55870.32690.1245-0.3797-0.22930.6413-0.26550.2146-0.09720.01980.25550.07030.1333-26.80925.9768-40.7799
353.1731-0.9958-2.61751.26061.47494.0186-0.3178-0.1635-0.03840.10480.2593-0.17590.29830.35980.07610.2094-0.0649-0.00980.37920.07860.1671-20.676219.041-52.3192
364.4207-1.1603-3.81770.40421.51186.03430.27140.69680.3337-0.1211-0.14020.0793-0.1-0.6218-0.08220.2325-0.0489-0.02990.40090.13780.2093-38.687128.5414-51.881
376.67050.0026-2.66520.95091.16732.5336-0.1399-0.5547-0.48370.02630.3419-0.25910.49110.8799-0.15410.26410.049-0.01370.70980.05830.282-4.241420.1448-56.6606
387.9059-0.0562-1.22826.51441.22239.53970.0306-0.0403-0.2769-0.1531-0.0802-0.3802-0.21681.04670.00810.2353-00.00350.527-0.02660.38352.629721.1088-70.4605
395.47151.06994.04819.6115-1.25859.4142-0.22130.01541.02420.3290.66230.1433-1.202-0.3018-0.39810.35570.03980.08910.5681-0.00860.5205-4.442630.4429-70.1461
407.1322-0.48490.11055.3622-0.07427.91290.0144-0.3854-0.22780.10020.254-0.65180.23440.6328-0.1240.249-0.0587-0.04680.43590.00680.3382-1.116119.6779-68.195
416.24812.9613.61044.8908-1.6558.5003-0.1655-0.20891.02880.528-0.372-0.6221-0.43020.98630.5110.3924-0.13120.080.6511-0.09850.76428.619127.1147-65.6655
421.3133-0.2979-0.3441.6056-0.58523.44180.01350.3665-0.0276-0.2056-0.11930.0112-0.0511-0.19890.08720.2625-0.052-0.03160.44560.05320.1697-41.032722.3954-67.9649
432.37-1.12380.92514.1213-0.81622.6679-0.150.2310.1345-0.19710.07790.16780.0266-0.53450.01210.2237-0.0778-0.04140.41540.04120.1634-38.868422.0311-65.1243
447.5090.3018-4.49321.18671.61265.4480.57580.26550.614-0.36820.0760.1573-0.53510.0416-0.52680.40330.02350.06670.52020.12280.262-26.32928.0862-83.5683
454.47440.12452.03771.9359-0.22023.56250.48190.4596-0.8392-0.20460.0703-0.06940.44130.2626-0.50950.40620.0217-0.02380.4533-0.04730.2887-11.008616.3987-79.3815
467.02961.6849-1.16593.73470.15082.865-0.04640.0097-0.39010.07150.0622-0.26770.13510.2072-0.02560.1986-0.06-0.03660.10160.03520.1783-35.106311.693712.1192
472.82061.9620.84612.74720.87251.95980.0706-0.016-0.10160.04690.0856-0.06180.1293-0.0388-0.12930.1287-0.0361-0.00550.09870.02550.1711-29.558521.486114.0962
484.1492-1.17414.62924.4816-1.225.6848-0.0831-0.68510.06480.30.04140.0784-0.1415-0.45790.06630.222-0.06880.02170.12590.05150.2383-34.106820.294621.8695
495.21181.58830.86931.9599-0.08622.3415-0.13760.12680.0601-0.09770.0870.2269-0.1406-0.01440.05680.1688-0.0356-0.00490.07210.03310.1594-39.19819.714911.0988
504.9312.28172.27461.39330.81491.25370.0076-0.66390.0571-0.022-0.11580.07830.0467-0.0905-0.01910.1839-0.0312-0.00880.06790.00240.154-41.315313.83625.9686
511.7283-0.0404-1.52842.2358-0.50944.34560.09920.4205-0.242-0.443-0.08040.0911-0.0625-0.0774-0.09590.3711-0.0777-0.02840.0429-0.01940.2199-56.35987.069-17.9465
