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- PDB-6pvc: Structure of human MAIT A-F7 TCR in complex with human MR1-DB28 -

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Basic information

Entry
Database: PDB / ID: 6pvc
TitleStructure of human MAIT A-F7 TCR in complex with human MR1-DB28
Components
  • Beta-2-microglobulin
  • Human TCR alpha chain
  • Human TCR beta chain
  • Major histocompatibility complex class I-related gene protein
KeywordsIMMUNE SYSTEM / MAIT / MR1
Function / homology
Function and homology information


positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen ...positive regulation of T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of exogenous antigen / MHC class I receptor activity / antigen processing and presentation of peptide antigen via MHC class I / beta-2-microglobulin binding / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / negative regulation of receptor binding / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / negative regulation of forebrain neuron differentiation / regulation of erythrocyte differentiation / peptide antigen assembly with MHC class I protein complex / ER to Golgi transport vesicle membrane / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / MHC class I protein complex / negative regulation of neurogenesis / positive regulation of receptor-mediated endocytosis / peptide antigen assembly with MHC class II protein complex / multicellular organismal-level iron ion homeostasis / MHC class II protein complex / cellular response to nicotine / specific granule lumen / positive regulation of cellular senescence / positive regulation of T cell mediated cytotoxicity / recycling endosome membrane / phagocytic vesicle membrane / peptide antigen binding / antigen processing and presentation of exogenous peptide antigen via MHC class II / negative regulation of epithelial cell proliferation / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / positive regulation of immune response / Interferon gamma signaling / 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 / T cell differentiation in thymus / early endosome membrane / protein refolding / defense response to Gram-negative bacterium / protein homotetramerization / 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 / Golgi membrane / external side of plasma membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / endoplasmic reticulum / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : ...MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / Chem-P1J / 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: 1.96 Å
AuthorsAwad, W. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2020
Title: Ligand-dependent downregulation of MR1 cell surface expression.
Authors: Salio, M. / Awad, W. / Veerapen, N. / Gonzalez-Lopez, C. / Kulicke, C. / Waithe, D. / Martens, A.W.J. / Lewinsohn, D.M. / Hobrath, J.V. / Cox, L.R. / Rossjohn, J. / Besra, G.S. / Cerundolo, V.
History
DepositionJul 20, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 1, 2020Provider: repository / Type: Initial release
Revision 1.1May 6, 2020Group: Database references / Category: citation / Item: _citation.title
Revision 1.2May 13, 2020Group: Database references / Category: citation / citation_author / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3May 27, 2020Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
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.ptnr2_auth_seq_id
Revision 1.5Oct 16, 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: Beta-2-microglobulin
C: Major histocompatibility complex class I-related gene protein
D: Beta-2-microglobulin
E: Human TCR alpha chain
F: Human TCR beta chain
G: Human TCR alpha chain
H: Human TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)188,82114
Polymers188,1008
Non-polymers7216
Water29,1841620
1
A: Major histocompatibility complex class I-related gene protein
B: Beta-2-microglobulin
G: Human TCR alpha chain
H: Human TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,4287
