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- PDB-5u6q: Structure of human MR1-3-F-SA in complex with human MAIT A-F7 TCR -

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Basic information

Entry
Database: PDB / ID: 5u6q
TitleStructure of human MR1-3-F-SA 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 / 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 ferrous iron binding / positive regulation of transferrin 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 ferrous iron binding / positive regulation of transferrin 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 / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / negative regulation of forebrain neuron differentiation / regulation of erythrocyte differentiation / peptide antigen assembly with MHC class I protein complex / ER to Golgi transport vesicle membrane / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / 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 / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / negative regulation of neurogenesis / positive regulation of receptor-mediated endocytosis / peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / peptide antigen binding / positive regulation of cellular senescence / negative regulation of epithelial cell proliferation / antigen processing and presentation of exogenous peptide antigen via MHC class II / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Interferon gamma signaling / positive regulation of immune response / Modulation by Mtb of host immune system / positive regulation of T cell activation / sensory perception of smell / negative regulation of neuron projection development / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / late endosome membrane / iron ion transport / ER-Phagosome pathway / early endosome membrane / T cell differentiation in thymus / protein refolding / protein homotetramerization / defense response to Gram-negative bacterium / intracellular iron ion homeostasis / amyloid fibril formation / 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 / Golgi apparatus / endoplasmic reticulum / 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 / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
3-methanoyl-2-oxidanyl-benzoic acid / 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: 1.9 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: 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
DepositionDec 8, 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 1.3Apr 18, 2018Group: Data collection / Database references / Category: citation / citation_author
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
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 / diffrn_radiation_wavelength / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
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
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)187,87814
Polymers187,3138
Non-polymers5656
Water25,7431429
1
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)93,9747
Polymers93,6564
Non-polymers3173
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9130 Å2
ΔGint-45 kcal/mol
Surface area36720 Å2
MethodPISA
2
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)93,9057
Polymers93,6564
Non-polymers2483
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8990 Å2
ΔGint-48 kcal/mol
Surface area36230 Å2
MethodPISA
Unit cell
Length a, b, c (Å)217.668, 70.510, 143.370
Angle α, β, γ (deg.)90.000, 104.770, 90.000
Int Tables number5
Space group name H-MC121

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Components

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Protein , 2 types, 4 molecules CAFH

#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 DBEG

#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, 1435 molecules

#5: Chemical ChemComp-7ZS / 3-methanoyl-2-oxidanyl-benzoic acid


Mass: 166.131 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H6O4
#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-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#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.: 1429 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.84 Å3/Da / Density % sol: 56.69 % / Mosaicity: 0.57 °
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: Oct 20, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.953 Å / Relative weight: 1
ReflectionResolution: 1.9→44.386 Å / Num. obs: 161424 / % possible obs: 97.6 % / Redundancy: 4.5 % / Biso Wilson estimate: 23.66 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.086 / Rpim(I) all: 0.045 / Rrim(I) all: 0.097 / Net I/σ(I): 11.1 / Num. measured all: 722223 / Scaling rejects: 100
Reflection shellResolution: 1.9→1.93 Å / Redundancy: 4.6 % / Rmerge(I) obs: 0.746 / Num. unique all: 7648 / CC1/2: 0.746 / % possible all: 94.2

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
MOSFLMdata reduction
Aimless0.3.11data scaling
PHASERphasing
PDB_EXTRACT3.2data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4L4T

