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- PDB-6puh: Structure of human MAIT A-F7 TCR in complex with human MR1-Ribity... -

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Basic information

Entry
Database: PDB / ID: 6puh
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-Ribityl-less
Components
  • Beta-2-microglobulin
  • Human TCR alpha chain
  • Human TCR beta chain
  • Major histocompatibility complex class I-related gene protein
KeywordsIMMUNE SYSTEM / MAIT / MR1 / Metablite presentation
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 / beta-2-microglobulin binding / antigen processing and presentation of peptide antigen via MHC class I / T cell receptor binding / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / beta-2-microglobulin binding / antigen processing and presentation of peptide antigen via MHC class I / T cell receptor binding / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex / cellular response to iron(III) ion / MHC class II protein complex / negative regulation of forebrain neuron differentiation / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / regulation of erythrocyte differentiation / HFE-transferrin receptor complex / response to molecule of bacterial origin / MHC class I peptide loading complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / MHC class I protein complex / positive regulation of T cell activation / peptide antigen binding / positive regulation of receptor-mediated endocytosis / negative regulation of neurogenesis / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / multicellular organismal-level iron ion homeostasis / specific granule lumen / phagocytic vesicle membrane / recycling endosome membrane / Interferon gamma signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / MHC class II protein complex binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / positive regulation of cellular senescence / tertiary granule lumen / DAP12 signaling / T cell differentiation in thymus / negative regulation of neuron projection development / ER-Phagosome pathway / protein refolding / early endosome membrane / defense response to Gram-negative bacterium / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / defense response to Gram-positive bacterium / immune response / endoplasmic reticulum lumen / Amyloid fiber formation / Golgi membrane / lysosomal membrane / innate immune response / external side of plasma membrane / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : ...MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Chem-OYG / Beta-2-microglobulin / Major histocompatibility complex class I-related protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.88 Å
AuthorsAwad, W. / Keller, A.N. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Nat.Immunol. / Year: 2020
Title: The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Authors: Awad, W. / Ler, G.J.M. / Xu, W. / Keller, A.N. / Mak, J.Y.W. / Lim, X.Y. / Liu, L. / Eckle, S.B.G. / Le Nours, J. / McCluskey, J. / Corbett, A.J. / Fairlie, D.P. / Rossjohn, J.
History
DepositionJul 18, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 19, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 11, 2020Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.year
Revision 1.2Mar 18, 2020Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3Apr 1, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.4Oct 11, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id
Revision 1.5Nov 6, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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


Theoretical massNumber of molelcules
Total (without water)188,53412
Polymers188,1008
Non-polymers4344
Water40,0472223
1
A: Major histocompatibility complex class I-related gene protein
B: Human TCR alpha chain
G: Human TCR beta chain
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,2676
Polymers94,0504
Non-polymers2172
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Major histocompatibility complex class I-related gene protein
D: Human TCR alpha chain
E: Human TCR beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,2676
Polymers94,0504
Non-polymers2172
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)218.478, 70.562, 143.980
Angle α, β, γ (deg.)90.000, 104.739, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z

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Components

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Protein , 4 types, 8 molecules ACBDEGFH

#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
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: MR1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q95460
#2: Protein Human TCR alpha chain


Mass: 22781.268 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)
#3: Protein Human TCR beta chain


Mass: 27677.760 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)
#4: Protein 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 / Production host: Escherichia coli (E. coli) / References: UniProt: P61769

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Non-polymers , 3 types, 2227 molecules

#5: Chemical ChemComp-OYG / 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione


Mass: 194.187 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H10N2O3
#6: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2223 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.85 Å3/Da / Density % sol: 56.89 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 100 mM BTP (pH 6.0 - 6.5), 8-20% PEG3350 and 200 mM sodium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Jun 23, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.88→48.43 Å / Num. obs: 172206 / % possible obs: 99.77 % / Redundancy: 5.3 % / Biso Wilson estimate: 27.38 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.05638 / Net I/σ(I): 20.87
Reflection shellResolution: 1.88→1.95 Å / Rmerge(I) obs: 0.6962 / Mean I/σ(I) obs: 2.45 / Num. unique obs: 17079 / CC1/2: 0.82