Polymers94,0504
Non-polymers3783
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Major histocompatibility complex class I-related gene protein
D: Beta-2-microglobulin
E: Human TCR alpha chain
F: Human TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)94,3927
Polymers94,0504
Non-polymers3423
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)214.291, 69.834, 141.618
Angle α, β, γ (deg.)90.000, 103.319, 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 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
#3: 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)
#4: 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)

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Non-polymers , 5 types, 1626 molecules

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


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#6: Chemical ChemComp-P1J / N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine


Mass: 227.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H9N3O5 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#8: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C2H3O2
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1620 / 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: 2.74 Å3/Da / Density % sol: 55.12 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: BTP (pH 6.0 - 6.5), PEG3350 and 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: Apr 10, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.96→45.42 Å / Num. obs: 146278 / % possible obs: 99.83 % / Redundancy: 4.3 % / Biso Wilson estimate: 35.03 Å2 / CC1/2: 0.999 / Net I/σ(I): 15.89
Reflection shellResolution: 1.96→2.03 Å / Num. unique obs: 14549 / CC1/2: 0.736

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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: 1.96→45.42 Å / SU ML: 0.2343 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.2195
RfactorNum. reflection% reflection
Rfree0.2116 7448 5.09 %
Rwork0.1692 --
obs0.1714 146215 99.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 46.26 Å2
Refinement stepCycle: LAST / Resolution: 1.96→45.42 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12745 0 49 1620 14414
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.009413722
X-RAY DIFFRACTIONf_angle_d1.001618794
X-RAY DIFFRACTIONf_chiral_restr0.06172002
X-RAY DIFFRACTIONf_plane_restr0.00642479
X-RAY DIFFRACTIONf_dihedral_angle_d16.86198350
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.96-1.980.30682530.2824635X-RAY DIFFRACTION99.82
1.98-2.010.32472550.27574609X-RAY DIFFRACTION99.94
2.01-2.030.30912370.25614554X-RAY DIFFRACTION99.83
2.03-2.060.32312620.25694621X-RAY DIFFRACTION99.86
2.06-2.080.30552510.24644577X-RAY DIFFRACTION99.63
2.08-2.110.24752150.22734641X-RAY DIFFRACTION99.96
2.11-2.140.25372390.22384587X-RAY DIFFRACTION99.9
2.14-2.170.29062640.22014601X-RAY DIFFRACTION99.9
2.17-2.210.25252430.21594604X-RAY DIFFRACTION99.81
2.21-2.240.24932340.20834616X-RAY DIFFRACTION99.81
2.24-2.280.24472580.20194554X-RAY DIFFRACTION99.75
2.28-2.320.26882120.21454684X-RAY DIFFRACTION99.94
2.32-2.370.29332230.2094574X-RAY DIFFRACTION99.88
2.37-2.420.23912680.19764616X-RAY DIFFRACTION99.9
2.42-2.470.25272680.19434586X-RAY DIFFRACTION99.86
2.47-2.530.25912490.1914613X-RAY DIFFRACTION99.79
2.53-2.590.24282280.18914677X-RAY DIFFRACTION99.88
2.59-2.660.24722410.19834562X-RAY DIFFRACTION99.9
2.66-2.740.25552420.20364613X-RAY DIFFRACTION99.84
2.74-2.830.26352590.20084625X-RAY DIFFRACTION99.96
2.83-2.930.25682650.19324636X-RAY DIFFRACTION99.94
2.93-3.040.22592790.17574599X-RAY DIFFRACTION99.94
3.04-3.180.22332240.16784638X-RAY DIFFRACTION99.92
3.18-3.350.20742540.16134641X-RAY DIFFRACTION99.9
3.35-3.560.18012450.14674672X-RAY DIFFRACTION99.96
3.56-3.840.1772480.13954640X-RAY DIFFRACTION99.9
3.84-4.220.17052490.13164637X-RAY DIFFRACTION99.84
4.22-4.830.14172690.11314668X-RAY DIFFRACTION99.84
4.83-6.090.17762350.13354723X-RAY DIFFRACTION99.92
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)
