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- PDB-7n2q: AS4.3-YEIH-HLA*B27 -

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Basic information

Entry
Database: PDB / ID: 7n2q
TitleAS4.3-YEIH-HLA*B27
Components
  • (AS4.3 T cell receptor ...) x 2
  • Beta-2-microglobulin
  • Human leukocyte antigen B27
  • YeiH protein
KeywordsIMMUNE SYSTEM / TCR MHC HLA-B27
Function / homology
Function and homology information


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 / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / cellular response to iron ion ...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 / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / cellular response to iron ion / Endosomal/Vacuolar pathway / lumenal side of endoplasmic reticulum membrane / 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 / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / external side of plasma membrane / Golgi membrane / lysosomal membrane / signaling receptor binding / focal adhesion / Neutrophil degranulation / 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 alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / : / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / : / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
MHC class I antigen / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
Escherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsYang, X. / Jude, K.M. / Garcia, K.C.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)5R01AI103867 United States
CitationJournal: Nature / Year: 2022
Title: Autoimmunity-associated T cell receptors recognize HLA-B*27-bound peptides.
Authors: Yang, X. / Garner, L.I. / Zvyagin, I.V. / Paley, M.A. / Komech, E.A. / Jude, K.M. / Zhao, X. / Fernandes, R.A. / Hassman, L.M. / Paley, G.L. / Savvides, C.S. / Brackenridge, S. / Quastel, M. ...Authors: Yang, X. / Garner, L.I. / Zvyagin, I.V. / Paley, M.A. / Komech, E.A. / Jude, K.M. / Zhao, X. / Fernandes, R.A. / Hassman, L.M. / Paley, G.L. / Savvides, C.S. / Brackenridge, S. / Quastel, M.N. / Chudakov, D.M. / Bowness, P. / Yokoyama, W.M. / McMichael, A.J. / Gillespie, G.M. / Garcia, K.C.
History
DepositionMay 29, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 7, 2022Provider: repository / Type: Initial release
Revision 1.1Dec 21, 2022Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Jan 4, 2023Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
D: AS4.3 T cell receptor alpha chain
F: AS4.3 T cell receptor beta chain
A: Human leukocyte antigen B27
B: Beta-2-microglobulin
C: YeiH protein
E: AS4.3 T cell receptor alpha chain
G: AS4.3 T cell receptor beta chain
H: Human leukocyte antigen B27
I: Beta-2-microglobulin
J: YeiH protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)191,42023
Polymers189,43210
Non-polymers1,98813
Water1,26170
1
D: AS4.3 T cell receptor alpha chain
F: AS4.3 T cell receptor beta chain
A: Human leukocyte antigen B27
B: Beta-2-microglobulin
C: YeiH protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,4769
Polymers94,7165
Non-polymers7604
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: AS4.3 T cell receptor alpha chain
G: AS4.3 T cell receptor beta chain
H: Human leukocyte antigen B27
I: Beta-2-microglobulin
J: YeiH protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,94414
Polymers94,7165
Non-polymers1,2289
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)54.977, 97.412, 175.484
Angle α, β, γ (deg.)90.000, 92.325, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1chain "A"
d_2ens_1chain "H"
d_1ens_2(chain "B" and resid 1 through 99)
d_2ens_2chain "I"
d_1ens_3chain "C"
d_2ens_3chain "J"
d_1ens_4chain "D"
d_2ens_4(chain "E" and (resid 2 through 202 or resid 203 through 204))
d_1ens_5(chain "F" and resid 4 through 241)
d_2ens_5(chain "G" and resid 4 through 241)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLYPROF1 - 276
d_21ens_1GLYPROQ1 - 276
d_11ens_2ILEMETG2 - 100
d_21ens_2ILEMETR1 - 99
d_11ens_3LEUPHEH1 - 9
d_21ens_3LEUPHES1 - 9
d_11ens_4LYSPROA1 - 201
d_12ens_4NAGNAGB
d_13ens_4NAGNAGC
d_21ens_4LYSPROI1 - 201
d_22ens_4NAGNAGJ
d_23ens_4NAGNAGK
d_11ens_5VALGLYD1 - 238
d_21ens_5VALGLYM1 - 238