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4L4T

4l4t


Resolution: 1.88→48.43 Å / SU ML: 0.1723 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 20.3714
RfactorNum. reflection% reflection
Rfree0.1949 8697 5.05 %
Rwork0.1603 --
obs0.1621 172172 99.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 37.49 Å2
Refinement stepCycle: LAST / Resolution: 1.88→48.43 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12817 0 28 2224 15069
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.012513842
X-RAY DIFFRACTIONf_angle_d1.132818966
X-RAY DIFFRACTIONf_chiral_restr0.07622023
X-RAY DIFFRACTIONf_plane_restr0.00772499
X-RAY DIFFRACTIONf_dihedral_angle_d17.81858446
LS refinement shell

Refine-ID: X-RAY DIFFRACTION

Resolution (Å)Highest resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.88-1.90.2831270547499.39
1.9-1.920.2858292532799.45
1.92-1.950.2431325538299.62
1.95-1.970.2631315539399.51
1.97-20.2474282540799.68
2-2.030.2572301535699.56
2.03-2.050.2333296546699.83
2.05-2.080.2315296543599.74
2.08-2.120.2337293538399.75
2.12-2.150.2181296541699.74
2.15-2.190.2174290538599.74
2.19-2.230.215289544599.77
2.23-2.270.2278291544799.88
2.27-2.320.2178292538299.93
2.32-2.370.242281549999.93
2.37-2.420.2058293540899.98
2.42-2.480.2299265547299.95
2.48-2.550.2439295547599.97
2.55-2.630.2261277546599.95
2.63-2.710.2138284543799.98
2.71-2.810.2521272547899.95
2.81-2.920.2077274549499.98
2.92-3.050.19093165439100
3.05-3.210.1953287548999.98
3.21-3.420.1784286546099.98
3.42-3.680.1574288546999.93
3.68-4.050.1662280549999.98
4.05-4.640.13122960.1158552699.91
4.64-5.840.16052850.126555499.81
5.840.1886290561398.61
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)
10.0586062727677-0.0126899380678-0.01089947123070.0307437569485-0.03787389728430.0484301102089-0.0518827499963-0.04369841505770.1122087538160.0271096521750.0982754768846-0.03391480753330.0669019022615-0.203358488037-2.1936147931E-80.07882145953160.00360769345706-0.03279791873450.1439755621390.0159440506710.185482763485-49.603649884639.3444143753192.628511942
20.02925266946690.0314672060645-0.01082881137570.0245614428041-0.0402510876310.02231847176720.002372441599420.1338416036660.205969587131-0.08746404375850.0448215786628-0.1174717948670.0864932718963-0.02468649465534.4177722525E-80.143521139942-0.00460167153644-0.006610985059080.1261961633510.02116103487480.258841929215-37.213344643843.2153733664182.182942902
30.0130396360690.008105272160050.04050167416610.02121799792590.05106862330130.00981066510289-0.03125714195180.1278936684760.138439052889-0.215414327450.155114104787-0.1467505448660.069539790809-0.105739569617-1.5520805133E-8-0.759655285107-0.0505053549726-0.7482260878870.2911987570020.21146931721-0.336861224873-64.081608895437.811825792169.139672842
40.005910575010650.00161624023153-0.004278777543230.002937866199520.0007819547223890.00300777602537-0.00441225565962-0.004818473072510.0445209284612-0.139708038165-0.02822329044420.028110457736-0.147519398194-0.01238300296197.00392316215E-70.264054909657-0.105589245639-0.09803547330550.4916125219180.2752600593780.255000772662-69.774257200640.4335915789154.622240599
50.0246588896398-0.0107354385763-0.001855762813320.0546109069387-0.02437778892160.018507874834-0.0811252415232-0.01846496719060.0123671818997-0.0120837523890.0550578289303-0.03197562475150.0553430404174-0.0484205693084-1.47474037236E-90.1386483113720.0265090459941-0.002833622099880.0766251057941-0.01901618364780.148387868156-22.159091307119.8134897652194.541324377