10.6475902861680.05120167818530.06608518470740.389926979050.3990420640850.682403336759-0.04075088899150.1272728373240.152388887602-0.2007470179570.10958377655-0.04501421073870.146973330040.0688717577227-6.49985448016E-60.32636890699-0.0704886588142-0.01220351580960.3819997530750.0373928426270.30056919546112.210683425542.2111132963-52.8494515339
20.8246897878030.01151248707960.2855286463860.4119088114470.2705895570820.3659166976210.0235654567616-0.05569411065860.0624979276115-0.0026915444135-0.03217200827070.1059212516050.04110576011410.0408216480961-1.99623142052E-60.253420274275-0.0320986585067-0.0323271806850.283818701073-0.004428342647780.2884521692514.1748864549841.6290701285-41.9108904105
30.293456386135-0.00278376287649-0.04285948361670.22481109723-0.2354062078430.22508739753-0.0229164898185-0.05359840651660.224130518540.135408491023-0.0318862640458-0.105823012356-0.150172573633-0.08358855757961.12603936389E-50.3061846929950.0382577806998-0.05271465962020.470377230151-0.06615273381710.45525309931730.482127070644.9496240138-20.496070808
40.02742114832140.0337554431531-0.06237409033310.0189425706411-0.04700861159840.0222050981182-0.0985663537435-0.03492498355620.2391931231270.02276817679880.08193484233970.038778757353-0.3157764426630.203228058998-6.02164821556E-60.428566178751-0.0748007581336-0.09360475838750.4957124334340.03725810733040.70706687740523.544020964457.4530711606-38.7311891182
50.02742029490740.04430024925490.0207815567519-0.0164152161943-0.02033143706060.0171841208371-0.1566360470110.1738733047930.130562597169-0.01389165080340.0652358942046-0.080105454686-0.2288409641570.273225433984-0.01992675732330.21457672149-0.139083912317-0.03417558917120.5842794331180.06314641789950.57552943227936.711093603147.8851279804-38.5784017508
60.01911233485340.02622148542470.03377317319580.05948465201350.08686155044490.0886963633398-0.2482580804850.1336883430430.132626386053-0.211830749043-0.474184424565-0.0455448007555-0.644871541088-0.12081645318-0.06232565160350.316122476393-0.287642753235-0.03282439486450.481410939470.4014644992020.65575404670928.30043878457.5544497148-47.1603504053
70.0137063108544-0.00691274588258-0.004336282590670.00662022818483-0.008330143250640.0208820076603-0.0890637816220.1053650673980.0746174790847-0.0510289231692-0.106590081716-0.154632240524-0.1268913322310.0493275418782-7.21900501469E-60.6139867414-0.2864375435110.02832389513271.068737941140.1179961728920.81721205448738.502954748653.8260885895-49.4529864544
80.02982235109870.03179934792880.007386100029780.01174487389840.00658653007649-0.00835618619306-0.06951289164130.0002593776290640.195246896771-0.1574129633470.117527997860.0502056157084-0.003484581670860.0333686760737-4.77918355228E-60.322336148603-0.0841813784077-0.02731744069240.345441805378-0.01265543508870.37681483832716.961513624548.8108077309-43.4703085196
90.02855868077150.0689530338974-0.001064278028040.0369838691306-0.02066814241930.00598754836383-0.08474675051040.1579402640480.0550363350545-0.2636328713730.074589537452-0.1717100858820.05431748103510.08769703961590.01056885795360.257395156955-0.09525917774590.04682991620040.5894033534560.1140875534570.57504417640233.263329617748.6760035548-44.2955131862
100.01044762162180.0123322854823-0.01408567542120.0129620800060.0002310435267550.05549286698040.1998988199150.04740851468240.121682606074-0.3606192000260.2933914007630.0136811150059-0.2556137921210.3270089985530.01071768574810.371928387251-0.2115048429470.007074493818270.870839582440.1112218859030.92704557116240.952934162257.4180442257-41.5364747578
11-0.0005696247114820.00588826367952-0.004101500490420.002524552616310.0003894899256010.00633113701013-0.02671124472260.06357972212160.172321682579-0.0754860719077-0.0321114939717-0.05943885386-0.09417135930890.04831256460171.29748399339E-50.475540124032-0.166861437767-0.09507706809030.5203095393080.1377687451060.86277696228824.188705300566.0236594719-44.7360473886