NCS ensembles :
ID
ens_1
ens_2
ens_3
ens_4
ens_5

NCS oper:
IDCodeMatrixVector
1given(-0.998834108168, 0.0322566264658, 0.0359156568708), (-0.0381497387598, -0.983322983811, -0.177821559272), (0.0295807672647, -0.178984411495, 0.983407117449)25.1896501777, -11.7842865317, 85.6154546454
2given(-0.997695587904, 0.0523998104151, 0.04310189955), (-0.0600233997916, -0.977828974686, -0.200618263731), (0.0316339272587, -0.202743079125, 0.978720868539)25.1804050726, -11.8284255169, 85.8683098563
3given(-0.999469739359, 0.0199556677793, 0.0257295827625), (-0.0244923720699, -0.981436862958, -0.190215161693), (0.0214560904183, -0.190744476593, 0.981405207258)25.2983549386, -11.4091535961, 85.4079762566
4given(-0.999616728101, 0.0112463964777, 0.0252965504993), (-0.0170886489306, -0.969569098132, -0.244220683041), (0.0217801510239, -0.244559363987, 0.969389675264)25.2508387214, -10.6779387517, 84.6235562821
5given(-0.999922442317, 0.00228050882178, 0.0122437180323), (-0.00515627417751, -0.970683848981, -0.240304552939), (0.0113367626926, -0.240349047441, 0.97062032392)25.2321422358, -11.0661979471, 85.1417515988

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Components

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AS4.3 T cell receptor ... , 2 types, 4 molecules DEFG

#1: Protein AS4.3 T cell receptor alpha chain


Mass: 22399.701 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Protein AS4.3 T cell receptor beta chain


Mass: 27272.215 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Protein , 2 types, 4 molecules AHBI

#3: Protein Human leukocyte antigen B27 / HLA-B27


Mass: 32086.250 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli) / References: UniProt: A3F718
#4: Protein Beta-2-microglobulin


Mass: 11879.356 Da / Num. of mol.: 2 / Fragment: UNP residues 21-119
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli (E. coli) / References: UniProt: P61769

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Protein/peptide / Sugars , 2 types, 8 molecules CJ

#5: Protein/peptide YeiH protein


Mass: 1078.413 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Escherichia coli (E. coli)
#6: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 77 molecules

#7: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO4
#8: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 70 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.48 Å3/Da / Density % sol: 50.36 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 25% PEG3350 with 0.2M Ammonium sulfate and 0.1M BIS-TRIS pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-1 / Wavelength: 0.97946 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 19, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97946 Å / Relative weight: 1
ReflectionResolution: 2.7→48.71 Å / Num. obs: 49539 / % possible obs: 97.4 % / Redundancy: 3.4 % / Biso Wilson estimate: 60.1 Å2 / CC1/2: 0.938 / Net I/σ(I): 2.7
Reflection shellResolution: 2.7→2.79 Å / Num. unique obs: 4552 / CC1/2: 0.346

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Processing

Software
NameVersionClassification
PHENIX1.19.1_4122+SVNrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5KSB 1JGE