60.0483869625133-0.0417005070177-0.004440492896240.03537427061080.02529864551430.0315506164915-0.00178229496170.285367692229-0.09707060338560.248296573824-0.1038997896290.009470996476260.0854511658083-0.0565200951726-8.09344029542E-90.2594510642730.008899984483610.04470294209430.0529660716771-0.02510773387840.1757807491760.9554442401445.65317867038216.128600372
70.002824027540240.003825316475080.004611818093860.0173098038360.01838473174620.01191545124270.0408752802383-0.13871808247-0.00862857658694-0.093923214664-0.0847831171279-0.129917626082-0.109519405210.09582792537291.02153858282E-80.1997158680970.0004947810846920.009181433768260.2070486168770.05111598241950.1642358947517.2881968662528.6123626992253.306937264
80.0335778887090.0200993077356-0.06104880647540.04440657007030.03214870346630.03814855323930.0891534032052-0.137008236799-0.0501142913357-0.0929216414477-0.163169525807-0.0472994025896-0.0282429965388-0.04679342734568.67634881099E-90.1978664716310.03802502969220.02805492191040.2054221661360.06161889834370.148600776855-0.042660753745215.4858655579250.786768231
90.000674418324102-0.00142166712346-0.01299268107520.002566331808740.006765116947160.001963331562640.03636835097720.001078520726240.0294869639213-0.0266154971412-0.02060417417850.00871566451222-0.0669517437238-0.08036116364871.46663440837E-70.1903088512730.05746467347590.005497110766870.239675255526-0.005539818884290.140825951308-8.037824833328.3707061624246.999822343
100.009134094841390.01059189926910.009835685437520.0165861430584-0.01483885216280.00960570855863-0.00652024024611-0.0087427026035-0.05473394983630.0295646532770.0160596037353-0.138261195426-0.06710651019770.00956546601366-1.34993248734E-60.278726994088-0.01044280033040.05144662397680.03864586406080.002416032801050.27841192597322.160056432237.7462242449229.448668281
110.008096704552330.00417944352015-0.001087144452080.0146757195389-0.008948124744580.002417352360510.0224622869308-0.00307590667579-0.03931635171440.04364021450290.00527838019512-0.09527536834960.02956293606350.01819050606928.60024452363E-90.276151510058-0.02166680381340.0852911575622-0.0288498526496-0.005308137374990.26135143095320.066859631331.8630529469226.14117422
120.006253516068480.007591391930720.005608291291640.009149964971560.00216931143216-0.0008563985874640.03671131876290.0277433799513-0.0563730407274-0.02203134463690.00418433937958-0.08095045401060.0236131790980.04042004268744.92933854361E-80.2583979665880.0051826406030.0714568965190.00156859548079-0.007760200474660.2752292456120.245021985335.2875432727221.16946353
130.00402481489166-0.007227681464730.001327307647090.005307128564490.0003107224188650.004577118651640.0153653871803-0.0184684282470.01883566420010.004234325476910.0218727126676-0.036690789531-0.0233429101083-0.0321800811152-1.99285951726E-70.177997532880.0428381758693-0.02437818242680.434981596352-0.1622442004270.233690387834-35.49552384228.8534355634259.456255147
140.0117548459219-0.004178164417620.004607410027090.00758902690721-0.001324936325870.00133909591818-0.134729670912-0.02797794078070.0706295000894-0.100889168032-0.0426967169465-0.0178803752714-0.0152167072624-0.0507190660272-4.14255438869E-70.1697242968980.0365096613769-0.005765435973370.322491286095-0.05590817301660.151392193255-25.007156621424.3103944346258.409918993