120.009030464207530.01657514348540.01568471476310.002792301177895.96111858912E-5-0.004276999701320.139454358657-0.07960371653240.0474972854990.1287986372760.27343563114-0.03414852437780.009427750386010.2719029338721.92809453661E-50.584317673284-0.15152487918-0.216821277020.6993522273660.05558184535880.96131452666137.892297262157.9150706202-35.9165929172
130.430029998497-0.2191654251980.382360015050.305955083006-0.3849710805280.6690742994210.1962544359560.0822290366599-0.0158623271655-0.0608240392555-0.04632241731780.0543644696240.00892210764596-0.01097649916360.003104856659650.291731620171-0.0006612730378780.01600574427260.222145386906-0.01998384907120.240555351296-43.481089044328.870290933-116.565718931
140.536516980374-0.5064565854770.3121755415010.644271796206-0.7636856961170.643616370770.163690026159-0.0291054327594-0.0637297297126-0.0320207902816-0.1045249710860.020147790760.1029626606940.0547801720413-2.22707646305E-70.297936658866-0.0310489726573-0.009961672918480.22623767014-0.01401797990370.271113836099-35.889875227820.7511937092-106.426138298
150.175175088565-0.1056904284710.1060251228510.2487407726780.2923772818540.2618901419820.0662852314617-0.0675186581716-0.0188364183379-0.0305084249949-0.02760307324760.0682893940514-0.0700443060766-0.08007624773225.94960003916E-60.319069801353-0.001263850295580.03145905379640.2852684462880.01046347172760.322646726643-59.029577216239.0397267371-87.692434987
16-0.0815430841395-0.222226464002-0.03909016471390.484384881686-0.08319784835820.0361089079913-0.0108740950769-0.0209734444608-0.0241323920522-0.03580282388170.033821159140.1751700734410.0563309734962-0.1052269372152.14743301167E-60.321436026474-0.01660495246250.03357249265780.2830397676360.02119503232020.350285856528-58.649820665936.1824555773-82.7501977481
170.07185061237060.039448187153-0.01971423809590.00660555887709-0.04428293045770.0774282621050.120783839120.0994244640438-0.13126678343-0.0155736463305-0.302416852298-0.0314827417296-0.11561662628-0.164616778108-0.0001096183300830.334448690371-0.0405637635329-0.0650289123820.2686914232830.01573373198130.441528969061-61.942321841122.9121307494-102.914714162
180.000431875267139-0.004655195140050.001276864658820.01293539597940.00681814705250.00394784908454-0.146371663574-0.03845648010390.0237771324611-0.108748257329-0.1703620972450.0747334120827-0.184236192273-0.276139245569-2.4027974149E-50.4259564438890.0953878914718-0.01007143216020.351072402742-0.03137425071380.551167952636-70.948696110245.9614920273-97.8796962023
190.0216850406468-0.00575623621531-0.0778438246216-0.006577840820190.0142931297240.00200223412609-0.1369463737130.1943419077120.0316874115672-0.02425164162480.0417801177673-0.0234389298882-0.061576119816-0.0998061904415-4.79322815144E-50.3544794088830.0204062554377-0.08776973198950.295849215755-0.01295444211850.413656858857-64.012272967934.2674553944-104.136710092
200.01908176735420.0402154036403-0.02495429565880.0355827608208-0.01069502766930.0260441622017-0.1882457173840.2230568354290.00193693185358-0.173560924398-0.02759982952740.234293413904-0.2397496273540.0462635214573-5.15991912597E-50.420633738506-0.0474672048175-0.1015128968750.400020260506-0.01392863133740.428201016323-65.383344415926.2453538695-111.714228578
210.00623596410737-0.01769283382890.01103099589850.0135377874964-0.003590206652110.00600254722523-0.03311270256580.08797453639880.0970259482121-0.326681733981-0.02276553007680.247123670321-0.185298380641-0.03723158473678.60223937241E-80.4418213244790.0475318815754-0.162421975340.5265584407550.06676008302820.509805829873-72.153720351735.8542759708-113.875887801
220.010824068402-0.0208649981111-0.01745679520360.00188382769184-0.000255091423712-0.0009831788493470.07770471626570.172346245715-0.109368050125-0.1224624147360.1368359238820.02156581031040.0920559442533-0.0874939846855-1.37847102332E-50.352940078977-0.02471485126530.01165433983650.290635485444-0.02405922961010.369056870659-51.226354713425.7097998683-107.039157983