5ksb

1jge


Resolution: 2.7→47.42 Å / SU ML: 0.4019 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.4083
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.264 2001 4.04 %
Rwork0.2134 47470 -
obs0.2155 49471 97.01 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 77.17 Å2
Refinement stepCycle: LAST / Resolution: 2.7→47.42 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13219 0 122 70 13411
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00213670
X-RAY DIFFRACTIONf_angle_d0.524118583
X-RAY DIFFRACTIONf_chiral_restr0.04011993
X-RAY DIFFRACTIONf_plane_restr0.00372436
X-RAY DIFFRACTIONf_dihedral_angle_d12.48115008
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2FX-RAY DIFFRACTIONTorsion NCS0.902674852099
ens_2d_2GX-RAY DIFFRACTIONTorsion NCS0.968548365154
ens_3d_2HX-RAY DIFFRACTIONTorsion NCS0.253952559572
ens_4d_2AX-RAY DIFFRACTIONTorsion NCS2.20771751368
ens_5d_2DX-RAY DIFFRACTIONTorsion NCS0.81721534694
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.770.341420.3063367X-RAY DIFFRACTION96.61
2.77-2.840.371390.29683268X-RAY DIFFRACTION95.03
2.84-2.930.32961420.28193426X-RAY DIFFRACTION97.83
2.93-3.020.31191500.27983407X-RAY DIFFRACTION98.4
3.02-3.130.3951460.27853422X-RAY DIFFRACTION98.05
3.13-3.250.34431330.25993440X-RAY DIFFRACTION98.19
3.25-3.40.2871460.23993389X-RAY DIFFRACTION97.6
3.4-3.580.27581480.23513362X-RAY DIFFRACTION96.99
3.58-3.810.29161360.22573294X-RAY DIFFRACTION94.91
3.81-4.10.25151390.20193462X-RAY DIFFRACTION98.5
4.1-4.510.23281430.17173424X-RAY DIFFRACTION97.97
4.51-5.160.21221500.16893393X-RAY DIFFRACTION96.83
5.16-6.50.25011390.1983386X-RAY DIFFRACTION95.76
6.5-47.420.20031480.18263430X-RAY DIFFRACTION95.62
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)
10.48562093507-0.1116857348340.3554775810040.0796129007444-0.1401439257450.335332624125-0.204205860232-0.368344655194-0.652847867879-0.0784448031655-0.0752293313757-0.2414521177820.13458923156-0.0333400395521-0.06917143440270.367554714681-0.04582848533960.1390275979180.2933443775680.007174240058680.6390310551114.7314314478-16.2417685370.283038926288
20.0891739594039-0.006421209172310.07397404224550.0622723304692-0.0715477526360.0435737012546-0.08779927130590.0734236154776-0.01392451653240.1010618447680.206305987672-0.0735661010340.268010979724-0.0262066338972-0.05301992775681.283978952820.1216606794670.5865198237740.650584554485-0.1270589562071.1076294760141.2040341138-15.7375774154-23.3352055861
30.01696684301560.01318564291-0.02954296681390.179665025192-0.2256107777360.303435570979-0.357595898510.226527958638-0.2023243629770.160965916314-0.193730797971-0.007700002342110.4638031158280.266416217443-0.0292920880931.24148983940.1073791344330.427168519060.683033953897-0.1068169557640.97558501322641.1364155291-16.6270799789-23.0348322404
40.1199524306950.173771734084-0.1883814193980.070528274028-0.1552450575110.164869187126-0.1136070567170.2136393325230.0216064918096-0.0742431868790.125355629724-0.0458644574263-0.0926286752314-0.1438498733982.06133718783E-50.2917901346490.01763101164650.02714863828210.3301627979730.04842603760060.31907808499310.91389068935.69860427258-3.36183318356
50.0314079516183-0.01438252426710.007464023022850.0327487294499-0.02029515420350.0209227958034-0.111609335071-0.151655589976-0.212193930454-0.08829223221980.00691767258052-0.140101763630.1742987543910.0970926275816-2.11533616777E-50.421094902961-0.04356949805190.06535705477450.57718896741-0.07985456787360.41227026165232.74927646878.27805491238-16.2103217996