150.00265893933574-0.000104330025186-0.003942541549010.0006049553347080.00410679116930.004172120033130.00585174448327-0.00016591606384-0.00579352556247-0.04103855330790.000724918578954-0.01257768391810.0085714316045-0.00800854498117-6.7314357542E-80.1990411876120.061850630179-0.004551949044760.367572530304-0.06093756932580.146055967067-29.219331448822.3359759072250.447243686
160.00316307682730.0007758313323310.001622742613490.000365675758965-0.001654405792720.0080043833636-0.07022497983940.00314127472865-0.007130705537550.0357878184356-0.02344599714530.02426424521990.0129650186327-0.0239493600737-2.78942951486E-70.1712831350920.03452989618010.0180914711620.454947324518-0.07899512359190.146504234852-33.408315946620.9993340612261.067782288
170.00044398518070.001958032463240.002607066486030.00109776688034-0.001666714341640.00353059179956-0.023081278676-0.00255490609820.0204633005895-0.0147548563924-0.00497211590378-0.0149680298517-0.0151846486715-0.0034818829516-1.01951812123E-60.2175044606580.06828456350530.01162827716990.458849284342-0.1007862922250.110297150495-16.027242421730.080688043260.602171173
180.00191142567793-0.000177207381849-0.00173275835955-0.00112870378440.004981824400290.007398752358450.044862057315-0.00807480345746-0.0116725948552-0.02482773205430.06265366899320.03592451555110.01484256348540.00480861904195-8.23811426556E-70.06771588503410.01476613035050.00672179664920.435614015282-0.08339779503920.19990289537-50.513685305821.3637664625265.362666107
190.0111564996207-0.000145223809047-0.001949557408580.001840530452340.00358392412010.00255339399044-0.01870395459920.003021288714120.04077750663210.057930039446-0.0273471203780.0443672598667-0.0241914740234-0.01963799971842.43701790596E-70.326718092767-0.09984790278630.08294979158410.674803223083-0.04422638992740.506996336992-55.290275040525.5235950385280.416689587
200.00936002851507-0.003475427660040.00338814893476-0.001836750362080.00314140683755-0.002194367340170.005846926446730.008666619310510.0190033763458-0.02925487388490.00989313505097-0.0003860313900970.07889451821570.00156526817592-9.08403135344E-70.354656197903-0.01746837986830.02073242598050.568081865193-0.2011258206750.460742192939-49.43190518119.0715666288275.195818453
210.00454419363406-0.001016686710140.000920609668015-0.0001069477577340.00146307872610.001340207386710.02312109676750.00155206135720.013525066574-0.01055067768930.009988297821550.01634216067060.0100356390063-0.001393364060244.1938455175E-60.422226045656-0.006350438800210.03268992215210.532071319791-0.1324116774520.485970990458-52.057214367521.9658002525277.877677498
220.000204724924481-0.0001834180627540.000331109419481-0.0005560131339260.001370447697270.00151911611303-0.00235325956147-0.003890770378810.006800741193040.009504294691390.002935762934550.00398277422783-0.00554790223461-0.00121057166625-3.30918237827E-70.5215806754910.0403120749447-0.0009205704124930.640980317313-0.135931259720.687972358116-58.103680212232.2040052974287.201289104
230.000494241144662-0.000672593901299-4.84557674477E-50.000478214416214-0.000785056802903-0.001021041991040.003322923571830.008689312109740.00460414871241-0.00620780405153-0.00924918420990.00665195367159-0.0135185907186-0.01072781731741.02645685818E-60.6303637154670.00438555944458-0.04173007239150.741883394405-0.02352738831530.832350593824-62.892789226229.3997456555275.166818996
240.00367676184355-0.003088984454240.003502518514320.000418195034132-0.00338270255650.003224311949440.00545055522352-0.0267444794277-0.01582647851190.0022327882309-0.0166986206449-0.003428574601270.0140379080717-0.000372445029853-2.54459671969E-60.308750772130.05225258903250.07074604408440.468518473925-0.1327747762710.137345615215-20.841239056421.1101009764284.725507829