230.027961679866-0.02903328037030.0324587395241-0.05805463174370.06453378636520.0125768575639-0.1761237378360.2240838713650.0537211772832-0.188145192180.05710725357770.0722199914842-0.253714622173-0.0350369960917-5.18908628439E-60.3650824580540.0353665146452-0.05765549416350.3026686849930.007698422583270.323100076239-63.367987630835.6712972983-107.696787785
240.06153643553860.109442417102-0.1353700511820.133365279744-0.1895057479630.258440508075-0.08172541127860.2775954750790.134761772585-0.50917290033-0.1315858141130.1863617808980.042377023022-0.151078185845-0.06451959316360.260839925401-0.0272762822459-0.1555037680520.370891804337-0.06794900568070.54498725367-72.621412217527.4971626714-107.429404682
250.033414305025-0.00747882951436-0.01434406630230.0255337120229-0.04067261761290.01932991701020.185159098079-0.226345027719-0.05694730088880.112790741391-0.02674715639730.0943031336465-0.04992616009470.0349614792212-3.31886385373E-60.320461374235-0.0472025073177-0.01432350051220.440754942201-0.0607258156720.491704159389-73.87989371332.0487869682-99.0166003134
260.04605344689840.0892193250984-0.02987637791580.1156091989140.01817001620220.0351043346732-0.125537570204-0.105278458155-0.1012138176430.07148967285370.144872444930.204476918004-0.1469784149690.139293275648-1.0790110089E-50.266620579750.01593084085360.02995564400510.4281479781120.05534499451020.38239346252-4.0583646005132.2263981526-120.203112904
270.197573229326-0.02193077689520.01773450717510.0534936098160.01629295772790.0816466656566-0.05037636629180.09951088369490.150782686178-0.05303661476790.1462751894530.03296740802960.02419324226550.0809704528622-8.5409748352E-60.2468118966530.004189787448530.04677887745550.34197137330.02116419907810.312662315805-13.911067160827.3181146563-118.145690874
280.1090612195330.0829029720002-0.0967952834477-0.00066378467852-0.04511788753560.07480981054880.112457969993-0.149162634130.06774045977280.02648548353630.108106539422-0.1297654724410.1629629778860.286037870507-1.86934267757E-50.284489276160.01341785118790.03552198988690.3716966267990.02011111492480.324862057806-9.7667290935225.6081549374-110.609260664
290.0385230798540.01895479338160.02274561063180.0003551807097850.02265750182630.00296831304996-0.1041060727740.0316269891197-0.1250063505350.1059611299660.1200585022270.03496625596380.08810002718740.1450594985579.93199647589E-60.2390948461360.04258036322460.06292817986020.395146164534-0.006000801916840.292867706024-5.277189863123.3878297855-121.444481082
300.07328672169170.307826392929-0.01098033602590.292225322573-0.02822569468960.3000492363560.0482712983838-0.01180912972650.174265644467-0.01937837609140.0444151851898-0.06555318356890.03607143822880.09861533553622.92664274291E-60.2211178477770.02229369400120.02094588594930.44348006680.04209435217750.278785848846-3.9905818523727.8283492157-123.692238969
310.0584184161512-0.0508969586670.026922917560.0688515532465-0.02091671742990.009078272209720.129033787243-0.1803598965960.0531364023113-0.192833247299-0.110602157753-0.115936604067-0.317447632280.2472838423047.16575570876E-60.4598744374790.01028256687530.09897273926090.59483265306-0.01297668678910.52163051804917.375826409627.1291143888-137.968107514
320.1099616822360.05916046875440.02877237589440.004276368280750.01269858517560.1005108165310.0342144434885-0.303718969123-0.0264821970554-0.1014639709210.115045480181-0.1784193595980.001548349823880.05811561895615.67154815328E-50.4534619230610.07135882902070.1274115248920.3667028957030.02453219236910.39575178896411.68139582724.6141690423-137.432914789
33-0.0004107101115280.001923969374760.00572235338050.00269936904084-0.00467302628430.005983282316670.1354142692950.1041212040690.166254605801-0.1482986802650.07421416703680.00426651356365-0.0516806309686-0.0350374342279-4.45427020174E-60.862528318965-0.237088163960.3639921078560.9690274565790.0593816629460.82803874289719.983466344834.5944593893-148.77716717