521.9414-0.569-0.97424.47611.00557.1444-0.1402-0.1432-0.2209-0.0484-0.0214-0.41040.93520.93580.15760.32010.0446-0.01880.16980.06390.3379-49.67360.6463-3.6275
533.9124-0.3927-1.64954.03872.33536.59380.0251-0.41640.1949-0.1743-0.03720.0496-0.2034-0.04270.0120.1985-0.03990.01730.06490.0360.1703-53.5911.5014-4.3427
541.80590.5178-0.70570.4212-0.94442.276-0.17680.4579-1.0322-0.67690.158-0.24180.80180.06560.00660.6513-0.06280.07020.148-0.09160.4592-53.9127-3.6963-17.3377
557.5388-2.29772.63987.1516-0.94316.43360.1241-0.3339-0.6101-0.4258-0.02550.25780.8654-0.2496-0.07490.3507-0.0486-0.0180.11950.07330.3304-59.0612-2.935-4.6841
561.81210.6940.56662.60061.22792.1689-0.1150.4320.1361-0.17450.00190.0524-0.22470.2820.07940.1763-0.0646-0.01650.23460.05120.1366-21.170628.0713-5.2125
573.53030.228-3.51968.37310.16483.6006-0.0944-0.35920.38790.5926-0.19350.1059-0.18710.27960.24240.1621-0.0315-0.02440.09960.05520.2045-25.073533.00047.8089
587.11912.57034.24452.8133-0.14564.27650.29560.0371-0.51860.0854-0.1705-0.19970.31210.5627-0.09080.17130.0050.01060.2168-0.00640.1547-29.087614.9524-19.7594
592.0650.7237-0.81381.1492-0.75952.2260.0943-0.19690-0.0038-0.06930.0278-0.09280.2310.0460.2295-0.0355-0.01380.06190.00080.1769-49.278814.3159-13.0724
602.80220.2138-1.40760.4145-0.46041.80730.19720.07690.21170.0665-0.01980.0878-0.24430.1052-0.15140.2609-0.0381-0.01670.07560.01080.1674-49.003220.2682-17.7361
617.495-1.5893-4.44130.47250.5654.35670.18240.3311-0.21360.052-0.13490.0847-0.0219-0.1205-0.02330.2113-0.0503-0.03430.12690.0590.1575-45.194819.034-25.4554
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 84 )A0 - 84
2X-RAY DIFFRACTION2chain 'A' and (resid 85 through 158 )A85 - 158
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 182 )A159 - 182
4X-RAY DIFFRACTION4chain 'A' and (resid 183 through 269 )A183 - 269
5X-RAY DIFFRACTION5chain 'B' and (resid 1 through 11 )B1 - 11
6X-RAY DIFFRACTION6chain 'B' and (resid 12 through 19 )B12 - 19
7X-RAY DIFFRACTION7chain 'B' and (resid 20 through 30 )B20 - 30
8X-RAY DIFFRACTION8chain 'B' and (resid 31 through 41 )B31 - 41
9X-RAY DIFFRACTION9chain 'B' and (resid 42 through 46 )B42 - 46
10X-RAY DIFFRACTION10chain 'B' and (resid 47 through 51 )B47 - 51
11X-RAY DIFFRACTION11chain 'B' and (resid 52 through 61 )B52 - 61
12X-RAY DIFFRACTION12chain 'B' and (resid 62 through 71 )B62 - 71
13X-RAY DIFFRACTION13chain 'B' and (resid 72 through 77 )B72 - 77
14X-RAY DIFFRACTION14chain 'B' and (resid 78 through 90 )B78 - 90
15X-RAY DIFFRACTION15chain 'B' and (resid 91 through 96 )B91 - 96
16X-RAY DIFFRACTION16chain 'C' and (resid 1 through 84 )C1 - 84
17X-RAY DIFFRACTION17chain 'C' and (resid 85 through 171 )C85 - 171
18X-RAY DIFFRACTION18chain 'C' and (resid 172 through 216 )C172 - 216
19X-RAY DIFFRACTION19chain 'C' and (resid 217 through 269 )C217 - 269
20X-RAY DIFFRACTION20chain 'D' and (resid 1 through 11 )D1 - 11
