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- PDB-6pul: Structure of human MAIT A-F7 TCR in complex with human MR1 3'D-5-OP-RU -

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Basic information

Entry
Database: PDB / ID: 6pul
TitleStructure of human MAIT A-F7 TCR in complex with human MR1 3'D-5-OP-RU
Components
  • Beta-2-microglobulin
  • Human TCR beta chain
  • Major histocompatibility complex class I-related gene protein
  • TRA@ 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 / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression ...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 / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / 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 / 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 / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / 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 / peptide antigen assembly with MHC class II protein complex / positive regulation of receptor-mediated endocytosis / 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 / positive regulation of cellular senescence / peptide antigen binding / 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 / sensory perception of smell / positive regulation of T cell activation / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / MHC class II protein complex binding / late endosome membrane / iron ion transport / ER-Phagosome pathway / early endosome membrane / T cell differentiation in thymus / protein refolding / protein homotetramerization / defense response to Gram-negative bacterium / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / lysosomal membrane / external side of plasma membrane / Golgi membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / endoplasmic reticulum / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / 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
ACETATE ION / Chem-Q81 / Beta-2-microglobulin / Major histocompatibility complex class I-related gene protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.84 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

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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: TRA@ protein
C: Major histocompatibility complex class I-related gene protein
D: TRA@ protein
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)189,54723
Polymers188,1008
Non-polymers1,44715
Water32,3191794
1
A: Major histocompatibility complex class I-related gene protein
B: TRA@ protein
G: Human TCR beta chain
H: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,77911
Polymers94,0504
Non-polymers7297
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10020 Å2
ΔGint-63 kcal/mol
Surface area37070 Å2
MethodPISA
2
C: Major histocompatibility complex class I-related gene protein
D: TRA@ protein
E: Human TCR beta chain
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,76912
Polymers94,0504
Non-polymers7198
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9690 Å2
ΔGint-76 kcal/mol
Surface area36390 Å2
MethodPISA
Unit cell
Length a, b, c (Å)216.548, 70.029, 143.252
Angle α, β, γ (deg.)90.000, 104.299, 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 TRA@ protein


Mass: 22781.268 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRA@ / 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 , 5 types, 1809 molecules

#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical ChemComp-Q81 / 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol


Mass: 314.295 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H18N4O6 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#8: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Na
