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- PDB-9bu0: Structure of human MAIT A-F7 TCR in complex with human MR1-salicy... -

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Open data

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Basic information

Entry

Database: PDB / ID: 9bu0

Title

Structure of human MAIT A-F7 TCR in complex with human MR1-salicylaldehyde

Components

Beta-2-microglobulin
Human TCR TRAV1-2_ALPHA
Human TCR TRBV6-1_BETA
Major histocompatibility complex class I-related gene protein

Keywords

IMMUNE SYSTEM / antigen presentation / MAIT cells / T cell receptor / 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 / 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

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.89 Å

Authors

Awad, W. / Rossjohn, J.

Funding support

Australia, 2items

Citation

Journal: J.Exp.Med. / Year: 2025
Title: Cigarette smoke components modulate the MR1-MAIT axis.
Authors: Awad, W. / Mayall, J.R. / Xu, W. / Johansen, M.D. / Patton, T. / Lim, X.Y. / Galvao, I. / Howson, L.J. / Brown, A.C. / Haw, T.J. / Donovan, C. / Das, S. / Albers, G.J. / Pai, T.Y. / Hortle, ...

History

Deposition	May 15, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 25, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jan 29, 2025	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.pdbx_database_id_PubMed ..._citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	9bu0.cif.gz	765 KB	Display	PDBx/mmCIF format
PDB format	pdb9bu0.ent.gz	527.5 KB	Display	PDB format
PDBx/mmJSON format	9bu0.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9bu0_validation.pdf.gz	1010.9 KB	Display	wwPDB validaton report
Full document	9bu0_full_validation.pdf.gz	1 MB	Display
Data in XML	9bu0_validation.xml.gz	65.4 KB	Display
Data in CIF	9bu0_validation.cif.gz	85.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bu/9bu0 ftp://data.pdbj.org/pub/pdb/validation_reports/bu/9bu0	HTTPS FTP

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Related structure data

Related structure data	9btxC 9btyC 9btzC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#62 - Feb 2005 Major Histocompatibility Complex similarity (1) #63 - Mar 2005 T-Cell Receptor similarity (1)

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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: Human TCR TRAV1-2_ALPHA

E: Human TCR TRBV6-1_BETA

F: Beta-2-microglobulin

G: Human TCR TRAV1-2_ALPHA

H: Human TCR TRBV6-1_BETA

hetero molecules

189 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by author&software
Evidence: surface plasmon resonance

Unit cell

Length a, b, c (Å)	217.092, 71.188, 144.387
Angle α, β, γ (deg.)	90.000, 104.760, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y

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Components

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Protein , 4 types, 8 molecules ACBFDGEH

#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 / Fragment: UNP residues 21-119 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli (E. coli) / References: UniProt: P61769
#3: Protein	Human TCR TRAV1-2_ALPHA 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 TRBV6-1_BETA 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 , 4 types, 120 molecules

#5: Chemical	ChemComp-NK / SALICYLALDEHYDE Mass: 122.121 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₇H₆O₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 112 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	Y

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Experimental details

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.97 Å³/Da / Density % sol: 58.64 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: PEG 3350, Na acetate, BTP

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9322 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 10, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9322 Å / Relative weight: 1
Reflection	Resolution: 2.89→48.27 Å / Num. obs: 148434 / % possible obs: 98.1 % / Redundancy: 3.1 % / B_iso Wilson estimate: 40.35 Å² / CC_1/2: 0.879 / Net I/σ(I): 10.47
Reflection shell	Resolution: 2.89→2.993 Å / Num. unique obs: 14575 / CC_1/2: 0.866

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
XDS		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.89→34.99 Å / SU ML: 0.3545 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.723
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2377	3488	4.24 %
R_work	0.2031	78765	-
obs	0.2045	82253	87.9 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 38.52 Å²

Refinement step

Cycle: LAST / Resolution: 2.89→34.99 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12332	0	50	112	12494