21X-RAY DIFFRACTION21chain 'D' and (resid 12 through 19 )D12 - 19
22X-RAY DIFFRACTION22chain 'D' and (resid 20 through 41 )D20 - 41
23X-RAY DIFFRACTION23chain 'D' and (resid 42 through 46 )D42 - 46
24X-RAY DIFFRACTION24chain 'D' and (resid 47 through 51 )D47 - 51
25X-RAY DIFFRACTION25chain 'D' and (resid 52 through 61 )D52 - 61
26X-RAY DIFFRACTION26chain 'D' and (resid 62 through 71 )D62 - 71
27X-RAY DIFFRACTION27chain 'D' and (resid 72 through 77 )D72 - 77
28X-RAY DIFFRACTION28chain 'D' and (resid 78 through 90 )D78 - 90
29X-RAY DIFFRACTION29chain 'D' and (resid 91 through 99 )D91 - 99
30X-RAY DIFFRACTION30chain 'E' and (resid 1 through 17 )E1 - 17
31X-RAY DIFFRACTION31chain 'E' and (resid 18 through 37 )E18 - 37
32X-RAY DIFFRACTION32chain 'E' and (resid 38 through 52 )E38 - 52
33X-RAY DIFFRACTION33chain 'E' and (resid 53 through 65 )E53 - 65
34X-RAY DIFFRACTION34chain 'E' and (resid 66 through 75 )E66 - 75
35X-RAY DIFFRACTION35chain 'E' and (resid 76 through 91 )E76 - 91
36X-RAY DIFFRACTION36chain 'E' and (resid 92 through 102 )E92 - 102
37X-RAY DIFFRACTION37chain 'E' and (resid 103 through 116 )E103 - 116
38X-RAY DIFFRACTION38chain 'E' and (resid 117 through 140 )E117 - 140
39X-RAY DIFFRACTION39chain 'E' and (resid 141 through 156 )E141 - 156
40X-RAY DIFFRACTION40chain 'E' and (resid 157 through 187 )E157 - 187
41X-RAY DIFFRACTION41chain 'E' and (resid 188 through 198 )E188 - 198
42X-RAY DIFFRACTION42chain 'F' and (resid 3 through 73 )F3 - 73
43X-RAY DIFFRACTION43chain 'F' and (resid 74 through 109 )F74 - 109
44X-RAY DIFFRACTION44chain 'F' and (resid 110 through 124 )F110 - 124
45X-RAY DIFFRACTION45chain 'F' and (resid 125 through 242 )F125 - 242
46X-RAY DIFFRACTION46chain 'G' and (resid 1 through 17 )G1 - 17
47X-RAY DIFFRACTION47chain 'G' and (resid 18 through 52 )G18 - 52
48X-RAY DIFFRACTION48chain 'G' and (resid 53 through 75 )G53 - 75
49X-RAY DIFFRACTION49chain 'G' and (resid 76 through 91 )G76 - 91
50X-RAY DIFFRACTION50chain 'G' and (resid 92 through 120 )G92 - 120
51X-RAY DIFFRACTION51chain 'G' and (resid 121 through 135 )G121 - 135
52X-RAY DIFFRACTION52chain 'G' and (resid 136 through 150 )G136 - 150
53X-RAY DIFFRACTION53chain 'G' and (resid 151 through 175 )G151 - 175
54X-RAY DIFFRACTION54chain 'G' and (resid 176 through 185 )G176 - 185
55X-RAY DIFFRACTION55chain 'G' and (resid 186 through 200 )G186 - 200
56X-RAY DIFFRACTION56chain 'H' and (resid 1 through 94 )H1 - 94
57X-RAY DIFFRACTION57chain 'H' and (resid 95 through 109 )H95 - 109
58X-RAY DIFFRACTION58chain 'H' and (resid 110 through 124 )H110 - 124
59X-RAY DIFFRACTION59chain 'H' and (resid 125 through 188 )H125 - 188
60X-RAY DIFFRACTION60chain 'H' and (resid 189 through 225 )H189 - 225
61X-RAY DIFFRACTION61chain 'H' and (resid 226 through 243 )H226 - 243

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