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1794 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.8 Å3/Da / Density % sol: 56.04 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting 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: MX2 / Wavelength: 0.95372 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 3, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95372 Å / Relative weight: 1
ReflectionResolution: 1.84→49.49 Å / Num. obs: 178381 / % possible obs: 98.77 % / Redundancy: 4.1 % / Biso Wilson estimate: 32.7 Å2 / CC1/2: 0.04859 / Net I/σ(I): 15.2
Reflection shellResolution: 1.84→1.91 Å / Rmerge(I) obs: 0.7747 / Num. unique obs: 17570

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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: 1.84→49.49 Å / SU ML: 0.1928 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 20.744
RfactorNum. reflection% reflection
Rfree0.1843 8970 5.03 %
Rwork0.1555 --
obs0.1569 178196 98.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 44.11 Å2
Refinement stepCycle: LAST / Resolution: 1.84→49.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12815 0 93 1794 14702
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00813727
X-RAY DIFFRACTIONf_angle_d0.932818770
X-RAY DIFFRACTIONf_chiral_restr0.06222003
X-RAY DIFFRACTIONf_plane_restr0.00592459
X-RAY DIFFRACTIONf_dihedral_angle_d16.32568317
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.84-1.860.34343100.29045535X-RAY DIFFRACTION98.05
1.86-1.880.27632860.26645564X-RAY DIFFRACTION97.83
1.88-1.910.26583020.24765553X-RAY DIFFRACTION98.11
1.91-1.930.27313120.24725513X-RAY DIFFRACTION97.25
1.93-1.960.25922960.22115559X-RAY DIFFRACTION97.99
1.96-1.980.24392930.20635569X-RAY DIFFRACTION98.19
1.98-2.010.25483060.20315592X-RAY DIFFRACTION98.45
2.01-2.040.24263370.1945564X-RAY DIFFRACTION98.4
2.04-2.070.23622870.1915596X-RAY DIFFRACTION98.1
2.07-2.110.22843070.18655569X-RAY DIFFRACTION98.38
2.11-2.140.19513020.17685592X-RAY DIFFRACTION98.81
2.14-2.180.22342850.17275639X-RAY DIFFRACTION98.83
2.18-2.220.21642830.17265610X-RAY DIFFRACTION98.68
2.22-2.270.21082980.17355647X-RAY DIFFRACTION98.44
2.27-2.320.20893110.17135575X-RAY DIFFRACTION98.94
2.32-2.370.21982990.17135651X-RAY DIFFRACTION99.07
2.37-2.430.22093130.175658X-RAY DIFFRACTION99.01
2.43-2.50.22753040.16865606X-RAY DIFFRACTION99.13
2.5-2.570.19482870.16215687X-RAY DIFFRACTION99.09
2.57-2.650.21652690.1635688X-RAY DIFFRACTION99.22
2.65-2.750.19773140.16935640X-RAY DIFFRACTION99.2
2.75-2.860.21542850.17015705X-RAY DIFFRACTION99.25
2.86-2.990.19162950.16295668X-RAY DIFFRACTION99.14
2.99-3.150.1882910.15315707X-RAY DIFFRACTION99.32
3.15-3.340.17073050.15095676X-RAY DIFFRACTION99.04
3.34-3.60.15763060.13575656X-RAY DIFFRACTION99.33
3.6-3.960.15342860.12975745X-RAY DIFFRACTION99.39
3.96-4.540.13333240.11675733X-RAY DIFFRACTION99.57
4.54-5.710.1472930.12195806X-RAY DIFFRACTION99.51
5.71-49.510.1812840.16745923X-RAY DIFFRACTION99.49
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.521503148450.1911673977190.06309040867251.30359484586-0.2715533418121.292813570540.00561886693044-0.09970774562360.1670916825510.02484539265260.07067210410640.0696452951158-0.00435861689764-0.136698079298-0.06476756145940.2021993363430.0215321889423-0.007871909044720.276765422927-0.0009228606369450.293761483542-44.861736297347.6155251164187.800610231
20.458529363474-0.7344919622530.2048728640411.35725856936-0.8177377472221.241039653580.105335505861-0.0477451904699-0.08780752292770.03843964152840.0351449346557-0.0866469061050.147636662237-0.0531517328844-0.1022123663460.2258041433760.01793654309470.008162227313950.245702538532-0.01156787878890.232108098382-40.884925600239.7149647765181.955250509