60.05119110741180.02279813805380.04771708775070.152987929513-0.1224679765480.213128990626-0.460093852551-0.121555921063-0.378445922032-0.2468934060650.0471903185667-0.1191888565150.445975486472-0.288935834555-0.5051800789410.336461632083-0.1999013170431.044105775790.701782507542-0.5016921574990.32693359634631.1964359207-8.15840023437-28.5912689633
7-0.001768216361020.01069422180470.008065750318890.002115869802770.003988330598020.0107106153879-0.115480246354-0.00383279514983-0.1062308729950.181757611258-0.131461360296-0.05555342000490.02659048466730.07553545213276.43116832326E-50.879824599950.07034914188320.1697776620880.770075324864-0.009234465616630.88251929886539.16583937750.850061450905-11.8960115542
80.05536388510610.04402181403610.04280244506790.03117759517910.04513943956470.215083796973-0.2582556439240.0718829680635-0.168551700702-0.173626518105-0.0009597329953450.02242844096180.101227609672-0.261183705184-0.1714921794030.756540958585-0.1177230791680.3194338924260.62485961501-0.2605181482350.67287963690630.40757305262.089987642-28.724446658
90.6275587137830.04038596003170.004157111054610.0797201583079-0.06948463195550.2215331236610.0382063454315-0.05902521774840.00929656958720.160541893387-0.1171650814060.0705085853697-0.07565817051320.0570725122629-1.03206318512E-50.381271096415-0.0835105678609-0.01439315370890.4527089661550.02315024110140.319652428092-10.652162701-7.7458760777718.2829420097
100.4101928293160.4388510208120.06834105792180.089111909585-0.07294623134720.0916714385958-0.0005789951407760.0622306722162-0.1034199122090.01979830931020.09212619093520.09125015908820.04756201553960.03666453315920.004321366226540.374403055417-0.03888042659820.03267063114820.3580421515860.02423126438560.435850088293-15.8534373074-18.656383899416.704473555
110.0308942388612-0.0336763036194-0.03702501112850.03038984710550.01390337557560.03707736041760.217114894063-0.0031958128670.1158145011350.2480136740940.006912996431210.3999855272340.10621025888-0.04975391912880.0007432150179490.545938924192-0.164811012216-0.02577607105850.5849001394490.117944169360.536871920457-35.3443769268-26.36258754635.7577601633
120.003998454313250.03942160268740.0150591703750.04198404785680.02798307771620.01519470580370.08771082723060.4134769644680.137863231833-0.0142773962813-0.1511083991430.202314935835-0.157568543499-0.1282475760830.0001851779214350.410437990395-0.02074100611440.01751969724080.571503304551-0.01360167829280.671867428486-31.0223713922-6.6498786838527.0079294689
130.0278234210188-0.0498017119078-0.01375168924180.0299819440052-0.006067898726780.008407610544940.09023749537720.0333020030880.04431517232740.37533043864-0.2756817660020.2668925478230.1240800266750.180977522729-0.001794213133870.866997015371-0.07919325989220.228568442910.509855597132-0.08194765280040.454811186595-25.2008060982-10.511075482941.8905691932
140.000964264418943-0.00725021266754-0.00326022264290.001048093945980.01283641233390.008989485421160.1570457277070.2563194615940.3445719417440.152874144742-0.0349700808280.266891529448-0.1178743231610.00474507379567-5.61948577343E-60.727920801395-0.04653529145410.1941592702050.5584089650070.00414037251370.473085519914-26.61934953861.2551855601630.8740485239
150.004666016145030.00767240173861-0.002658231552590.005843114021450.004400418951490.00474717217393-0.0994061881727-0.057048103791-0.02335679604650.109835395838-0.129203276565-0.102268284947-0.07925314481460.01876415106250.0002351828753761.25891497411-0.073984138110.1286518748770.686920551454-0.2129170708360.696294301803-22.93967236312.8813740700741.6423951735