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0089	12856
X-RAY DIFFRACTION	f_angle_d	1.0656	17529
X-RAY DIFFRACTION	f_chiral_restr	0.0543	1887
X-RAY DIFFRACTION	f_plane_restr	0.0097	2282
X-RAY DIFFRACTION	f_dihedral_angle_d	22.5222	4539

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.89-2.93	0.323	141	0.2458	3115	X-RAY DIFFRACTION	86.16
2.93-2.97	0.276	128	0.2416	3053	X-RAY DIFFRACTION	85.37
2.97-3.02	0.303	135	0.2444	3085	X-RAY DIFFRACTION	86.05
3.02-3.06	0.2786	137	0.2452	2999	X-RAY DIFFRACTION	84.62
3.06-3.11	0.3513	131	0.2451	2957	X-RAY DIFFRACTION	82
3.11-3.17	0.3661	133	0.2479	3064	X-RAY DIFFRACTION	84.38
3.17-3.22	0.2847	135	0.2412	3086	X-RAY DIFFRACTION	86.31
3.22-3.29	0.2479	135	0.2267	3112	X-RAY DIFFRACTION	87.99
3.29-3.35	0.2757	139	0.217	3133	X-RAY DIFFRACTION	86.15
3.35-3.43	0.2894	135	0.2169	2966	X-RAY DIFFRACTION	84.04
3.43-3.51	0.2516	146	0.2145	3149	X-RAY DIFFRACTION	87.94
3.51-3.59	0.3017	144	0.2195	3223	X-RAY DIFFRACTION	89.81
3.59-3.69	0.2777	146	0.2078	3234	X-RAY DIFFRACTION	90.71
3.69-3.8	0.2016	137	0.2117	3279	X-RAY DIFFRACTION	90.11
3.8-3.92	0.2047	146	0.1984	3212	X-RAY DIFFRACTION	89.88
3.92-4.06	0.2501	140	0.1967	3232	X-RAY DIFFRACTION	90.91
4.06-4.22	0.2386	150	0.1931	3246	X-RAY DIFFRACTION	89.7
4.22-4.42	0.2048	144	0.1685	3229	X-RAY DIFFRACTION	90.57
4.42-4.65	0.1807	134	0.1639	3219	X-RAY DIFFRACTION	90.3
4.65-4.94	0.1716	142	0.1702	3211	X-RAY DIFFRACTION	89.58
4.94-5.32	0.1901	144	0.1799	3190	X-RAY DIFFRACTION	89.5
5.32-5.85	0.2447	136	0.1965	3112	X-RAY DIFFRACTION	86.02
5.85-6.69	0.2378	141	0.2129	3192	X-RAY DIFFRACTION	89.21
6.69-8.41	0.2092	145	0.1948	3225	X-RAY DIFFRACTION	89.99
8.41-34.99	0.1805	144	0.1909	3242	X-RAY DIFFRACTION	90.32

Refinement TLS params.

