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- PDB-5d7l: Structure of human MR1-5-OP-RU in complex with human MAV36 TCR -

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Basic information

Entry
Database: PDB / ID: 5d7l
TitleStructure of human MR1-5-OP-RU in complex with human MAV36 TCR
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • MAV36 TCR Alpha Chain
  • MAV36 TCR Beta Chain
  • Major histocompatibility complex class I-related gene protein
KeywordsIMMUNE SYSTEM / Receptor / Antigen
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 / early endosome lumen / positive regulation of receptor binding ...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 / early endosome lumen / positive regulation of receptor binding / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / response to molecule of bacterial origin / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / cellular response to iron ion / 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 / positive regulation of T cell mediated cytotoxicity / peptide antigen assembly with MHC class II protein complex / negative regulation of neurogenesis / positive regulation of receptor-mediated endocytosis / MHC class II protein complex / cellular response to nicotine / recycling endosome membrane / phagocytic vesicle membrane / specific granule lumen / peptide antigen binding / positive regulation of cellular senescence / 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 / negative regulation of epithelial cell proliferation / Modulation by Mtb of host immune system / positive regulation of T cell activation / sensory perception of smell / negative regulation of neuron projection development / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / T cell differentiation in thymus / late endosome membrane / positive regulation of protein binding / ER-Phagosome pathway / iron ion transport / protein refolding / early endosome membrane / protein homotetramerization / intracellular iron ion homeostasis / defense response to Gram-negative bacterium / amyloid fibril formation / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / lysosomal membrane / endoplasmic reticulum lumen / external side of plasma membrane / Golgi membrane / focal adhesion / innate immune response / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / Golgi apparatus / endoplasmic reticulum / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / membrane / identical protein binding / 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 / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...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
Chem-2LJ / 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: 3.4 Å
AuthorsKeller, A.N. / Rossjohn, J.
CitationJournal: Immunity / Year: 2016
Title: Diversity of T Cells Restricted by the MHC Class I-Related Molecule MR1 Facilitates Differential Antigen Recognition.
Authors: Gherardin, N.A. / Keller, A.N. / Woolley, R.E. / Le Nours, J. / Ritchie, D.S. / Neeson, P.J. / Birkinshaw, R.W. / Eckle, S.B. / Waddington, J.N. / Liu, L. / Fairlie, D.P. / Uldrich, A.P. / ...Authors: Gherardin, N.A. / Keller, A.N. / Woolley, R.E. / Le Nours, J. / Ritchie, D.S. / Neeson, P.J. / Birkinshaw, R.W. / Eckle, S.B. / Waddington, J.N. / Liu, L. / Fairlie, D.P. / Uldrich, A.P. / Pellicci, D.G. / McCluskey, J. / Godfrey, D.I. / Rossjohn, J.
History
DepositionAug 14, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 27, 2016Provider: repository / Type: Initial release
Revision 1.1Feb 3, 2016Group: Database references
Revision 2.0Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Non-polymer description / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / citation / database_2 / diffrn_radiation_wavelength / diffrn_source / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / pdbx_struct_oper_list / struct_conn / struct_ncs_dom_lim
Item: _chem_comp.formula / _chem_comp.formula_weight ..._chem_comp.formula / _chem_comp.formula_weight / _chem_comp.name / _citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _diffrn_source.pdbx_synchrotron_site / _entity.formula_weight / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.pdbx_leaving_atom_flag / _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

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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: MAV36 TCR Alpha Chain
E: MAV36 TCR Beta Chain
F: Beta-2-microglobulin
G: MAV36 TCR Alpha Chain
H: MAV36 TCR Beta Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)188,77210
Polymers188,1398
Non-polymers6332
Water0
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9073
Polymers43,5912
Non-polymers3161
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2730 Å2
ΔGint-14 kcal/mol
Surface area19380 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,9073
Polymers43,5912
Non-polymers3161
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2580 Å2
ΔGint-16 kcal/mol
Surface area18860 Å2
MethodPISA
3
D: MAV36 TCR Alpha Chain
E: MAV36 TCR Beta Chain