160.007059616300480.0101461303135-0.01297103768160.00979733168702-0.007331279397080.01297224773470.0397251225411-0.0267222465390.06455336953420.0263865423253-0.1841395882730.0531598949011-0.1285921434260.06361441784086.72199337068E-50.574749590769-0.0550035621375-0.07506917939090.509197063229-0.07756044536310.550296271891-21.4593725314-9.7119837650320.6362043841
170.001568622223520.0195556317088-0.04353372695740.0106451700265-0.006907298267990.04830654288430.304313740951-0.1183221806310.1242609531570.330759433159-0.0531374456740.0181461983503-0.271980755536-0.270959161997-0.0002349998687740.75463994737-0.08790001354780.09784604047010.514040281918-0.002142062113940.387586212316-28.7396055678-2.1955815613437.4727818684
180.0476095039102-0.02172436431630.01723238413350.0311997419601-0.001434175307080.106285610881-0.0595065376117-0.0394241781487-0.0309458004917-0.0154355488689-0.0953879902027-0.0236998592567-0.01177019618170.0562814257503-0.1353969437870.742027544310.02019965926350.4873417273130.5255065585530.09630566755230.593360091148-35.6841030015-7.5336007362241.0589137622
190.01565316439050.01844604411850.002332265124920.00245459995885-0.00194557718422-0.003778223321720.0329585621752-0.03134826445050.0121773297372-0.226949286714-0.179105171582-0.0481389436940.0342133656919-0.09488145562841.4000962733E-50.426412370151-0.0221479689403-0.03479432345360.4575423600370.03562693476190.41530808392-5.40497909765-9.2471297641110.5279946519
200.05749564835230.040702103880.05621690194170.1586364590860.1585044909210.171972530961-0.01988153437880.01872038358680.0940308700326-0.03754635296220.01357241150880.0607322729671-0.1804788191160.0136188545315-1.55545568729E-50.3043003498310.00645395161209-0.03926120818040.3167092118420.009882741662180.4255256708310.43134400664.7344268905689.2280565258
210.0237869259845-0.00395836554479-0.0312521886466-0.001603018949770.006698212341120.0416235162443-0.1549948001930.133671374660.336154246326-0.104416255848-0.0433285308584-0.249909390339-0.07664903269990.007708364831971.34257803126E-60.769689259732-0.119979371428-0.2959370616230.4868604419170.05565258461571.03231985705-16.075116376110.110370118662.4413343739
220.00417638221546-0.017857917033-0.0217762450270.04917373893810.06047444626890.0756754250461-0.349234507046-0.1729055975440.453754016599-0.115457216676-0.0633880233660.0666439898606-0.0830418422364-0.160234435604-4.32694643476E-50.674320108189-0.0903694584127-0.214901227830.548050350914-0.01790561284020.730542299788-17.04551581429.983419781368.8783533341
230.1673418593450.0812674211910.169525806050.372874972348-0.1960880121690.174299505307-0.00109172788679-0.102533386742-0.25014718917-0.09291047950050.00189606853452-0.111792274812-0.0221880861568-0.049259046211-1.71695211636E-50.329860581751-0.00949935510755-0.002908456239950.319427238696-0.03683006823640.4383519834511.7929620032-16.388883589679.5085648808
240.112791423879-0.1237634240640.007632019205470.2539789994740.09438552637540.158972931599-0.008789159983020.06326421826850.0219930598613-0.8021357874610.1250543640450.3734201592240.1137326294150.02013550149930.02016838874970.998024853176-0.147755962769-0.2321938538270.5098822334260.03098776805660.672860308528-7.38198402297-2.6174518662859.8221864486