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

ID	L11 (°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)
1	1.38473245675	-0.879459544238	0.33190730507	1.65446248946	0.808886800424	0.92930555724	0.0366104120067	0.0706665981118	0.154282234954	-0.210133412145	0.0130750797283	-0.0960655041443	-0.0951207378876	-0.0151895325117	-0.0539218422981	0.238344256045	-0.0457955031601	-0.00929596320345	0.258439534927	0.0651289817993	0.314424388717	48.277477341	78.7536404882	225.161867482
2	1.61437394862	0.362033921678	0.23807191228	1.11403708309	0.249044312386	0.237962496728	0.0798148451441	0.326844292962	-0.0226283805112	0.0456081136718	0.0463766359292	0.127386575386	0.0839714385488	0.142498803366	-0.0937029063399	0.204464223004	0.0284228344389	-0.00657842844421	0.343049045782	-0.0289383569457	0.172184938857	40.3853337843	77.6871719644	236.40048717
3	1.18590750754	-0.141724790881	0.275872655343	0.774121211181	0.207412509572	1.77588854574	-0.170744627824	-0.202622730529	0.449607899685	0.208195095543	0.0577723255355	0.044637778766	-0.400583778976	-0.0556353194232	0.162243305079	0.347217293351	0.0924026184887	-0.0508519386064	0.388098829373	-0.0964882386107	0.456467238131	67.3458326836	81.9457828276	256.824974918
4	2.77077894739	-0.704506237391	0.121529758174	1.92918977297	-0.0922535331789	1.03761743379	0.0425132139425	0.0542107085526	0.767993771298	-0.0361693489228	0.0561900071668	0.02868840559	0.220033125436	-0.0307955280073	-0.132444327198	0.359438939583	-0.0688347867647	-0.114972067261	0.221039395933	0.00959433229618	0.633202027653	62.1573155469	93.0005065585	239.812662963
5	0.1130550642	0.153017598151	-0.345602723708	1.07803388486	-0.0720279019028	1.14718030842	-0.121555760046	0.0952582907251	0.149130126037	0.0924494746231	0.08572902529	-0.716556119996	-0.154308159234	0.591747540124	0.124972330875	0.282391510778	-0.0798735179151	-0.0401669657716	0.505117920868	0.0277408752235	0.694437946517	73.0924016296	85.1168273195	238.938423917
6	1.99993840836	-1.49533199948	-3.10316081567	0.153793819519	0.31566064529	0.656020914267	-0.277771215074	0.685707200461	0.465558925792	-0.307923079989	-0.30755845284	-0.00897875851973	-0.155426936739	0.306989008371	0.457993427597	0.291648333857	-0.0790945447346	0.122936848872	0.68842305449	-0.0265051011999	0.801816127107	54.5032280476	94.0626364749	230.243865284
7	1.49873110071	-1.21125088315	1.15281794546	0.939356826091	-0.906885158931	0.854718582577	0.0415902257922	0.0194068862984	0.37222323251	-0.287416026059	-0.346940448052	-0.74304049579	-0.233686984295	0.278940703109	0.273039160603	0.387421783307	-0.0202131765697	-0.0494129254744	0.48063403246	-0.0992193293506	0.811255356903	74.1305727259	94.7014717085	229.558039851
8	5.77737833462	3.13389775034	0.22330939082	1.68633663284	0.115344033495	-0.00110528350066	-0.005330938072	0.272691963796	0.033330607655	-0.160156304231	0.0375376722453	-0.0518359010797	-0.0813775362166	0.31854138091	-0.0446990261974	0.259463771077	-0.0361186679214	-0.118782009912	0.922606864186	-0.297789386596	0.507225803997	66.6657338995	84.353819937	227.826751294
9	2.91067156071	0.866720705046	-0.53532635856	0.430285313275	-0.250922183319	0.136996006595	-0.474478183733	0.458284075064	-0.128135885266	-0.328795524829	0.292167042518	-0.216410128975	0.102548597686	0.316953946218	0.229980627489	0.301300609229	0.00125505718602	0.0995751283907	0.316781117775	-0.0539582758404	0.276884410549	51.2311794797	85.7398788291	235.845279801