Theoretical massNumber of molelcules
Total (without water)50,4782
Polymers50,4782
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3910 Å2
ΔGint-28 kcal/mol
Surface area21550 Å2
MethodPISA
4
G: MAV36 TCR Alpha Chain
H: MAV36 TCR Beta Chain


Theoretical massNumber of molelcules
Total (without water)50,4782
Polymers50,4782
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3930 Å2
ΔGint-28 kcal/mol
Surface area21570 Å2
MethodPISA
Unit cell
Length a, b, c (Å)89.280, 222.432, 98.979
Angle α, β, γ (deg.)90.000, 100.150, 90.000
Int Tables number5
Space group name H-MI121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A
21chain C
12chain B
22chain F
13chain D
23chain G
14chain E
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
11ARGARGVALVALchain AAA1 - 2692 - 270
21ARGARGVALVALchain CCC1 - 2692 - 270
12METMETARGARGchain BBB0 - 971 - 98
22METMETASPASPchain FFF0 - 981 - 99
13GLUGLUSERSERchain DDD1 - 1991 - 199
23ASPASPPROPROchain GGG2 - 1982 - 198
14VALVALALAALAchain EEE2 - 2422 - 242
24VALVALTRPTRPchain HHH4 - 2394 - 239

NCS ensembles :
ID
1
2
3
4

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Components

#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: Extracellular domain residues 23-292
Source method: isolated from a genetically manipulated source
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 / Beta-2 microglobulin


Mass: 11879.356 Da / Num. of mol.: 2
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
#3: Protein MAV36 TCR Alpha Chain


Mass: 22577.229 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRAV/TRAV / Plasmid: pET30 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
#4: Protein MAV36 TCR Beta Chain


Mass: 27901.236 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)
#5: Chemical ChemComp-2LJ / 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol / 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil


Mass: 316.310 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H20N4O6

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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: 2.57 Å3/Da / Density % sol: 52.15 %
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: 0.954 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: 0.954 Å / Relative weight: 1
ReflectionRedundancy: 2.9 % / Number: 72832 / Rmerge(I) obs: 0.215 / D res high: 3.4 Å / D res low: 89.24 Å / Num. obs: 25456 / % possible obs: 97.4 / Rejects: 24
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)IDRmerge(I) obsRedundancy
3.43.6310.7112.9
9.6189.2410.0633
ReflectionResolution: 3.4→89.24 Å / Num. obs: 25456 / % possible obs: 97.4 % / Redundancy: 2.9 % / Biso Wilson estimate: 71.95 Å2 / CC1/2: 0.963 / Rmerge(I) obs: 0.215 / Rpim(I) all: 0.149 / Net I/σ(I): 14 / Num. measured all: 72832 / Scaling rejects: 24
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured allNum. unique allCC1/2Rpim(I) all% possible all
3.4-3.632.90.7113.41332946230.6470.49397.4
9.61-89.2430.06358.5346911440.9890.04396.6

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation3.4 Å89.24 Å
Translation3.4 Å89.24 Å

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Processing

Software
NameVersionClassification
Aimless0.5.7data scaling
PHASER2.5.7phasing
PHENIX(phenix.refine: 1.9_1692)refinement
PDB_EXTRACT3.15data extraction
iMOSFLMdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4L4T

4l4t


Resolution: 3.4→48.715 Å / SU ML: 0.52 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 37.56 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3369 1274 5.03 %
Rwork0.2802 24073 -
obs0.2831 25347 97.22 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 214.8 Å2 / Biso mean: 104.7627 Å2 / Biso min: 54.26 Å2
Refinement stepCycle: final / Resolution: 3.4→48.715 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12530 0 44 0 12574
Biso mean--73.64 --
Num. residues----1550
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00512903
X-RAY DIFFRACTIONf_angle_d0.85217508
X-RAY DIFFRACTIONf_chiral_restr0.0351881
X-RAY DIFFRACTIONf_plane_restr0.0042264
X-RAY DIFFRACTIONf_dihedral_angle_d16.6494688
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A2083X-RAY DIFFRACTION13.08TORSIONAL
12C2083X-RAY DIFFRACTION13.08TORSIONAL
21B905X-RAY DIFFRACTION13.08TORSIONAL
22F905X-RAY DIFFRACTION13.08TORSIONAL
31D1558X-RAY DIFFRACTION13.08TORSIONAL
32G1558X-RAY DIFFRACTION13.08TORSIONAL
41E1959X-RAY DIFFRACTION13.08TORSIONAL
42H1959X-RAY DIFFRACTION13.08TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 9