30.987082554915-0.5524677877950.4062328226721.22218442803-0.2204721348741.78180376357-0.05518291858120.2489479462540.522588251196-0.343189245554-0.05745125960820.0502881428628-0.3758125693140.05287883906710.1055279110740.404732862965-0.114332044098-0.1137018664930.5479805858370.1994082164080.517973017137-66.621318627948.5464278166159.885889147
42.70996710083-0.601505409066-0.1250640700861.251081845850.009452252106190.917627721198-0.116603460022-0.177444097393-0.03033552308850.06847461249170.1138713978870.001758407696770.111593468344-0.0574912632687-0.029799876350.317519653680.04771935189950.004090462717340.237996022937-0.02699627850110.303286440645-18.423479160819.1669178627195.676848086
51.05249773857-0.1578366605720.1313828092241.01809743202-0.07119486159340.951529318017-0.00201480814654-0.0299780600088-0.0127243575310.05422110781590.0677361020543-0.005697030791130.07574613009140.016262170642-0.03909034615430.249252317090.0388611756005-0.003172855436120.248481822895-0.03315904582890.28253470932-23.921444130928.5838321838193.989542658
64.16600798684-0.3306178122792.073538977031.22291917525-0.29413811722.83771439641-0.03997369352940.490610197481-0.0637858521026-0.162502188689-0.04144659294590.01428442568070.02286161056150.3687601227680.07964478100270.3039156701910.03475316368360.01811963253120.278163542314-0.01676696448010.299893459115-19.136038772527.4320636336186.300683628
72.43241321016-0.6125592541780.5438110950750.9560771203710.1684118099530.9301173316850.0494376304983-0.09723844682960.231768403401-0.06784145437380.00883989909211-0.2097628883990.005630248688490.103900862628-0.04648707541380.3072947749980.04840234763130.00779599472790.257646127549-0.01937946080070.298869004597-14.225614420826.9776874919197.170596797
82.11122177715-1.214099303610.8778643080051.11545620796-0.4587121352760.6745463672840.03924857950940.306085636185-0.04869092697410.00725886282268-0.0827820054144-0.008756730724260.02585256007230.1077086520640.01168034396190.2864167503860.02411639418760.007546197962760.26150340828-0.01900036028950.255073809655-11.560794837721.2272272644201.907381874
90.9176679607350.0546111581443-0.6194475984970.7819734300480.2387006718592.70591759995-0.0473287739967-0.134702533659-0.186272125960.252790776882-0.0240527478619-0.1399885752420.124548267260.275278104510.08978311042250.4121901368750.0317287796862-0.005903318267960.2620020241560.006002706513050.30515867933.8314447467814.5990355557226.352031617
102.0003299119-0.4789297307870.09200668429451.49799948004-0.1820776493474.206597157020.01770496153510.316442646887-0.002743980789280.102306958336-0.02006571190160.0765064223250.124237718723-0.245126750052-0.007861276003090.2843990504630.02770549922560.01050350564270.23442253789-0.03616566555420.279913751451-1.0369518199114.9339305735212.43886046
111.02268691895-0.56252240934-2.16241468480.3146246875621.217526645684.59739470241-0.232532791016-0.186252126429-0.4920308221140.5725392106770.02781264157530.1451151950750.7035848999470.1415040298320.2419372471080.6056504664920.06422938045180.08702412162330.2465677349580.03315292069090.4587804132560.9058540147323.72589214085225.456690619
124.171203077620.6825670501320.1528211363482.313475913310.5068391086222.672524233910.1107667769790.172978454444-0.8895012158450.34977945938-0.165981960571-0.0971806325990.71981646510.01753081020820.07950833487840.4091253985710.04213149493260.001883294566750.270067005014-0.0605827951570.4344648225995.82436830134.31637869601212.64246531
130.9120315336550.440472790286-0.1887035860981.460260326020.1384796148171.99742449267-0.00635494431604-0.1198703930090.08357379180180.014469380064-0.105416809566-0.158941345682-0.2508861354090.1114757703540.1253624679610.2591179474610.000492433415918-0.01517154487480.237600036710.01917049781520.2595077155228.5305798615335.5208351211252.705156644