340.01083929135970.0210021515-0.01127058172330.008570115402280.00654999176312-0.00091915823076-0.0787442546268-0.03358217548910.121706773942-0.1631295315410.166145469026-0.115666437607-0.166848006840.2463218559324.21710068789E-60.508698201071-0.02728315592310.1986042712270.571575383508-0.1150027971010.73390632617423.04641490132.3526854657-135.871667204
350.643193807367-0.242215832503-0.4089673799390.6883822288830.1373701609881.04656614440.06299622420250.0968606192885-0.0261126881649-0.4329943612750.3730935917980.444282118510.310487962459-0.8876159088911.084362463310.403801854298-0.183880229569-0.1233602850570.6699514373520.221099942110.369909222562-25.455661747225.8883249033-137.048675739
36-0.0944052982941-0.154615806835-0.1548402632020.212096084236-0.08403253356750.00933113815071-0.02880131538660.0723376040640.0974080556986-0.2285766767630.4964572010430.2341489260940.175480666482-0.6054052509290.01018714903920.389354915951-0.0887091772549-0.03357186793950.4919878582660.1486076689590.359618926423-22.77937115825.9165716728-134.58233226
370.2340989905150.1802610893460.06239058961250.2380895925410.05848060416010.4492805612330.1763405520860.0031419102632-0.0521545561322-0.4280197021880.0256006392261-0.04164840239610.1996819037820.0913126962290.002298910996690.519204250030.06789525197440.09608825703930.277594064223-0.01268863797650.2965470380614.1524255586623.3060233014-147.607756401
380.1803961367930.07396528842690.1369211832370.0240587890893-0.136422249320.06470469195950.0313418457983-0.193412130242-0.0514524180703-0.2621064600830.0881683090680.1416754118780.1521178825040.08357131962692.36864291835E-50.5916477261420.1022569748310.06644840635590.323743357754-0.002511010751520.3639661785132.2327667467926.4143052442-144.200901143
390.2531604676550.273078112036-0.1073901130540.302717331753-0.0688641725050.6191036074370.04180618656880.0789766496418-0.1422342899-0.5568585134950.1085997768870.06888441113120.2296899513590.1982726304850.05028988210380.7050312810590.1070575745930.01853126308360.257644257293-0.0393101884660.3334228640083.310298692517.9645929842-152.240771662
400.1784726725160.3211225147170.2798661088980.4787964207390.2896179974150.35467298478-0.02266834902160.03682134004630.004947820851650.0417751777430.0676837211728-0.0208805956617-0.003878336176580.04136578991674.08025874089E-60.241504781948-0.0272240713879-0.01283706370630.2669397674690.01008360604450.275835805428-18.207167795521.9170704235-56.1713004548
410.7916664416720.0997161953603-0.2867023205150.238923820021-0.2227044870040.381549029297-0.0673306013324-0.119669303446-0.103782598217-0.209491309307-0.01436248935970.06765861480570.1476207387940.03190888349422.13388828164E-60.388021151877-0.0005455513529970.007260715529450.2250988138750.02562088182150.311553846728-36.94772200339.09408595376-77.8787302694
420.01780048192230.0231630367994-0.01878328823190.01274974975170.02041481871260.00860110359012-0.1057598609870.123574902378-0.184228534051-0.1519552894020.1250917114640.1479071324840.0845803771793-0.193318216599-3.3506005735E-60.472893686095-0.0977219934345-0.06977689997480.3422755776740.08550411496220.463489765744-47.03682523481.92165368122-75.5027278925
430.290552035342-0.05138304765990.09400809019510.0769821126126-0.04243641407540.120711909639-0.05197728273040.2713996459750.160705494606-0.16602257126-0.124151938215-0.0179637865266-0.4081874369790.379825463882-1.4773153075E-60.461056332271-0.155019302273-0.01024502853670.4989847428580.05474176685540.28103956805-8.5454824357833.7809390261-76.4871566752
440.353101896809-0.4723148415370.1655925272160.1955432375520.2622931231860.407730819068-0.1220365334690.2129367847010.122473552722-0.01394150432030.184231325648-0.038720986716-0.2288844310980.5726803835190.002021309665130.34951458029-0.162127809027-0.004466640520460.571011747546-0.007083258664750.280590581276-3.4835949999332.5660872839-71.2366261967
450.1519569024-0.0292614785631-0.02393749319710.0567911576749-0.305952392350.6480195088750.135626232259-0.1139097510950.0360101352942-0.00589967555029-0.006776220883040.0910974002990.07487978390330.133494078062-4.55416451674E-60.271189781401-0.00689041695733-0.002481028466430.256080732316-0.009989406251150.275156252579-30.071049081818.7671251901-84.7120315525