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.4-3.53610.4061340.37092708284298
3.5361-3.6970.39381580.35082657281598
3.697-3.89180.34471380.32912686282498
3.8918-4.13560.38781500.31282680283098
4.1356-4.45470.30521210.27552709283098
4.4547-4.90260.30241330.25362703283698
4.9026-5.61110.31421410.26512690283198
5.6111-7.0660.35791520.27942582273494
7.066-48.72010.29761470.21882658280596
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)
12.51010.13440.84571.8613-0.58111.75620.0976-0.18120.6946-0.0330.3252-0.0992-0.45090.1593-0.14630.77720.00840.19020.4985-0.23720.794897.5703-41.021631.8016
22.2241-0.1097-0.35391.8575-0.12143.18280.0609-0.05160.09550.24310.3555-1.8443-0.30970.5599-0.38420.7585-0.02870.08410.6126-0.22181.5837106.5069-4536.4495
31.720.16570.55482.22550.02152.07870.53460.0340.7413-0.8086-0.1467-0.924-0.5455-0.1582-0.10391.00950.16290.48860.6512-0.0509196.4166-46.847224.6264
41.6374-0.0344-0.33432.71370.5591.52640.24990.1682-0.2737-0.2762-0.22860.8899-0.3219-0.44420.02750.62940.0889-0.04110.6811-0.22591.117584.1947-52.690531.0953
53.9529-1.1714-1.61743.0569-1.23154.99020.2607-0.3001-0.33640.25040.7059-0.99730.60380.4367-0.54360.86010.1163-0.09030.4059-0.12860.7941100.2794-55.975544.8205
62.1023-0.5229-0.6972.8070.90212.52370.4498-0.5157-0.1297-0.6147-0.1398-0.0571-0.48010.1213-0.27350.683-0.191-0.12040.69440.01630.714594.7032-27.683758.5719
72.5632-0.4536-0.98511.63910.13363.30110.3911-0.7914-0.1404-0.1558-0.0671-0.3745-0.2442-0.2873-0.2260.6173-0.08930.08060.7557-0.09410.725487.3708-26.485858.2541
81.3222-0.22740.2252.49641.22131.32910.2565-1.1651-0.6302-0.3633-0.2565-0.16950.08680.6717-0.03810.3035-0.6488-0.24951.40790.14050.392890.4929-26.790662.9059
94.31332.41371.54982.88031.57282.3941-0.05870.1316-0.39180.0967-0.04930.0870.4019-0.60490.10230.6182-0.04270.58230.61720.22881.57886.3126-28.387429.0776
100.30110.1392-0.1970.5174-0.05270.13880.1562-0.3249-0.320.2296-0.26730.08280.058-0.149-0.39590.8034-0.2810.4306-0.30160.54041.316996.1975-22.444744.8612
110.2550.6793-0.26581.791-0.67390.27460.0499-0.66710.24720.29330.0648-0.1268-0.47590.2109-0.05441.2165-0.20670.31781.11170.07230.8543106.9665-19.294256.2559
121.0804-0.4796-0.7110.49190.30070.4502-0.0533-0.2829-0.23850.1623-0.17760.1290.15460.178-0.39860.12550.58431.13120.3907-0.24720.7049100.9562-24.901843.6992
130.2290.24250.1420.37540.42920.6409-0.29910.65050.1825-0.5819-0.0074-0.1908-0.11020.14450.11931.0981-0.63911.0160.01990.61291.2819100.0736-22.918532.4608
141.0767-0.15110.36390.45280.50550.88490.5621-0.0461-0.18970.31290.2146-0.0452-0.67710.4925-0.4340.9363-0.0880.48130.6049-0.03291.532109.3398-19.391337.4666
151.1-0.04760.35071.9376-0.03691.21210.49190.46210.52730.1854-0.079-1.3477-0.1870.2711-0.16340.7992-0.00270.24680.5156-0.01161.0869101.1719-25.79841.6325
162.58352.3993.83332.24593.57445.6825-0.0807-0.0193-0.0684-0.103-0.0001-0.2807-0.19920.3420.19441.43070.05220.77820.33630.45631.3457100.5613-16.661436.7153