4l4t


Resolution: 1.9→44.386 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.53
RfactorNum. reflection% reflection
Rfree0.222 8114 5.03 %
Rwork0.1818 --
obs0.1838 161369 97.4 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 119.09 Å2 / Biso mean: 36.2564 Å2 / Biso min: 13.24 Å2
Refinement stepCycle: final / Resolution: 1.9→44.386 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12799 0 37 1429 14265
Biso mean--32.76 39.56 -
Num. residues----1598
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00913254
X-RAY DIFFRACTIONf_angle_d1.18818029
X-RAY DIFFRACTIONf_chiral_restr0.1781898
X-RAY DIFFRACTIONf_plane_restr0.0062360
X-RAY DIFFRACTIONf_dihedral_angle_d18.864807
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.9-1.92160.33932730.29364882515594
1.9216-1.94420.38142620.30564909517194
1.9442-1.96790.29772480.26324927517594
1.9679-1.99280.29152300.24284947517794
1.9928-2.0190.27962730.23644911518494
2.019-2.04670.27032760.22774963523995
2.0467-2.07590.23952360.21295065530195
2.0759-2.10690.26762620.20694963522596
2.1069-2.13990.25822790.20425023530296
2.1399-2.17490.2462760.19915012528897
2.1749-2.21240.22993040.20065052535697
2.2124-2.25270.30252570.23445099535698
2.2527-2.2960.28922550.21215132538798
2.296-2.34290.2382820.20065122540498
2.3429-2.39380.22082880.19265097538598
2.3938-2.44950.24182520.18815144539698
2.4495-2.51070.23582880.19295121540998
2.5107-2.57860.26072700.18485169543998
2.5786-2.65450.24332510.18675203545499
2.6545-2.74010.23422560.18365161541799
2.7401-2.83810.21712750.18965183545899
2.8381-2.95170.25553050.19425183548899
2.9517-3.0860.22772880.18625156544499
3.086-3.24860.21562590.17375218547799
3.2486-3.45210.2052550.17055243549899
3.4521-3.71850.19192850.15785232551799
3.7185-4.09250.18212550.15625264551999
4.0925-4.68410.16612900.13175223551399
4.6841-5.89930.1813140.14845269558399
5.8993-44.39810.20342700.1755382565298
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)
11.40660.16870.00641.339-0.74971.5864-0.0257-0.10980.23570.08040.1360.1232-0.0042-0.1976-0.10550.1160.0406-0.01150.21970.00070.2328-49.514943.6491192.132
21.69230.08380.17031.0849-0.27910.88850.00070.07130.1223-0.0220.093-0.06440.05-0.0622-0.09620.13120.0042-0.01090.1360.00370.1712-41.803342.3407180.8829
31.5348-0.77410.58661.26310.27432.4882-0.06730.32780.5197-0.2621-0.0207-0.0954-0.39410.11980.08050.2884-0.1311-0.0790.52960.21040.4109-67.884746.3756160.5065
43.4201-0.7769-0.64972.4401-0.11871.99650.1291-0.0612-0.34650.0657-0.01040.1510.1213-0.1613-0.10610.23870.02630.02030.1086-0.03060.2045-23.435715.6885196.637
52.4469-1.15711.34890.5682-0.51171.04270.04590.2066-0.2685-0.1446-0.0239-0.0450.0239-0.0044-0.0340.24360.0258-0.00080.1436-0.05220.2417-19.43618.7246191.0427
62.3163-0.74781.9971.3394-0.83923.5477-0.0646-0.08090.13530.04890.1072-0.05790.03780.0383-0.02090.17190.04340.00430.1339-0.04630.1943-25.211628.7206194.8988