460.2038527752520.310680441162-0.2359732268650.148963790771-0.09190443993820.1670957707080.251314276636-0.2567033050540.001697276330190.00371890476685-0.23349457639-0.127794990656-0.04120375024460.3468964228960.0006115225640420.3477291468220.03137445688430.009675369129180.330737810440.009799955441730.31916613262-27.032725417917.4788417122-80.8017076407
470.0444623591230.199445937635-0.07093067372470.00537936245646-0.1502093453350.3063484555590.1031974603-0.08173321811910.0692673908918-0.07101462376880.0834880561990.150604841815-0.120138767720.04873160218541.98139799439E-50.325448536075-0.01084592283920.008418745403460.2618992163690.05400339124750.323972604401-40.495567709524.143051327-83.6391216235
480.0537316104378-0.02654174609990.05493513356370.0990655994832-0.1089743645160.4636410642190.144343706137-0.204020699768-0.085755220082-0.0692632360375-0.0666713384964-0.0117739363794-0.0214796976070.06961222955551.06628172072E-50.312792938519-0.0212084004831-0.002624783621460.3605418073150.006001961226120.287050425788-23.700668697523.9728336804-94.9760888694
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 84 )
2X-RAY DIFFRACTION2chain 'A' and (resid 85 through 182 )
3X-RAY DIFFRACTION3chain 'A' and (resid 183 through 270 )
4X-RAY DIFFRACTION4chain 'B' and (resid 0 through 11 )
5X-RAY DIFFRACTION5chain 'B' and (resid 12 through 30 )
6X-RAY DIFFRACTION6chain 'B' and (resid 31 through 41 )
7X-RAY DIFFRACTION7chain 'B' and (resid 42 through 51 )
8X-RAY DIFFRACTION8chain 'B' and (resid 52 through 61 )
9X-RAY DIFFRACTION9chain 'B' and (resid 62 through 71 )
10X-RAY DIFFRACTION10chain 'B' and (resid 72 through 83 )
11X-RAY DIFFRACTION11chain 'B' and (resid 84 through 90 )
12X-RAY DIFFRACTION12chain 'B' and (resid 91 through 97 )
13X-RAY DIFFRACTION13chain 'C' and (resid 0 through 83 )
14X-RAY DIFFRACTION14chain 'C' and (resid 84 through 171 )
15X-RAY DIFFRACTION15chain 'C' and (resid 172 through 216 )
16X-RAY DIFFRACTION16chain 'C' and (resid 217 through 270 )
17X-RAY DIFFRACTION17chain 'D' and (resid 0 through 11 )
18X-RAY DIFFRACTION18chain 'D' and (resid 12 through 19 )
19X-RAY DIFFRACTION19chain 'D' and (resid 20 through 30 )
20X-RAY DIFFRACTION20chain 'D' and (resid 31 through 41 )
21X-RAY DIFFRACTION21chain 'D' and (resid 42 through 51 )
22X-RAY DIFFRACTION22chain 'D' and (resid 52 through 61 )
23X-RAY DIFFRACTION23chain 'D' and (resid 62 through 71 )
24X-RAY DIFFRACTION24chain 'D' and (resid 72 through 90 )
25X-RAY DIFFRACTION25chain 'D' and (resid 91 through 99 )
26X-RAY DIFFRACTION26chain 'E' and (resid 1 through 17 )
27X-RAY DIFFRACTION27chain 'E' and (resid 18 through 52 )
28X-RAY DIFFRACTION28chain 'E' and (resid 53 through 75 )
29X-RAY DIFFRACTION29chain 'E' and (resid 76 through 91 )
30X-RAY DIFFRACTION30chain 'E' and (resid 92 through 116 )
31X-RAY DIFFRACTION31chain 'E' and (resid 117 through 145 )
32X-RAY DIFFRACTION32chain 'E' and (resid 146 through 174 )
33X-RAY DIFFRACTION33chain 'E' and (resid 175 through 184 )
34X-RAY DIFFRACTION34chain 'E' and (resid 185 through 198 )
35X-RAY DIFFRACTION35chain 'F' and (resid 3 through 73 )
36X-RAY DIFFRACTION36chain 'F' and (resid 74 through 109 )
37X-RAY DIFFRACTION37chain 'F' and (resid 110 through 162 )
38X-RAY DIFFRACTION38chain 'F' and (resid 163 through 188 )
39X-RAY DIFFRACTION39chain 'F' and (resid 189 through 244 )
40X-RAY DIFFRACTION40chain 'G' and (resid 2 through 120 )
41X-RAY DIFFRACTION41chain 'G' and (resid 121 through 190 )
42X-RAY DIFFRACTION42chain 'G' and (resid 191 through 202 )
43X-RAY DIFFRACTION43chain 'H' and (resid 3 through 37 )
44X-RAY DIFFRACTION44chain 'H' and (resid 38 through 109 )
45X-RAY DIFFRACTION45chain 'H' and (resid 110 through 162 )
46X-RAY DIFFRACTION46chain 'H' and (resid 163 through 188 )
47X-RAY DIFFRACTION47chain 'H' and (resid 189 through 215 )
48X-RAY DIFFRACTION48chain 'H' and (resid 216 through 244 )

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