10	5.22771770261	-0.724962088167	-1.68379615421	1.80391305719	-0.330130833845	1.46621755529	-0.0221029649063	0.282834438537	0.276375441677	-0.0761229770435	-0.071724579188	-0.44914339172	0.305235990849	0.1104631222	0.154216971893	0.273247265636	-0.0346870468836	-0.0455660158258	0.334679387501	0.00259316409325	0.361912226634	68.952667617	85.7339314763	233.32015743
11	1.3559573244	-1.35396693874	0.207855149108	1.31275848455	-0.341717571692	0.779789345019	0.0713312693617	-0.540478969976	0.267018257155	0.44018070881	-0.13588338018	-0.433811795796	-0.432277227337	0.18594085254	0.155191285431	0.471216510131	-0.293354910545	-0.150199060881	0.598978401292	0.0747372292864	0.822291816641	76.4112551778	94.9229136209	235.616311177
12	2.56433611175	-0.732755362599	-1.04447204383	1.16015522246	0.465198021978	0.444504983697	0.231699827034	0.186572533518	0.373706652696	0.295242054901	-0.225620172676	0.0427172228444	-0.352517452765	-0.118695789056	0.18113412357	0.38388999833	-0.0501509323907	-0.218178549843	0.680657186654	-0.143227967464	0.783600527067	66.4908826525	99.2336846249	237.022114272
13	0.6247191174	0.233831953474	-0.316891004038	1.98016928294	0.136389894736	0.634797579308	0.0107985563972	0.105862270828	-0.0217814461397	0.0846402549659	-0.0228199836384	0.259605988774	0.00742303011106	0.0418672059708	0.01124407372	0.242311722791	0.0233383576342	0.00817090019966	0.260947917799	-0.0366975608972	0.255633774786	-6.64295150022	64.0350915533	161.383260608
14	1.73019840118	-0.295075618189	-0.260172880562	1.8761699428	-0.519562907352	1.14548753647	-0.101857815786	-0.151854720314	0.0334185217576	0.242196700194	0.0334775375229	-0.0997772909976	0.107583070611	0.14479264127	0.0355688697794	0.257335537793	-0.0328207864006	0.0123732448276	0.297689203754	-0.0177927766918	0.163320441627	1.47181352332	57.3682055092	171.889378169
15	1.90213593885	0.82453380904	0.512580176229	1.26546199056	-0.313829079964	0.639065729729	-0.0421015417735	0.145767471526	-0.0462577732013	0.190002966094	-0.0343739991512	0.15139584914	0.0387952097988	0.00251964793949	0.130744585362	0.316361762132	0.0743638600867	0.0503417760121	0.224751969962	-0.0238334352389	0.334669275878	-22.3955784187	73.8831988401	192.348882694
16	2.98308731706	-0.0932900446342	0.0396038972791	0.266533197273	0.0923960090975	1.14438285176	-0.0535867472294	-0.460526780827	-0.168730537818	0.0410063229732	-0.0336247749846	-0.0547373261755	0.0653285826205	-0.0420205889115	0.072407767322	0.284557438676	-0.0533229769853	-0.00682671219852	0.274351215311	0.0864611127629	0.208280885301	26.5407798598	64.3024543623	160.927330997
17	2.90231219301	-0.317521777623	-1.98407256887	0.366656332428	0.688500766841	1.92742907151	0.0476589826492	-0.65032155109	-0.0304344200349	-0.117421820535	0.260860971218	-0.096583029343	-0.140851635958	0.918979695657	-0.255040303869	0.387321295395	0.068030199323	-0.00560524583733	0.41202728278	-0.0497762322291	0.353355924559	52.4113145913	64.2792297156	143.516503293
18	1.84445268696	-0.58852551	0.715752536256	1.24170359904	1.01092369899	1.89030324276	0.200997871581	0.210017307423	0.198175784173	0.136752053868	0.468887777172	-0.544417883808	-0.0476699969952	0.311515820228	-0.654599030381	0.378494085845	-0.0336530189519	0.0305700802694	0.555608563994	0.0800999880257	0.606086213788	54.2757366882	63.9346480483	140.435905989