170.80630.0713-0.37230.3307-0.24211.1493-0.03380.11910.1275-0.10090.1016-0.0214-0.32340.2442-0.24471.17920.1650.88740.5476-0.11920.624192.0079-18.942528.2853
180.6565-0.34190.52130.51910.03060.70110.0513-0.20790.434-0.55920.03-0.1168-0.4027-0.22990.04491.1821-0.02950.32630.7283-0.12020.587396.9288-14.588343.6499
190.316-0.3991-0.33941.2343-0.35931.15330.56450.4346-0.5411-0.59080.3328-0.25860.28710.97220.03080.81090.0471-0.26630.8874-0.64570.6917128.3829-20.054617.8786
202.28880.63990.60221.48290.23511.68260.33720.1852-1.12530.25170.29360.69920.4661-0.1006-0.25410.6028-0.0311-0.34220.66650.07561.3993119.1673-22.98123.3885
211.79620.2597-0.05941.424-0.3920.1050.19990.2354-1.5151-0.6417-0.27751.0056-0.1507-0.75370.19220.8720.1545-0.41270.8826-0.14461.2688112.765-16.162612.9522
220.38730.89130.37121.90650.74142.3970.09160.316-0.22780.0801-0.2248-0.0368-0.02640.3692-0.21460.95820.3272-0.29530.9246-0.62751.0201122.1439-21.48686.8031
230.88460.07410.61310.47870.12841.3805-0.26650.221-0.0778-0.29360.09340.39690.32470.18350.18591.27440.10370.12451.211-0.16491.0046130.8755-14.07735.9865
240.0199-0.0917-0.13691.75650.40430.74280.59990.378-0.1205-0.9676-0.5760.04460.2670.18850.02330.76430.1764-0.23221.3623-0.22740.702123.745-6.39314.402
252.3855-0.8102-0.77121.0584-0.56251.8699-0.376-0.0747-0.0620.39830.6789-0.1635-0.53370.345-0.42970.5667-0.0733-0.18040.67840.01340.5041133.8756-16.358329.4735
262.2985-0.757-1.01150.25910.29020.76830.57370.4970.3635-1.1435-0.0496-0.50790.28750.3817-0.23441.14340.6996-0.5740.5576-0.63661.8718147.8847-35.687822.1363
271.09990.3281-0.08311.2279-0.33450.10120.91730.0555-0.9149-1.0769-0.211-0.28581.05160.1834-0.13211.0190.2076-1.10511.0517-0.10041.4504144.1393-36.937818.5038
282.30990.3681-2.92982.4713-1.40364.0854-1.01580.6272-0.3199-0.6809-0.4485-0.78680.33640.34020.26810.51970.1935-0.13671.7311-0.4791.2331155.4236-36.168220.1417
290.66050.111-0.10770.82170.28830.3123-0.38850.05190.6569-0.23680.22030.4468-0.38990.2269-0.01910.7295-0.19260.11720.70670.5943-0.2038112.643911.204317.0383
300.5433-0.04180.45973.3287-0.37880.4795-0.2848-0.0830.4822-0.01320.13310.7275-0.132-0.2333-0.02270.7289-0.0841-0.31770.54910.42560.2823105.852311.567716.2732
311.8567-1.7897-0.66591.73160.57622.3262-0.13310.19650.1367-0.2212-0.3726-0.1757-0.1034-0.38250.27331.11190.1686-0.43050.6777-0.11411.15387.293636.10917.2254
320.6255-0.0460.30510.61630.26560.2816-0.6389-0.82440.4812-0.0896-0.4356-0.0035-0.3897-0.2060.44010.87570.167-0.27891.2357-0.26411.05588.034529.710526.7278
332.6795-0.53120.32052.56380.77831.2654-0.2607-0.04110.5871-1.0236-0.11120.15570.4196-0.55150.18890.99470.1506-0.23990.9273-0.35670.56687.177429.17615.1541
340.96870.870.06212.66460.41470.3623-0.0391-0.324-0.09180.5235-0.13030.39410.0986-0.44710.26591.4155-0.22540.58091.5503-1.07091.611773.565132.158129.5156