77.2680.01033.17810.9832-0.6433.00660.06890.47720.0646-0.2047-0.0325-0.10490.04560.2625-0.04330.26130.04330.04580.1401-0.0340.2193-20.660725.0962186.1267
83.7491-0.82620.63510.962-0.34821.2362-0.08020.0465-0.0766-0.02870.0793-0.06580.0066-0.0506-0.00060.20530.0423-0.00180.1312-0.04090.1629-21.968724.047197.2571
91.5974-0.6157-0.14360.74521.03751.86420.01820.046-0.05060.2162-0.0192-0.00660.1260.0986-0.03360.26190.01380.02060.096-0.01510.223.53811.8902217.3981
103.10251.1034-0.72413.0115-1.72656.20220.0380.2687-0.44780.1683-0.08450.1810.687-0.81540.09960.3699-0.02930.03730.2348-0.10540.3624-4.8265.7453211.5817
115.36032.042-2.09245.0679-2.68746.69590.00430.72550.3315-0.13950.13260.1865-0.198-0.2823-0.08750.19320.05870.02910.1785-0.04260.1962-1.326517.9386211.1627
122.4948-0.509-0.40750.87011.12451.4807-0.1352-0.0486-0.46270.34730.01640.08250.5993-0.20890.17090.36880.01080.06140.1056-0.02140.2855-0.70167.6951219.4142
137.61682.11221.08724.53741.47043.3470.20620.4316-0.71830.3786-0.1724-0.080.72130.0192-0.00540.37230.03040.04380.18-0.0790.3364.53781.9587212.655
141.6787-0.57180.30451.5874-0.77511.9393-0.1451-0.33960.2050.16010.0536-0.0511-0.1984-0.14160.08240.19080.0888-0.0240.2445-0.07360.1835-33.479834.0024212.3803
151.1713-0.28840.01522.3166-1.58312.0723-0.1672-0.25980.10370.07530.220.0871-0.1261-0.4191-0.03440.16770.0761-0.03360.2488-0.0690.1937-31.877732.7436209.5824
164.3468-0.67221.49141.38-0.37442.86190.1799-0.0948-0.3005-0.0361-0.09690.16640.1819-0.6154-0.02880.20350.00310.00450.2627-0.03850.1944-25.936319.7873227.977
172.5967-0.0485-0.73030.90390.63251.48440.09260.16850.07220.0088-0.0865-0.0284-0.1609-0.1215-0.00540.21990.05210.00910.1261-0.00250.183-1.671619.7672221.744
182.4588-0.6123-0.57292.67460.21393.5530.11680.6397-0.1206-0.0235-0.08230.28220.0114-0.58670.01880.24430.0984-0.02680.2229-0.0430.1754-11.274418.528219.6589
191.80870.1279-1.76680.2615-0.47072.11290.12040.28790.2429-0.0196-0.0371-0.023-0.2225-0.1343-0.07680.25940.04810.00890.0855-0.02940.20391.761921.1307218.5114
207.54120.4911-0.61770.0979-0.30851.11110.1435-0.18120.55760.15840.0609-0.1451-0.3611-0.0538-0.17210.36560.05510.02360.142-0.06070.30351.758828.028225.5948
214.05181.4793-1.08790.7533-0.36892.12150.10610.0351-0.1180.01-0.0655-0.0053-0.0781-0.1861-0.07910.25230.0693-0.030.1896-0.04770.2146-14.927625.144233.667
222.74260.74250.222.14690.23751.7612-0.02780.07230.4382-0.2695-0.0340.1351-0.1783-0.27740.02610.23810.0306-0.07960.37210.13850.5221-62.060958.0934177.5807
232.2103-0.4236-1.06780.91920.6140.7188-0.04050.019-0.284-0.0525-0.35560.9631-0.0332-0.9070.23410.2815-0.0226-0.17450.81010.12530.8263-81.947446.4387175.281
241.8622-0.63140.08460.25150.05820.2358-0.03070.04250.2950.07080.31060.5564-0.2392-0.6459-0.07630.11770.0285-0.06870.60230.1440.5999-69.409351.5999180.3417
252.2402-0.96011.11830.7315-0.10171.083-0.0219-0.74310.84480.11440.03410.3646-0.2049-0.6463-0.020.29330.1004-0.01740.4835-0.03850.6472-65.177659.2173186.8296