250.149395858507-0.1172287226210.1897060911850.11369492901-0.07759092886130.1982895816660.0210110441477-0.0394566872963-0.0716437993558-0.0293304358774-0.02023494786730.057409939197-0.0213407023777-0.1853362752381.50314726021E-60.318294706164-0.03298332908270.001708091552120.4148908281370.04276143869340.38336985050735.7489201926-9.13352890104105.124237696
26-0.00411355912670.07122914173570.004726285989270.09380954828770.03233032753820.0455829725858-0.02441630661110.1446637490330.1587368192510.0751362565255-0.00579467499199-0.136251878961-0.165921444215-0.219675824923-2.14516980243E-60.4048350943480.02024033819930.01399414854070.3613696684460.05655784999460.36764080860138.85305538313.434762577593.5494001463
270.2705717316910.251793055114-0.06057136594160.4536784974520.001844258917820.1345282496180.03285712084950.1471631457580.222890500738-0.00623351532361-0.01263121617310.2102314488840.02254670415860.2399781092780.04052364646760.4201944846910.0031610067013-0.03118296635550.605747750625-0.1275664885330.30731408294555.5837334158.43092522899123.523412417
28-0.006124460671210.03301731576020.003522915578710.04248852674560.0132040428320.0121858034864-0.224795285491-0.0654075095467-0.2614682450220.424790914920.065597844671-0.107009514848-0.09312461966590.09687352428930.00020066543310.487865990892-0.0193192584813-0.06968245248010.878214193399-0.09947708410480.44474142869557.1068756962-8.86789677899113.378319029
290.0236014969112-0.009771828849370.01158402749120.01496412739110.01839377778330.0191565069703-0.2388122016360.0935195274152-0.125577381180.09880627894690.0498863317954-0.2562180358280.153661512522-0.133086273519-0.002755122570840.5825990983150.120868740601-0.2323574654780.5356555108430.02366777831150.4578623649851.5989892856-8.27147133716128.205687308
300.09020161185410.02354778788870.05113500507370.01134454918740.01257794168920.0371253257947-0.198885237630.0530647345783-0.2330344102520.4149361924320.383714185622-0.02650371868340.2586921746910.0286405352682-0.00322741894940.8317366640790.13207944035-0.1267695066220.4372157180770.08432731517050.56694923103353.0986575611-17.7607658028114.911654758
310.00454897986602-0.003755693661830.004495128621420.002809416543970.0001542387822930.00871608861316-0.0171322443905-0.0176973909509-0.07690242176340.0274976412921-0.0551775772966-0.1154476439270.0272968088027-0.041046188453-1.97162608662E-51.506586202960.321669357649-0.3051538543080.836009479937-0.194164656370.55256716044555.5115501096-23.8568149353127.021442723
326.34746344045E-6-0.004483027811130.0002965127741280.00804310807096-0.00304971453293-0.0003431077886580.01665108881360.0480308814909-0.07975498410380.04091291729730.02595744095320.00973960485479-0.0327833375763-0.01379157760397.13065507907E-60.719605854055-0.0510378958563-0.01252368164180.6744996711260.1029224375950.83541337059245.1556408105-19.3262996613123.542036318
330.100268126651-0.132779758503-0.06621319610340.1721642404520.0650030625270.0355519431870.4138183486250.0249337669331-0.0238007990074-0.1974571006040.136339966412-0.2297582951940.08402029185820.04211968755330.01893614782870.404489712515-0.041443093169-0.1519845498260.411249110974-0.006629148790820.52049304014347.6206926277-8.80895870626115.443026069
340.0017424737078-0.006364969653720.003029765122780.001686397438590.001880260835250.00427730097027-0.0378238509213-0.00990380408062-0.0759679710349-0.00526972380084-0.101674037061-0.0910062375398-0.05927860988390.01685939906-8.90937932747E-51.354202485430.1958065161540.06172322073541.086945135020.3129904941280.6161773049359.3931374739-16.7499404705137.15643605