352.26480.00570.51763.1276-0.52292.8436-0.4336-0.7161-0.01910.418-0.1460.4901-0.7017-0.15040.211.3076-0.0897-0.07591.206-0.37231.229484.848739.447726.1483
362.8318-0.21880.1132.31210.18161.87320.5020.2019-0.1351-0.17980.02670.47070.3829-0.1658-0.48950.7301-0.0179-0.21270.68630.10360.906592.295-3.5749.5526
373.8983-0.3477-0.23523.2972-0.94611.38260.5768-0.1423-1.31780.1368-0.76050.03230.13550.25560.10880.6709-0.0127-0.13050.63220.1610.70799.253-10.580813.4601
383.99670.9331-1.06382.99960.75792.182-0.14590.5355-0.2690.38790.35861.09920.619-0.07770.11320.6137-0.132-0.15850.68590.33260.712196.6102-5.730113.1052
393.4911-0.7242-1.10951.38710.41941.6754-0.5071-0.17590.30110.54240.50030.03220.52680.0098-0.0130.6294-0.0567-0.12590.89150.13480.665483.88412.08217.629
401.6606-0.3241-0.54252.38150.17871.2087-0.1764-0.16950.4433-0.6323-0.77820.4747-0.6303-0.27040.64080.68750.1716-0.32260.8118-0.0940.831478.064725.580412.3339
411.1726-0.02790.51221.38950.10240.3441-0.7631-0.044-0.56460.3777-0.20960.87940.3527-0.41040.371.09350.38580.15111.3312-0.04130.711482.249517.720717.3295
422.4661-1.41181.17342.2737-0.26252.3171-0.48760.61091.1334-0.232-0.62020.5092-0.50260.2070.62770.868-0.047-0.34790.94860.01420.857179.952529.32459.0997
431.9994-0.0563-2.19830.14740.41473.3995-0.8104-0.26690.2792-0.2483-0.5540.60880.4357-0.6127-0.43170.7685-0.2223-0.56280.94260.10671.164973.170511.99127.98
441.0995-0.8777-0.90410.70240.70810.7495-0.4564-0.0417-0.27620.3249-0.85470.40670.169-0.62840.42550.705-0.1225-0.57131.38840.03411.353768.682214.398410.6669
450.12280.0060.03170.0479-0.0460.05130.330.36020.5398-0.171-0.04630.06480.031-0.0142-0.05392.07670.5804-0.03261.5877-0.36480.8818126.4506-34.65411.7251
460.06770.1214-0.17310.2123-0.29560.41540.02850.1523-0.2117-0.04640.0904-0.2017-0.21590.03560.11582.2502-0.2841-0.1330.8166-0.3571.2338134.2709-42.817417.4343
470.0663-0.13610.03380.3322-0.15240.1710.1073-0.1733-0.0720.0788-0.2005-0.02330.0038-0.05680.0851.70640.2081-0.73580.9208-0.58232.219138.0739-48.275632.5644
482.26-0.1216-0.00861.70420.540.1636-0.2885-0.09850.02410.2271-1.0296-0.2862-0.2671-0.12040.47181.305-0.2094-0.3460.8074-0.10021.0089130.3711-40.654320.0327
491.2213-0.03170.17370.66350.57880.7328-0.650.9471-0.1921-0.1839-0.69660.3682-0.514-0.0610.55171.752-0.0310.18091.1490.13920.9848121.8868-42.698914.2209
501.16650.2839-0.11420.0683-0.07581.2792-0.14150.420.1131-0.08560.104-0.23190.0843-0.3202-0.01191.2208-0.0330.15450.9982-0.07231.8041121.1252-48.771624.3919
511.6146-0.0880.62831.10140.46030.50630.7707-0.5445-0.3798-0.43660.3555-0.24950.03340.1133-0.30070.98980.2781-0.2021.3163-0.09971.2425127.3904-27.680813.9041
520.67510.3182-0.69332.0708-0.66921.2905-0.4994-0.4434-0.03290.1026-0.95980.0538-0.3251-0.53470.73331.19410.1564-0.4050.7719-0.24311.5931128.5899-47.369322.0877