260.50340.6050.91762.6523-0.70233.8031-0.0861-0.26840.46620.17220.10850.0998-0.4766-0.4368-0.00820.23760.3237-0.0920.8731-0.19651.3383-79.149260.9429188.024
272.3134-2.8429-2.31855.67130.54334.78160.2006-0.63340.35780.71120.11150.6528-0.0369-0.651-0.18750.29530.0250.0340.66990.04120.6166-73.17551.3424191.2972
288.57251.7924-3.62911.7669-1.41413.00480.1007-0.04580.1116-0.03220.14920.2357-0.0086-0.2236-0.19450.1790.0235-0.03420.24420.04930.326-54.151849.8167182.5664
298.7311-0.49330.59250.34260.32260.6666-0.0961-0.21840.37030.07420.06580.51320.0498-0.56490.03280.19450.0416-0.02520.50520.06460.4471-69.994450.3758183.9568
307.803-1.4513-1.70294.37412.72351.7801-0.26510.64590.3755-0.77590.05120.4676-0.4107-0.0780.12270.39390.2015-0.2691.19020.05591.0951-86.155857.3352177.6174
313.39030.10071.12890.01460.01091.13310.1407-0.21150.7590.0023-0.10420.6373-0.4244-0.5276-0.03340.31430.1559-0.04820.4913-0.03510.8921-66.354664.2084183.7625
321.16560.1263-1.94625.7514-0.99943.3747-0.27030.15840.7818-0.41240.16250.0433-0.226-0.70320.03080.40060.2356-0.21990.67740.04410.82-75.185160.0079175.7454
330.8701-0.1397-0.10691.98680.11521.3590.0625-0.17420.02310.0041-0.1788-0.1768-0.10530.05710.11410.16570.01820.01170.25090.05380.17384.82129.2203255.2048
341.2897-0.145-0.27382.18910.67960.85390.0694-0.0336-0.015-0.239-0.2368-0.0696-0.0075-0.14510.16030.19620.05840.02140.2590.04230.1384-2.918422.1593245.0641
351.8556-0.2737-01.4727-0.21580.95360.04030.1521-0.1132-0.062-0.0194-0.1762-0.03070.0479-0.0310.2908-0.01710.04320.10280.01050.275820.75338.3391224.8625
362.52960.1244-0.21670.9116-0.02631.2005-0.0712-0.04060.0429-0.03590.01890.07460.0237-0.11450.05420.20330.0656-0.0210.3853-0.0940.1726-27.967728.6609256.1708
373.1612-1.48-1.00971.8144-0.29510.8113-0.10720.4878-0.6787-0.13140.26850.57890.2041-0.7152-0.12370.2509-0.0249-0.03510.8613-0.07740.3896-50.521225.6022264.2981
384.7940.42531.27412.35470.09755.66870.12660.21520.39580.04630.1970.27690.2281-0.4383-0.24760.27660.02640.02110.5982-0.02060.4441-53.121627.3941277.2318
390.91190.85041.5112.47570.22893.4999-0.2736-0.53841.0917-0.01460.50830.6754-0.2871-1.0565-0.21890.40490.1414-0.00611.1111-0.20941.0451-61.769434.0613279.2119
403.6278-1.0543-1.52731.3105-0.30061.2056-0.017-0.6107-0.23490.3759-0.38320.33880.2444-0.51520.39690.29280.05820.04110.5557-0.08160.2133-20.839424.5842282.9006
412.1796-0.1818-0.69891.07180.59171.8314-0.1542-0.3290.06110.217-0.07880.0311-0.00970.04030.22640.25340.0817-0.00940.3996-0.05250.162-12.080228.5135274.0379
421.9925-1.4514-1.71883.64632.01862.45850.0363-0.38460.31350.1054-0.0428-0.1475-0.17970.1281-0.00660.29430.08-0.0040.5734-0.10690.2085-16.257931.599279.0511
432.4547-0.56051.86973.22850.84891.9424-0.13980.4813-0.2558-0.2898-0.2011-0.2249-0.1704-0.13080.38280.30260.07480.02610.4286-0.05310.2438-14.925721.9675263.4986
442.4928-0.1492-1.93140.4206-0.50732.42770.1253-0.24080.52880.18550.3572-0.1481-0.06670.2264-0.39490.36070.08750.02490.593-0.18980.3187-28.29833.9807291.1734