140.9709995068590.0216365560613-0.08226119186191.177051176490.1004414333131.11802090921-0.0121682863484-0.078579482467-0.06316910182690.00634390761414-0.0673704787088-0.02845311788770.0481357385075-0.04858531570040.06404256549530.2469728234460.01996365289570.01076096059960.2688634052830.03003535540820.237032922621-0.30086021216324.5162098925249.397601569
151.28888159399-0.374998511938-0.26948886651.49333690286-0.09867443866371.005017784230.09837300315140.03957701303850.135628814926-0.113189542576-0.0396733739157-0.26199064324-0.1364829758860.191851255596-0.07149793365760.373396579157-0.0168159234426-0.005411305909590.2764867568390.0132450762880.3641952938324.142469967443.9273979076228.581088092
161.30288933426-0.0038093470224-0.5075525957481.06700502327-0.09078769846331.109210532760.02822883731060.224001585847-0.117388227069-0.0948639335334-0.0443429512656-0.1194428693590.03897786830960.008470458243130.02046953602510.3552414929980.003745595510690.0244617329590.242844261070.01406343770390.34837663108221.350790791138.5974196759226.000331841
171.7355871159-0.06097038341010.4024117233952.10311959538-0.2279880984541.655192991850.08179146842890.286791833947-0.0916774170441-0.255840592448-0.0142737438568-0.1499322003320.04044217429830.120808530444-0.02416002489010.348441672641-0.01685771936970.04206888393070.2461472334580.001385591772250.33770970830521.902493199341.7520676698220.641745579
182.22482237165-0.392523306482-0.6445541568880.7649919063940.2322214913251.92205663855-0.0867773005783-0.0004422649230090.0824138791159-0.0347252788725-0.05282300411620.09691447965890.0383834279791-0.2751551171680.1408199518980.3028200681150.0476608702233-0.01557695588660.376000486251-0.08389608191320.28336520872-26.937318988330.8437005767255.441872945
192.859438423480.991636963243-0.4081286385281.39913361543-0.08983054330411.4701377372-0.260676858089-0.0883302415097-0.145519261012-0.07811277936080.08881207686780.09990075211850.345668131684-0.3339130405910.174590113890.3636706958370.02243258642760.01745474368850.488189805677-0.05877906134570.312771304533-32.082748044526.5288642298260.582676763
201.48971469974-0.0482467708831-0.5333156971660.4169131008570.07210093710181.262235833640.106368652221-0.0320705590843-0.09458662454830.162006202669-0.08848948822060.1851214247110.118227708197-0.483611922689-0.06301095943880.351027411963-0.01251360081820.01759498013350.611152481296-0.09901131982310.360642967229-41.642636523929.8240951174270.642216039
211.24958779968-0.222941866885-0.3061644438471.1311534657-0.5515681480773.85892510212-0.05339992353480.4217415225680.3871920411170.140415429066-0.1335503868170.156547602911-0.593716915064-0.7573427914650.3778409937430.6372644392340.02283717590880.02289243586590.7941013312710.0859969895690.7810882204-51.364914708536.2886683564274.211507493
222.513334061450.9685459700010.5556766259111.50723742952-0.2103475286251.61597802701-0.002744152709220.417776851474-0.415960088475-0.1123987277560.3668359024020.03585178274750.736850163266-0.368963433118-0.3355610001670.699466327779-0.05675937594-0.00259468723720.787070728014-0.1943643885720.620511185592-48.066083337723.9010403629274.725697233
231.696232248710.1432737953120.3425359599481.17229118884-0.9977997579191.0071795512-0.153821686295-0.01569681764650.644868173901-0.05213494440660.3198417084880.3318012565480.0178818422239-1.16651875274-0.139342280050.5377679833440.06984636282390.03058958932990.928559743202-0.1352876637040.6799679904-56.781248144133.5371956231279.338752658
241.976662800140.248783823215-0.7514226387380.786060085440.08820325096741.60425920585-0.0496209596883-0.3358280730060.02891124454390.199497722392-0.07491464869630.04056798821830.02256280737120.1709774452250.1307256160890.3605123546560.0509714888953-0.01088371796390.448117733425-0.0463727663560.253730931606-12.510288895730.0021843204277.149073046