530.02620.0242-0.01730.0935-0.06580.04780.0450.3728-0.2041-0.35650.09360.02760.27740.0880.00022.21410.1331-0.69951.1502-0.54081.0389122.8408-44.86044.3895
541.89561.2837-0.0122.37121.02772.290.2974-0.4613-0.1570.3506-0.37510.0538-0.0870.6875-0.00261.52320.4050.06231.3736-0.27571.5092134.9328-51.027417.5284
550.9284-0.3339-0.2682.45690.00520.9485-0.06160.1702-0.0199-0.12820.2467-0.1287-0.04910.0861-0.24130.5036-0.01180.07090.595-0.16060.572599.6505-77.333422.6721
562.20920.0086-1.30680.7683-0.14752.2156-0.1951-0.1722-0.2882-1.0871-0.11080.48350.3480.1890.09321.4995-0.00930.47940.8727-0.2851.5036110.4651-102.30251.9807
570.5325-0.2904-0.23142.1845-0.15551.69180.023-0.44810.6966-1.42090.3923-1.1247-0.03260.4904-0.32151.5342-0.12080.49751.1313-0.35921.7947114.1767-100.46031.8409
580.9377-0.78050.85951.6540.26261.7464-1.09561.4552-0.3918-0.64580.061-0.9383-0.8391-0.22110.14262.11440.01910.94011.10350.00451.445105.1919-61.27591.7571
592.35991.24580.72711.197-0.03180.58050.7095-0.0909-0.1781-1.00150.0488-1.2714-1.01970.12850.35191.6769-0.0471.00260.7946-0.15371.1785105.9158-59.484610.6175
600.3362-0.2462-0.30530.23710.38930.8189-0.21810.42130.8548-0.25190.2378-0.38810.25480.1425-0.02472.3831-0.27650.37561.4663-0.14512.4699118.0692-81.1629-7.5473
610.4272-0.3282-0.09440.341-0.15840.61560.5890.1347-0.3518-0.1360.50130.33460.17450.2374-0.3742.32290.14910.36121.13520.22061.7095106.5601-100.7197-6.9887
620.0636-0.12530.06250.5893-0.59140.71920.52250.11270.4135-0.23080.39860.0521-0.27580.2605-0.28252.40860.41390.39021.386-0.55721.4672105.7-84.0087-6.562
631.15710.1917-0.35420.2580.20850.47490.05570.17420.0425-0.114-0.1211-0.2361-0.3086-0.0316-0.36291.814-0.28761.44771.471-0.39582.2295122.8417-82.92811.5087
640.5560.30070.59140.1960.22310.56970.83930.97410.0274-0.0375-0.1313-0.1202-0.28790.1883-0.32062.34870.0040.9331.5263-0.51232.1113109.3296-83.1043-13.6542
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 21 )A0
2X-RAY DIFFRACTION2chain 'A' and (resid 22 through 55 )A0
3X-RAY DIFFRACTION3chain 'A' and (resid 56 through 100 )A0
4X-RAY DIFFRACTION4chain 'A' and (resid 101 through 158 )A0
5X-RAY DIFFRACTION5chain 'A' and (resid 159 through 171 )A0
6X-RAY DIFFRACTION6chain 'A' and (resid 172 through 215 )A0
7X-RAY DIFFRACTION7chain 'A' and (resid 216 through 237 )A0
8X-RAY DIFFRACTION8chain 'A' and (resid 238 through 269 )A0
9X-RAY DIFFRACTION9chain 'B' and (resid 0 through 5 )B0
10X-RAY DIFFRACTION10chain 'B' and (resid 6 through 11 )B0
11X-RAY DIFFRACTION11chain 'B' and (resid 12 through 19 )B0
12X-RAY DIFFRACTION12chain 'B' and (resid 20 through 30 )B0
13X-RAY DIFFRACTION13chain 'B' and (resid 31 through 41 )B0
14X-RAY DIFFRACTION14chain 'B' and (resid 42 through 52 )B0
15X-RAY DIFFRACTION15chain 'B' and (resid 53 through 77 )B0
16X-RAY DIFFRACTION16chain 'B' and (resid 78 through 83 )B0
17X-RAY DIFFRACTION17chain 'B' and (resid 84 through 90 )B0
18X-RAY DIFFRACTION18chain 'B' and (resid 91 through 97 )B0