350.0105573311723-0.003801173706560.0101753316445-0.000410977113471-0.00607427518150.02257108280180.003030974307970.0120717847539-0.033771457963-0.00521419885581-0.03845184351360.0875828065995-0.01062290526130.0630585812397-0.004853672511940.8740041412430.173144029566-0.3717543521050.748621055268-0.1335136921210.70563720231857.6115187517-17.760000953119.030645705
360.0074169829417-0.007008722490130.01564109216020.02732586864210.01902425247530.007478011149120.0996505256364-0.1430309335230.00748291043083-0.181472250034-0.337842523829-0.2682254771820.01404079137450.143225948114.07040545232E-50.5763211031330.160952248077-0.1840985232080.735482555659-0.0391910038690.57312966880262.3532157713-13.3616342291120.565286652
370.00228837415122-0.00099917949849-0.001631593959410.01263236810030.007828544101570.00434605211533-0.185355137093-0.1913796584020.1361733490990.01433892935550.0007663288260070.02522954021390.0236193485414-0.155710278049-1.6197142067E-50.576633324636-0.0361584838963-0.02550635479230.457649456157-0.03853096100810.48500563332930.7829681387-4.2005730977897.372209471
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'D' and (resid 2 through 110 )DA2 - 1101 - 109
22chain 'D' and (resid 111 through 152 )DA111 - 152110 - 151
33chain 'D' and (resid 153 through 202 )DA153 - 202152 - 201
44chain 'F' and (resid 4 through 108 )FD4 - 1081 - 105
55chain 'F' and (resid 109 through 128 )FD109 - 128106 - 125
66chain 'F' and (resid 129 through 172 )FD129 - 172126 - 169
77chain 'F' and (resid 173 through 187 )FD173 - 187170 - 184
88chain 'F' and (resid 188 through 241 )FD188 - 241185 - 238
99chain 'A' and (resid 1 through 118 )AF1 - 1181 - 118
1010chain 'A' and (resid 119 through 197 )AF119 - 197119 - 197
1111chain 'A' and (resid 198 through 276 )AF198 - 276198 - 276
1212chain 'B' and (resid 0 through 11 )BG0 - 111 - 12
1313chain 'B' and (resid 12 through 30 )BG12 - 3013 - 31
1414chain 'B' and (resid 31 through 41 )BG31 - 4132 - 42
1515chain 'B' and (resid 42 through 51 )BG42 - 5143 - 52
1616chain 'B' and (resid 52 through 61 )BG52 - 6153 - 62
1717chain 'B' and (resid 62 through 90 )BG62 - 9063 - 91
1818chain 'B' and (resid 91 through 99 )BG91 - 9992 - 100
1919chain 'C' and (resid 1 through 9 )CH1 - 91 - 9
2020chain 'E' and (resid 2 through 110 )EI2 - 1101 - 109
2121chain 'E' and (resid 111 through 137 )EI111 - 137110 - 136
2222chain 'E' and (resid 138 through 202 )EI138 - 202137 - 201
2323chain 'G' and (resid 4 through 123 )GM4 - 1231 - 120
2424chain 'G' and (resid 124 through 243 )GM124 - 243121 - 240
2525chain 'H' and (resid 1 through 103 )HQ1 - 1031 - 103
2626chain 'H' and (resid 104 through 162 )HQ104 - 162104 - 162
2727chain 'H' and (resid 163 through 276 )HQ163 - 276163 - 276
2828chain 'I' and (resid 1 through 11 )IR1 - 111 - 11
2929chain 'I' and (resid 12 through 30 )IR12 - 3012 - 30
3030chain 'I' and (resid 31 through 41 )IR31 - 4131 - 41
3131chain 'I' and (resid 42 through 46 )IR42 - 4642 - 46
3232chain 'I' and (resid 47 through 51 )IR47 - 5147 - 51
3333chain 'I' and (resid 52 through 71 )IR52 - 7152 - 71
3434chain 'I' and (resid 72 through 77 )IR72 - 7772 - 77
3535chain 'I' and (resid 78 through 84 )IR78 - 8478 - 84
3636chain 'I' and (resid 85 through 99 )IR85 - 9985 - 99
3737chain 'J' and (resid 1 through 9 )JS1 - 91 - 9

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