250.498766291178-0.4441355839970.3513935116261.136565848970.1137849976211.198347311050.0879234102142-0.06841269994510.1831095883740.1575330754520.04293699292990.08170704915210.190351131114-0.204061544811-0.1166011673610.370728886522-0.06170657554990.04941998358310.416573329821-0.05229405200470.257664400004-31.398251239626.4920329462279.323173364
262.56761569327-0.4600223202960.7454706381821.3591724366-0.456507784192.270309538140.161989826982-0.0484303998133-0.536932793452-0.05247647923630.2026666774170.008533693815780.432654045168-0.247220341839-0.3265303694540.600346309523-0.06676964382890.03779850869250.490144090159-0.03706421620320.411765439531-39.865458414723.9637957573288.467922874
271.55748493322-0.3873607107450.1931275292241.461182107820.3114197227611.287940077250.0858040588824-0.1202728860480.09725250981080.0838520321848-0.2222252341690.0161454018196-0.1565192141790.1731411381260.1172233740460.331875285512-0.0198022497485-0.01316575445820.2663717902110.04071758874940.36357954827328.512383092834.9648763174240.735885118
281.352710248280.616934523892-0.1396646117641.141786614190.04784283774960.663833030132-0.0682029203408-0.3222375538680.02188775245110.262410924999-0.0377160827371-0.204874730002-0.1890505837710.04521268245370.1037629326430.377436099799-0.0123249262568-0.05763691692690.3178070727020.02835351711140.37033589027327.748792602133.4686560546247.640420233
293.830629705130.7587896300120.1770053089911.08747453889-0.1484152814760.7950390201820.0195971784118-0.5887628089810.3161526021970.396152511808-0.0312816370884-0.0615861549753-0.2368727616350.106628861725-0.02123160799050.446797577867-0.0217903789381-0.06497548356810.5014070276550.02331111788430.43963712833828.188282220737.1705013544252.625716613
303.831141912462.100498036-0.09245032362222.61817942552-0.2204501831270.977864110905-0.13068052743-0.2716372694440.09876334632860.1374351830630.0658941172432-0.14878645787-0.109010347608-0.0358411215980.0729209736950.3328106279790.0120741831574-0.008192392843540.283674081730.02466135961110.2986465170122.356397375834.8237771897246.201368801
311.810942420991.67495593847-1.052056323094.71547370807-0.8465894001120.844931041997-0.141517333805-0.3059913955980.02576585840340.1625005855540.0198108950614-0.461686635098-0.001235969844130.2553432964350.1248710432580.322406995988-0.00824937563712-0.08265155493120.3629929210050.08533481216050.48373109317336.089696241130.9904097111247.002542756
322.310363348070.07087421433920.06408622566845.30976732948-2.323895545213.602294048840.1448268333660.4359899625660.414824275513-0.623058616343-0.0269756119934-0.241537811157-0.2688754274770.374779387433-0.1310903156340.333108977835-0.02434787698530.05929797572480.3786913236540.1031975619020.44047924884737.06759812135.3026846409238.830422271
331.37438717496-0.4444299479540.24118305841.44620167777-0.8734710792151.97253676913-0.100100597869-0.286538910460.1283233608320.160177192740.0259106437519-0.00083648034495-0.23468423726-0.2500601420270.05862505483740.2762318615410.0790056222614-0.008118569214670.331702526483-0.04300124379350.259417921644-31.777846354835.7788515877213.342260105
340.63768304151-0.356991740913-0.5923282481432.23947085243-0.7136310692711.14961955214-0.0141105258232-0.04467731987270.0239571711787-0.3420241289860.09292645127890.1124316216730.0113456645689-0.4103875384330.1034864044770.3549870508830.0424669349513-0.07043547901620.299121120111-0.02575752884990.349437610028-27.877535675140.205603461200.109626391
352.5059929744-1.090074679051.29322493930.682884019914-0.213581177641.976358396480.1610803339410.0801244347348-0.211749116983-0.04973571569330.00123362464930.1064392652730.0780443546759-0.569290344063-0.08040343821770.2865996152640.00375430345420.001555615813350.367279155824-0.00702225523460.28118006458-24.290979701722.4337873216228.033271356