453.57250.391.99031.82760.27752.57850.38990.0295-0.58960.03640.18410.09340.6455-0.1355-0.51780.4359-0.0202-0.05110.4739-0.0320.3291-46.009722.1746283.8387
466.0520.40470.4134.88080.94537.3415-0.0387-0.94070.05620.75430.1853-0.7049-0.20970.6466-0.20510.6470.1202-0.03330.7614-0.06630.3287-26.985528.3577298.9606
475.01482.20450.53762.02260.45181.13570.4713-0.2509-0.75360.03410.33310.56750.9886-0.8572-0.66960.8504-0.2123-0.20290.89230.31040.6206-47.681614.7734291.8821
482.03110.5623-0.06852.3465-0.01192.0495-0.0366-0.1315-0.25240.0958-0.0754-0.0045-0.01850.13110.0710.1917-0.00230.01180.15130.04670.249424.095324.7925241.4008
492.81260.54771.38911.0704-0.23951.4291-0.27880.09650.60950.1791-0.2162-0.5284-0.85540.88860.30330.5997-0.2081-0.08390.29690.0850.510332.724945.9173237.1543
502.20260.9334-0.14483.7886-0.66171.9519-0.2522-0.16390.1146-0.01510.1939-0.2701-0.29710.15750.05810.2584-0.0215-0.03190.18920.01330.269725.731834.773243.2214
518.10485.4633-0.39315.5373-0.40261.90320.1396-0.6341-0.31980.6536-0.1486-0.3837-0.12850.16850.01590.3281-0.0006-0.08070.32760.09250.316926.987626.6667250.7689
525.61541.338-0.65182.21810.06862.9162-0.0917-1.02350.11690.83460.0459-0.6951-0.66440.56490.07180.5898-0.0694-0.1820.54380.01970.445433.051236.5674253.0414
534.8825.08291.47979.09474.23113.8193-0.2224-0.2270.007-0.00910.3220.0608-0.14450.0720.02170.21940.04250.03930.2410.08810.224512.670326.5226246.0396
546.39073.7998-0.16134.9453-0.51312.5003-0.0513-0.27240.41670.19020.03330.0015-0.55860.15690.09190.3423-0.0284-0.03040.24160.0080.256525.335336.4058246.712
554.60711.3824-0.26925.1566-2.07963.13630.110.17390.3463-0.4037-0.2038-0.63580.11750.61540.15880.4786-0.1253-0.16930.59430.12040.859842.722839.7799240.9323
563.41451.9888-0.14466.2684-1.03062.7244-0.1198-0.3374-0.2330.62-0.112-0.5643-0.04050.35260.19980.24930.0329-0.030.27820.11170.330631.333523.0864248.2504
573.45770.01770.36867.4568-2.80154.6701-0.02520.13330.4108-0.4568-0.0522-0.4041-0.36910.67440.07180.2556-0.05720.00180.37370.11350.466935.596832.3112238.1303
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'C' and (resid 0 through 84 )C0 - 84
2X-RAY DIFFRACTION2chain 'C' and (resid 85 through 182 )C85 - 182
3X-RAY DIFFRACTION3chain 'C' and (resid 183 through 269 )C183 - 269
4X-RAY DIFFRACTION4chain 'D' and (resid 1 through 13 )D1 - 13
5X-RAY DIFFRACTION5chain 'D' and (resid 14 through 25 )D14 - 25
6X-RAY DIFFRACTION6chain 'D' and (resid 26 through 52 )D26 - 52
7X-RAY DIFFRACTION7chain 'D' and (resid 53 through 75 )D53 - 75
8X-RAY DIFFRACTION8chain 'D' and (resid 76 through 108 )D76 - 108
9X-RAY DIFFRACTION9chain 'D' and (resid 109 through 135 )D109 - 135
10X-RAY DIFFRACTION10chain 'D' and (resid 136 through 150 )D136 - 150
11X-RAY DIFFRACTION11chain 'D' and (resid 151 through 165 )D151 - 165
12X-RAY DIFFRACTION12chain 'D' and (resid 166 through 185 )D166 - 185
13X-RAY DIFFRACTION13chain 'D' and (resid 186 through 200 )D186 - 200
14X-RAY DIFFRACTION14chain 'E' and (resid 1 through 73 )E1 - 73