250.009531134039510.001101360206530.001758126219540.00297288605760.002815520282960.00213488853666-0.0692858067839-0.11249425491-0.0378573392042-0.0308329178422-0.0888022622976-0.05347912613270.024125539143-0.00646202053534-5.85622820625E-80.2258897420750.08430597377430.0004709207520260.381419814876-0.05837494511780.101910660958-13.977142970621.4876520237277.37762936
260.01294489828630.0176414468263-0.01114420302250.00565840697890.0008758404236140.0176121584251-0.0908512646465-0.1243411784160.1134943558290.0671249218558-0.2062263125120.01260292132770.007517883601850.00445356494051-2.40336655349E-80.2277531378840.060701977922-0.01882792435640.376871314947-0.06818401014910.154097341381-12.621564456727.1503777168276.392212617
270.00433883232622-0.001933539500660.005017614674530.005160429959910.001262143335720.002940691072070.01529748037090.00924344408904-0.0118115055109-0.0116322171269-0.01153817489720.00379863901734-0.007651708580810.0006122638874012.22338771017E-60.2398370773320.105785347660.08489126255390.445197916257-0.05228278813580.103482007687-14.590027506318.0840020447264.205998109
280.003495318245490.0001993181104190.00268003983816-0.0005154102441910.0009883173329090.00392521162450.0362305499811-0.0149090172220.0009263863047850.03629185267230.0551718789455-0.000785230546860.0137998942816-0.00561264058428-5.35373462314E-90.3266677764930.0995889472680.1600389721990.486749595602-0.3037326034440.15132837254-28.135593995729.4451188256291.718640441
290.004761744722080.00139275118596-0.00894927325972-0.00216891167369-0.001282892155360.00528141041990.0295195878363-0.0202073931996-0.008411205579430.03377030206320.03164442568870.0476291601625-0.01191053253190.00111932998631-4.95748263157E-70.33361238667-0.2334604750280.0659234159120.5803359823710.01099432668070.400078594787-57.773166338915.1666981785284.672529634
300.0188004258743-0.02210177944230.03436671096530.0105977299663-0.01321363325430.01281198416020.162380056911-0.00766095948214-0.00179038472182-0.06002703188490.1882053359740.006207787776070.13366069872-0.02329265419413.98071848857E-80.337769586971-0.0337843286624-0.01691643699890.47196690243-0.08514793445990.2123616684-43.678684119619.8020019333284.746283189
31-0.0008121854857860.00377558072874-0.00415906902931-0.002746837592790.00512082175411-0.0003105210539030.0634019679361-0.0224431612651-0.0336868002804-0.01725810240960.07750347416710.05130074670920.016463564533-0.0169196449789-3.63312387665E-70.439742897713-0.063792453669-0.0999139456440.2865188411410.03486076710060.306692546393-44.65988539029.4593826305289.471258068
320.0003494650212030.001321532140120.004436299316280.0056963020124-0.02138984033840.01273440455440.0758312231878-0.0567423718369-0.01965266252440.0002376625750780.1506961196880.01785347308930.0278788175426-0.0149271322339-2.71268722337E-70.5744698876330.01541826042590.04131493884230.576330060288-0.02755085672360.206456538045-33.973440538419.8767863865297.992534474
330.00449388919314-0.003716366958920.00329595765030.001500642590240.003009843618440.0069131411073-0.0669713625805-0.0323269159267-0.07412340464640.0170037965295-0.02838614979110.0600321329936-0.003219794809940.00235261266349-2.31540614319E-60.2096837399550.003246228211680.01206102558310.1000445559670.04416379909380.29209685603322.877065135418.2143240549243.568301394