362.90063552608-0.645596450029-1.09397099410.9649259210850.4427188326942.013987531330.105050370650.2275830123410.00853779749820.00184538902531-0.0548497866289-0.00463940167349-0.126871551456-0.173288249339-0.03813200205870.2854657521720.0210266930747-0.001559885619480.183620586696-0.003229786566270.218687277798-2.0834269293622.2298580627220.628754818
374.63971070062-0.0194523541958-0.1148466674440.3545424636530.06858574584620.5954222884010.044960211985-0.5049725105170.5385795908810.1604228672610.134066046501-0.266960475963-0.2157799919810.134475941916-0.1853746128850.3757305008050.02115212865440.01751602810280.257756899692-0.06137216017090.3861038771253.2439041318830.3794402284226.386175587
381.850419504320.0451522952799-0.752852595841.089524794620.09363223974481.440689765260.0945835246541-0.04904838613460.0965017625245-8.60324060134E-5-0.03427055469320.00509239086116-0.0370602382172-0.0755224189974-0.06946166646060.337226613720.0399379952442-0.02973479208480.294671473116-0.04413501939970.271392518501-13.509493277627.3670171347234.21064633
392.903261662540.374586726222-0.8617067895732.58375832794-0.1592007293321.45301667619-0.0490566609271-0.2015550584040.602241383391-0.3737555825050.06762235585770.1150389979-0.358071501834-0.278865233623-0.1062137937410.3660238404320.0815863088893-0.01574921652720.4306085990680.08500593509690.647356969901-59.411621946960.8883121228178.063255694
402.320752429080.0307634055241-1.741194607530.9538348661160.7478204767821.97642679342-0.3961331107480.1545300748360.0258023225768-0.306363101849-0.1626667690880.831578184929-0.0352919221695-0.9067286656390.01632126737270.389935242123-0.0581788592363-0.1652735319950.9007716596790.06844821720930.907392752633-80.837989365947.8741384816174.938933552
413.754881218060.229582560578-0.3803621801020.8264264164710.3348778822140.742700001584-0.0285645320622-0.3507268702670.227840630810.05163360792010.2207050897830.561687280774-0.012519131069-0.509604995664-0.04629563089820.2733054793380.0596901643787-0.07693534047940.614300523330.0655147152140.684895951055-68.513867920253.2914393814180.239915297
428.82337467632-0.04500143021510.8409798657840.00227930884014-0.02789994875580.1002605935110.0941326638197-0.3615585776650.4311808501020.352515718557-0.0436695337760.316428839054-0.305565340877-0.6047309410720.02424499077250.3524253776420.1530408888350.05091532958960.556104286135-0.07785194111690.754123469915-63.985764890261.2876403789186.755844639
433.05677688619-2.076654346960.145389266161.4806001790.04267977954880.302805447564-0.172855962345-0.415452165640.3575246585410.446820197223-0.05017606820970.5677387026520.0870782289837-0.2835326136320.09831072041710.4781501360440.2101580927060.07958316017151.0328171919-0.0489194654820.992982232611-74.381921979757.2615082688189.372382653
446.41372827568-0.369310498294-3.21385997181.440264253870.6981154577113.14116132948-0.314193637851-0.3712786972920.03394823690320.1114198289960.05975755126630.3194034403140.00398030711208-0.1918408385330.05662914205650.3459282861070.0565175842856-0.01024284443690.4490917240870.01463654727790.445090336509-56.989881056650.5858630873186.69588866
456.128273496820.260892682622-0.0788027667260.4026694294620.1072719657130.517420179981-0.256912130877-0.221340101550.248195967936-0.05038292961070.1825165354690.355314975899-0.00075417581204-0.4600793714320.04735402368640.2845674055370.0323305445960.005880343621850.5126585176510.05251230448030.543841661747-62.705210145752.7805002193182.416521631