19X-RAY DIFFRACTION19chain 'C' and (resid 1 through 12 )C0
20X-RAY DIFFRACTION20chain 'C' and (resid 13 through 55 )C0
21X-RAY DIFFRACTION21chain 'C' and (resid 56 through 84 )C0
22X-RAY DIFFRACTION22chain 'C' and (resid 85 through 100 )C0
23X-RAY DIFFRACTION23chain 'C' and (resid 101 through 133 )C0
24X-RAY DIFFRACTION24chain 'C' and (resid 134 through 158 )C0
25X-RAY DIFFRACTION25chain 'C' and (resid 159 through 182 )C0
26X-RAY DIFFRACTION26chain 'C' and (resid 183 through 216 )C0
27X-RAY DIFFRACTION27chain 'C' and (resid 217 through 242 )C0
28X-RAY DIFFRACTION28chain 'C' and (resid 243 through 269 )C0
29X-RAY DIFFRACTION29chain 'D' and (resid 1 through 76 )D0
30X-RAY DIFFRACTION30chain 'D' and (resid 77 through 108 )D0
31X-RAY DIFFRACTION31chain 'D' and (resid 109 through 135 )D0
32X-RAY DIFFRACTION32chain 'D' and (resid 136 through 150 )D0
33X-RAY DIFFRACTION33chain 'D' and (resid 151 through 175 )D0
34X-RAY DIFFRACTION34chain 'D' and (resid 176 through 185 )D0
35X-RAY DIFFRACTION35chain 'D' and (resid 186 through 199 )D0
36X-RAY DIFFRACTION36chain 'E' and (resid 2 through 38 )E0
37X-RAY DIFFRACTION37chain 'E' and (resid 39 through 72 )E0
38X-RAY DIFFRACTION38chain 'E' and (resid 73 through 101 )E0
39X-RAY DIFFRACTION39chain 'E' and (resid 102 through 122 )E0
40X-RAY DIFFRACTION40chain 'E' and (resid 123 through 160 )E0
41X-RAY DIFFRACTION41chain 'E' and (resid 161 through 186 )E0
42X-RAY DIFFRACTION42chain 'E' and (resid 187 through 201 )E0
43X-RAY DIFFRACTION43chain 'E' and (resid 202 through 223 )E0
44X-RAY DIFFRACTION44chain 'E' and (resid 224 through 242 )E0
45X-RAY DIFFRACTION45chain 'F' and (resid 0 through 5 )F0
46X-RAY DIFFRACTION46chain 'F' and (resid 6 through 11 )F0
47X-RAY DIFFRACTION47chain 'F' and (resid 12 through 20 )F0
48X-RAY DIFFRACTION48chain 'F' and (resid 21 through 30 )F0
49X-RAY DIFFRACTION49chain 'F' and (resid 31 through 41 )F0
50X-RAY DIFFRACTION50chain 'F' and (resid 42 through 51 )F0
51X-RAY DIFFRACTION51chain 'F' and (resid 52 through 61 )F0
52X-RAY DIFFRACTION52chain 'F' and (resid 62 through 83 )F0
53X-RAY DIFFRACTION53chain 'F' and (resid 84 through 90 )F0
54X-RAY DIFFRACTION54chain 'F' and (resid 91 through 98 )F0
55X-RAY DIFFRACTION55chain 'G' and (resid 2 through 108 )G0
56X-RAY DIFFRACTION56chain 'G' and (resid 109 through 145 )G0
57X-RAY DIFFRACTION57chain 'G' and (resid 146 through 198 )G0
58X-RAY DIFFRACTION58chain 'H' and (resid 4 through 34 )H0
59X-RAY DIFFRACTION59chain 'H' and (resid 35 through 108 )H0
60X-RAY DIFFRACTION60chain 'H' and (resid 109 through 132 )H0
61X-RAY DIFFRACTION61chain 'H' and (resid 133 through 147 )H0
62X-RAY DIFFRACTION62chain 'H' and (resid 148 through 171 )H0
63X-RAY DIFFRACTION63chain 'H' and (resid 172 through 188 )H0
64X-RAY DIFFRACTION64chain 'H' and (resid 189 through 239 )H0

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