340.00330253491562-0.003524481376370.0001025407988330.000870182217425-0.00339495033251-0.000809999366015-0.0880942418978-0.04807692676490.04085445771710.03180084359490.00227183523699-0.0284073952867-0.03978293402910.07163408088241.25870088382E-60.179888300944-0.0458953379391-0.02121398192710.06474957554290.02543133273460.29669871553628.625757267435.6893805355241.743558975
350.00420063062712-0.00461461980788-0.002494555684090.003782954877020.001990344341950.00208346082074-0.0931964030758-0.06746450065860.01042482464580.1183623319070.01936039378380.00903818742851-0.03345486557310.0205431774953-6.81891685079E-70.248767673442-0.00225729706006-0.1026484033910.3657581096980.02934708277570.30582772897129.599218107727.6393877179252.904144191
360.0045845159207-0.01390118255150.01212271505960.0175580471511-0.01747624068210.00360601585819-0.0618009436452-0.06544850756350.08306439309590.04197457845090.0263100083869-0.0897756081240.0258856383997-0.02161185454791.1947884706E-80.2028970525160.00841252378111-0.004822658454080.185693752390.03244530841280.25897151044123.750207298729.4414783516246.648475309
370.0105124905809-0.002744680711180.002026946203230.004523268411750.005189195394340.0019292942011-0.0182991491427-0.02167408481240.0297322669293-0.0006439486767790.0459137742972-0.02803027504790.005333536739770.02381735607648.26432238149E-90.1572210895430.03295346607870.0005915953792860.2386883212660.1016150633520.29571655240633.324989934922.9988051581245.087826815
380.0341591199530.0038735143301-0.00389122628976-0.000790576681419-0.04147965744540.016913727199-0.0603837116404-0.2204241132250.0609637030506-0.06745689253680.00673349368572-0.00631983638584-0.037707596828-0.1541954088752.94278812656E-80.1601098539050.0518441488701-0.01375458437940.173219469261-0.03034513923610.145959849311-33.373657444829.356726903214.265169243
390.001988203672650.00290430729103-0.003097435230610.00553278510436-0.0007925685439580.001744760317110.01463676475890.008663897910480.0218752171066-0.04761513086260.01087408106190.00258005730778-0.0149683675287-0.0341357448266-2.94749647692E-60.1784851260980.0614729597901-0.05817754058130.0579324935377-0.05965827812690.197862195061-29.006142760833.438426349201.503999777
400.00024083933015.85262078913E-50.0010438195815-0.00044147193369-0.001178779605760.0003505107365090.03827537383410.0099809630829-0.00800589145020.0347868644677-0.0183535036589-0.007761414911860.030238853691-0.0445665238675-1.5064772834E-60.1761651421525.44994743839E-50.003096413965420.218990172318-0.009831141317170.166761847286-26.132611353615.857875229228.807449618
410.0229503696633-0.0276342059156-0.004231120238430.04209957780980.05847063643590.03914179351290.0964300812780.122434008822-0.001962203601690.0277290843632-0.0663177359186-0.0480109099025-0.0459516704099-0.1124262855322.10340261268E-80.1781811314530.02535882410750.01475311482930.106398883077-0.01721008961020.157139207529-3.8086958423815.7031574462221.400558062
420.0003533467176880.00140266303922-0.000815140108483-0.00404894295606-0.00597996272959-0.005454092427250.0837870242808-0.01608791492770.008193514095630.04793376501190.163293594491-0.0499539003725-0.0943060589234-0.035145487067-5.95263123254E-70.2684492645780.03166398317280.01967805575970.0448851831218-0.1106085504110.2230356029722.7668895986924.1743447565226.78584997
430.004298343900170.006979410389830.01050026989240.01434970788330.008569517651090.02543679368630.0409962404728-0.00597222401227-0.009358633935110.05995127325150.00519402403213-0.04337157213930.02325003195930.0134138673584-1.8870906406E-70.205157372190.0454272227852-0.01123650658310.23827485745-0.02958118555780.164353337419-14.948361806521.2791121552234.744965264