460.766142455078-0.0983971693636-0.4210494469560.9678594097680.4438655468960.3863112781290.06442251016410.02103087078270.22322964263-0.1384048090280.01418976434440.348546494599-0.166331603924-0.487426926837-0.02804838460570.2688740268420.206740889606-0.1137218017791.37538222935-0.08084841263911.42234972784-85.474284510658.4939125512177.683957927
471.179944883550.1264141509850.5582293804250.0637746399904-0.05687012016570.5634428980510.1632696272030.08053495203230.2617094648970.0419098930547-0.1391427206730.852628888112-0.309356631122-0.608446584682-0.02875840697550.3738511701970.169706148730.01149098466460.584643820907-0.1097195985080.948380730899-65.290353306666.2659881613183.687684473
481.929492750420.436007137408-0.5580921277782.59331087087-0.3778356452972.01957312382-0.02935192423690.2455470733380.0919930543952-0.4597724480790.2013025341670.0657298579209-0.126981690124-0.322241272127-0.07899954057220.6573806423210.151857698293-0.2732839315340.7312546252280.1090665342161.02614428869-73.903521636161.7856618055175.57426152
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 133 )
2X-RAY DIFFRACTION2chain 'A' and (resid 134 through 182 )
3X-RAY DIFFRACTION3chain 'A' and (resid 183 through 270 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 17 )
5X-RAY DIFFRACTION5chain 'B' and (resid 18 through 52 )
6X-RAY DIFFRACTION6chain 'B' and (resid 53 through 75 )
7X-RAY DIFFRACTION7chain 'B' and (resid 76 through 91 )
8X-RAY DIFFRACTION8chain 'B' and (resid 92 through 120 )
9X-RAY DIFFRACTION9chain 'B' and (resid 121 through 135 )
10X-RAY DIFFRACTION10chain 'B' and (resid 136 through 175 )
11X-RAY DIFFRACTION11chain 'B' and (resid 176 through 185 )
12X-RAY DIFFRACTION12chain 'B' and (resid 186 through 200 )
13X-RAY DIFFRACTION13chain 'C' and (resid 0 through 55 )
14X-RAY DIFFRACTION14chain 'C' and (resid 56 through 171 )
15X-RAY DIFFRACTION15chain 'C' and (resid 172 through 195 )
16X-RAY DIFFRACTION16chain 'C' and (resid 196 through 237 )
17X-RAY DIFFRACTION17chain 'C' and (resid 238 through 270 )
18X-RAY DIFFRACTION18chain 'D' and (resid 1 through 75 )
19X-RAY DIFFRACTION19chain 'D' and (resid 76 through 91 )
20X-RAY DIFFRACTION20chain 'D' and (resid 92 through 135 )
21X-RAY DIFFRACTION21chain 'D' and (resid 136 through 150 )
22X-RAY DIFFRACTION22chain 'D' and (resid 151 through 165 )
23X-RAY DIFFRACTION23chain 'D' and (resid 166 through 199 )
24X-RAY DIFFRACTION24chain 'E' and (resid 2 through 94 )
25X-RAY DIFFRACTION25chain 'E' and (resid 95 through 140 )
26X-RAY DIFFRACTION26chain 'E' and (resid 141 through 242 )
27X-RAY DIFFRACTION27chain 'F' and (resid 0 through 19 )
28X-RAY DIFFRACTION28chain 'F' and (resid 20 through 41 )
29X-RAY DIFFRACTION29chain 'F' and (resid 42 through 56 )
30X-RAY DIFFRACTION30chain 'F' and (resid 57 through 71 )
31X-RAY DIFFRACTION31chain 'F' and (resid 72 through 90 )
32X-RAY DIFFRACTION32chain 'F' and (resid 91 through 99 )
33X-RAY DIFFRACTION33chain 'G' and (resid 1 through 94 )
34X-RAY DIFFRACTION34chain 'G' and (resid 95 through 109 )
35X-RAY DIFFRACTION35chain 'G' and (resid 110 through 124 )
36X-RAY DIFFRACTION36chain 'G' and (resid 125 through 202 )
37X-RAY DIFFRACTION37chain 'G' and (resid 203 through 215 )
38X-RAY DIFFRACTION38chain 'G' and (resid 216 through 244 )
39X-RAY DIFFRACTION39chain 'H' and (resid 0 through 11 )
40X-RAY DIFFRACTION40chain 'H' and (resid 12 through 19 )
41X-RAY DIFFRACTION41chain 'H' and (resid 20 through 30 )
42X-RAY DIFFRACTION42chain 'H' and (resid 31 through 41 )
43X-RAY DIFFRACTION43chain 'H' and (resid 42 through 51 )
44X-RAY DIFFRACTION44chain 'H' and (resid 52 through 56 )
45X-RAY DIFFRACTION45chain 'H' and (resid 57 through 71 )
46X-RAY DIFFRACTION46chain 'H' and (resid 72 through 77 )
47X-RAY DIFFRACTION47chain 'H' and (resid 78 through 90 )
48X-RAY DIFFRACTION48chain 'H' and (resid 91 through 97 )

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