15X-RAY DIFFRACTION15chain 'E' and (resid 74 through 109 )E74 - 109
16X-RAY DIFFRACTION16chain 'E' and (resid 110 through 124 )E110 - 124
17X-RAY DIFFRACTION17chain 'E' and (resid 125 through 162 )E125 - 162
18X-RAY DIFFRACTION18chain 'E' and (resid 163 through 188 )E163 - 188
19X-RAY DIFFRACTION19chain 'E' and (resid 189 through 202 )E189 - 202
20X-RAY DIFFRACTION20chain 'E' and (resid 203 through 215 )E203 - 215
21X-RAY DIFFRACTION21chain 'E' and (resid 216 through 244 )E216 - 244
22X-RAY DIFFRACTION22chain 'F' and (resid 1 through 11 )F1 - 11
23X-RAY DIFFRACTION23chain 'F' and (resid 12 through 19 )F12 - 19
24X-RAY DIFFRACTION24chain 'F' and (resid 20 through 30 )F20 - 30
25X-RAY DIFFRACTION25chain 'F' and (resid 31 through 41 )F31 - 41
26X-RAY DIFFRACTION26chain 'F' and (resid 42 through 46 )F42 - 46
27X-RAY DIFFRACTION27chain 'F' and (resid 47 through 51 )F47 - 51
28X-RAY DIFFRACTION28chain 'F' and (resid 52 through 61 )F52 - 61
29X-RAY DIFFRACTION29chain 'F' and (resid 62 through 71 )F62 - 71
30X-RAY DIFFRACTION30chain 'F' and (resid 72 through 77 )F72 - 77
31X-RAY DIFFRACTION31chain 'F' and (resid 78 through 90 )F78 - 90
32X-RAY DIFFRACTION32chain 'F' and (resid 91 through 97 )F91 - 97
33X-RAY DIFFRACTION33chain 'A' and (resid 0 through 84 )A0 - 84
34X-RAY DIFFRACTION34chain 'A' and (resid 85 through 171 )A85 - 171
35X-RAY DIFFRACTION35chain 'A' and (resid 172 through 270 )A172 - 270
36X-RAY DIFFRACTION36chain 'B' and (resid 2 through 102 )B2 - 102
37X-RAY DIFFRACTION37chain 'B' and (resid 103 through 116 )B103 - 116
38X-RAY DIFFRACTION38chain 'B' and (resid 117 through 175 )B117 - 175
39X-RAY DIFFRACTION39chain 'B' and (resid 176 through 200 )B176 - 200
40X-RAY DIFFRACTION40chain 'G' and (resid 2 through 14 )G2 - 14
41X-RAY DIFFRACTION41chain 'G' and (resid 15 through 73 )G15 - 73
42X-RAY DIFFRACTION42chain 'G' and (resid 74 through 94 )G74 - 94
43X-RAY DIFFRACTION43chain 'G' and (resid 95 through 109 )G95 - 109
44X-RAY DIFFRACTION44chain 'G' and (resid 110 through 124 )G110 - 124
45X-RAY DIFFRACTION45chain 'G' and (resid 125 through 215 )G125 - 215
46X-RAY DIFFRACTION46chain 'G' and (resid 216 through 233 )G216 - 233
47X-RAY DIFFRACTION47chain 'G' and (resid 234 through 244 )G234 - 244
48X-RAY DIFFRACTION48chain 'H' and (resid 1 through 11 )H1 - 11
49X-RAY DIFFRACTION49chain 'H' and (resid 12 through 19 )H12 - 19
50X-RAY DIFFRACTION50chain 'H' and (resid 20 through 30 )H20 - 30
51X-RAY DIFFRACTION51chain 'H' and (resid 31 through 41 )H31 - 41
52X-RAY DIFFRACTION52chain 'H' and (resid 42 through 51 )H42 - 51
53X-RAY DIFFRACTION53chain 'H' and (resid 52 through 61 )H52 - 61
54X-RAY DIFFRACTION54chain 'H' and (resid 62 through 71 )H62 - 71
55X-RAY DIFFRACTION55chain 'H' and (resid 72 through 77 )H72 - 77
56X-RAY DIFFRACTION56chain 'H' and (resid 78 through 90 )H78 - 90
57X-RAY DIFFRACTION57chain 'H' and (resid 91 through 99 )H91 - 99

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