440.00235153407099-0.006654458154040.003430971055030.00741696989988-0.006178279069930.001657949367930.04595907103950.007655069546030.0231668972374-0.03216747183610.0487371475568-0.0215647977215-0.0175105117835-0.04578619115191.94459575024E-60.2066819983770.0791232792287-0.1268444328170.4068607543560.2110734788650.550089157942-60.72075533154.8607100416178.868514486
450.00113531012730.0009759637970490.0005155752772650.00115376434776-0.001315802554240.000277203572206-0.00187094445830.00403761663274-0.001027498081250.0108352253362-0.01274040347660.0180319061432-0.00199347661486-0.01586320881152.94763293963E-60.1792118093410.00353180687418-0.1668731480910.4951320729570.04087380553490.499734604813-82.209840242942.2393882373176.228307586
460.00436052033414-0.004345798304880.001680475110220.00644854316498-0.003051970897760.00251058976181-0.010456478083-0.0003488954529150.0218343203573-0.008122804426010.00714991310081-0.0290714473713-0.0261480503632-0.0257030495922.35730104864E-60.02680894670380.0738636143874-0.1113679783730.4471972924170.09035254942450.509856688111-69.936719423747.3856858066181.13852241
470.0001659817545050.000149970834243-0.0004369308261150.00945875889766-0.001322596549970.002195403983340.00518386016724-0.003086167637330.005598983729720.02836032976490.003907668196410.0110819161819-0.0216063536903-0.006719425113283.25491569042E-70.08166286338280.172509455335-0.04248957831120.326204279958-0.03786628847980.491871651879-65.338357558255.2562804082187.579239642
480.001317716789460.000535144364953-0.00177879832645-8.69066060946E-5-0.0008598449437160.001850133168190.0104062129745-0.012237470782-0.001675921856840.0276942223185-0.006527398602120.003396408983470.0083073095018-0.00574394544196-2.91382339341E-70.3104539323080.1488714682890.03964499611790.522784128272-0.01089705484720.475278574666-75.840449508552.2555558682190.099428297
490.00278164787627-0.000983500456326-0.000399822577385-0.000684244200265-0.00175791020301-0.0001391030289080.00599237948029-0.00116242905401-0.00274507984376-0.004280427323960.0414809324069-0.0058270203951-0.0148428474055-0.0016911757676-1.24287532571E-60.116203099866-0.00174130956147-0.03207899389870.2406916300630.09027170937950.32971437487-54.270537043946.1480458079183.535289927
500.000808811488608-0.004295838569870.000396668803390.004076738369583.48071804853E-50.00263064664842-0.00834293405696-0.007656090008840.007055678850070.0163449598798-0.0046007812829-0.004194325260820.00800948767477-0.0200667366305-3.20248413111E-6-0.02287513625990.0597151049621-0.01480935452030.379987712580.08350856399890.374675936206-70.001054553446.3847844019184.753747774
510.00305833232322-0.0047675388369-0.0002400295022750.009520212261620.00147230615198-0.0009205231377040.0352242644604-0.005165232849680.0134090338596-0.009176053246040.0441588234280.00430418540557-0.0262409323841-0.007947215364383.44709470917E-60.1908066664060.213274374504-0.1794822920720.45781836309-0.001776892734980.692846619993-76.167112885555.62942859182.50173976
520.0114338039393-0.00565850102554-2.30500945869E-50.003754969733410.000254576798489-0.000434316765492-0.002847982161835.92720880039E-50.00252365502637-0.00239842754983-0.001607905599280.00285172443001-0.00904173685766-0.005807148009578.22386117173E-60.3906235533990.148554879272-0.01099855888620.38661566552-0.03399042515570.584230657264-61.931607921264.9706741231184.607813896
530.001369434757170.0002846319257860.002730922316910.00162468802683-0.000399865601432-0.00111645404001-0.01315960660580.005406175294310.001381206069650.00100524641268-0.00572464459041-0.0065742623950.00333147737759-0.0103612815213-3.90101297773E-70.3720348904180.0713734156141-0.1723220491630.5005726478490.09123579733980.557988636751-75.133468397555.6702202015176.716960524
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 83 )
2X-RAY DIFFRACTION2chain 'A' and (resid 84 through 158 )
3X-RAY DIFFRACTION3chain 'A' and (resid 159 through 245 )
4X-RAY DIFFRACTION4chain 'A' and (resid 246 through 270 )
5X-RAY DIFFRACTION5chain 'B' and (resid 2 through 108 )
6X-RAY DIFFRACTION6chain 'B' and (resid 109 through 200 )
7X-RAY DIFFRACTION7chain 'C' and (resid 0 through 55 )
8X-RAY DIFFRACTION8chain 'C' and (resid 56 through 146 )
9X-RAY DIFFRACTION9chain 'C' and (resid 147 through 171 )
10X-RAY DIFFRACTION10chain 'C' and (resid 172 through 195 )
11X-RAY DIFFRACTION11chain 'C' and (resid 196 through 237 )
12X-RAY DIFFRACTION12chain 'C' and (resid 238 through 270 )
13X-RAY DIFFRACTION13chain 'D' and (resid 2 through 17 )
14X-RAY DIFFRACTION14chain 'D' and (resid 18 through 52 )
15X-RAY DIFFRACTION15chain 'D' and (resid 53 through 75 )
16X-RAY DIFFRACTION16chain 'D' and (resid 76 through 91 )
17X-RAY DIFFRACTION17chain 'D' and (resid 92 through 102 )
18X-RAY DIFFRACTION18chain 'D' and (resid 103 through 116 )
19X-RAY DIFFRACTION19chain 'D' and (resid 117 through 150 )
20X-RAY DIFFRACTION20chain 'D' and (resid 151 through 165 )
21X-RAY DIFFRACTION21chain 'D' and (resid 166 through 175 )
22X-RAY DIFFRACTION22chain 'D' and (resid 176 through 186 )
23X-RAY DIFFRACTION23chain 'D' and (resid 187 through 198 )
24X-RAY DIFFRACTION24chain 'E' and (resid 3 through 14 )
25X-RAY DIFFRACTION25chain 'E' and (resid 15 through 37 )
26X-RAY DIFFRACTION26chain 'E' and (resid 38 through 94 )
27X-RAY DIFFRACTION27chain 'E' and (resid 95 through 109 )
28X-RAY DIFFRACTION28chain 'E' and (resid 110 through 124 )
29X-RAY DIFFRACTION29chain 'E' and (resid 125 through 140 )
30X-RAY DIFFRACTION30chain 'E' and (resid 141 through 203 )
31X-RAY DIFFRACTION31chain 'E' and (resid 204 through 215 )
32X-RAY DIFFRACTION32chain 'E' and (resid 216 through 244 )
33X-RAY DIFFRACTION33chain 'F' and (resid 0 through 11 )
34X-RAY DIFFRACTION34chain 'F' and (resid 12 through 30 )
35X-RAY DIFFRACTION35chain 'F' and (resid 31 through 51 )
36X-RAY DIFFRACTION36chain 'F' and (resid 52 through 77 )
37X-RAY DIFFRACTION37chain 'F' and (resid 78 through 99 )
38X-RAY DIFFRACTION38chain 'G' and (resid 1 through 94 )
39X-RAY DIFFRACTION39chain 'G' and (resid 95 through 109 )
40X-RAY DIFFRACTION40chain 'G' and (resid 110 through 124 )
41X-RAY DIFFRACTION41chain 'G' and (resid 125 through 202 )
42X-RAY DIFFRACTION42chain 'G' and (resid 203 through 215 )
43X-RAY DIFFRACTION43chain 'G' and (resid 216 through 244 )
44X-RAY DIFFRACTION44chain 'H' and (resid 0 through 11 )
45X-RAY DIFFRACTION45chain 'H' and (resid 12 through 19 )
46X-RAY DIFFRACTION46chain 'H' and (resid 20 through 30 )
47X-RAY DIFFRACTION47chain 'H' and (resid 31 through 41 )
48X-RAY DIFFRACTION48chain 'H' and (resid 42 through 51 )
49X-RAY DIFFRACTION49chain 'H' and (resid 52 through 61 )
50X-RAY DIFFRACTION50chain 'H' and (resid 62 through 71 )
51X-RAY DIFFRACTION51chain 'H' and (resid 72 through 84 )
52X-RAY DIFFRACTION52chain 'H' and (resid 85 through 90 )
53X-RAY DIFFRACTION53chain 'H' and (resid 91 through 97 )

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