19	0.359751457914	0.143721691053	-0.264772095526	1.08249446599	-0.17167199672	0.201249433396	0.056762775628	0.566689809597	-0.0177244641017	-0.389303612379	-0.36975416285	0.03800374241	0.242993904428	-0.0556287554804	0.352200865815	0.363840168743	0.0491241459996	0.0145518249171	0.701962837095	0.0453483790799	0.249254294902	18.6921380489	63.325632117	131.398484176
20	1.98382999651	0.381205580054	-1.03026201023	4.50678087439	-3.10705732202	5.64467980338	-0.153152663316	0.0752763084668	-0.0414731820024	-0.464496662878	-0.145591045271	0.106868652055	0.343115927952	0.137763831799	0.185226009767	0.353105562079	-0.0706894799503	0.011702277341	0.309297310265	-0.0264056599175	0.202616504078	10.7666002738	55.4026539165	142.324465899
21	2.23975582068	0.401047607204	-0.335898929928	1.97102889339	-0.0873662402644	1.352210516	0.126353765291	-0.697734240356	0.288158550572	-0.251102609591	-0.433634565194	0.0141229864024	-0.0483387043436	0.570998369878	0.272610597267	0.274011605406	-0.0252248448717	-0.0365347143697	0.496278592712	-0.00480671090723	0.183823959974	11.9470422106	67.8703346153	145.853575146
22	2.13377651404	0.79557049305	-0.854678115662	2.86233124763	-1.32192717758	2.27897291283	-0.359623212457	0.594870212895	-0.250979500007	-0.871247390932	0.405200127151	-0.266306462017	0.620207255118	-0.216721278548	-0.0789167276624	0.314311435687	-0.0666536373438	0.00395551134616	0.376768676797	-0.0658380296833	0.204619055286	7.84614134304	63.2816145321	137.702877812
23	0.95264809737	-0.302478163579	0.616502371827	2.87333001305	-0.271616531672	1.97319086819	-0.327833544138	-0.0473313700775	0.237432057726	0.335968429027	0.140070523631	0.00764761390742	-0.245461380438	0.0574170813896	0.200608179454	0.232917444524	-0.0371544141691	-0.00779967870047	0.526272621664	0.0140077953348	0.263737077767	15.6527608849	61.4834333884	147.912384666
24	2.95429706448	-0.212163580968	-0.871325233391	1.01305863007	1.22246976531	1.72297794886	0.377795545032	-0.036468662458	0.129597516647	0.345207984275	0.427392795417	-0.142826036896	0.226154509156	0.151814575233	-0.61997672287	0.327970667072	-0.0922685933592	0.0240330840085	0.579606120518	0.111692401439	0.316659175449	27.388714468	68.5082052555	126.378371748
25	1.23306277794	0.700561372227	-0.391150346723	1.53464655481	0.632687954956	0.747605951984	0.117706005475	0.0803623068519	-0.0389650712216	-0.33298160841	0.0108419663388	-0.322522971697	0.347311554086	0.409654526435	-0.145406440618	0.501071016355	0.113684834142	0.00490943467168	0.738130679898	0.112220170458	0.519369580884	56.1638472214	54.7506519972	133.605124333
26	2.9371090532	0.950340468718	-0.0477565501894	0.8726865262	0.170914057261	1.66504803305	0.382344005379	-0.453070224498	-0.088067429258	-0.132762698287	-0.146748565746	-0.00784156084146	0.285091791082	0.621227686394	-0.234920976771	0.384289484077	0.0440573954996	0.0330392029361	0.451669060939	-0.0375996471394	0.228522989642	40.3638070859	58.2671010307	131.883019523
27	0.682479504711	-0.102519355581	0.290726387914	2.53033846503	-0.375565607749	1.60672955181	0.0298031563075	0.0872975675764	-0.186412795879	-0.0850680533571	0.234007374713	0.437152073778	0.522477420663	-0.0319470415809	-0.247453050486	0.396685664851	0.0341395322621	0.0122832569261	0.240029257141	-0.0404875320944	0.342492203115	39.6419589795	64.48722467	133.803235884
28	0.653949421542	0.262134411006	-0.812644939216	2.6543172568	-0.0210742683956	1.65720742668	0.353673232602	0.646215119671	-0.287401643151	0.417802298501	0.0917646387536	-0.352851056958	1.21341937025	0.409787395665	-0.395150924134	0.571950309277	0.10977456927	-0.160843351543	0.615389957028	-0.103941815388	0.357081435742	46.3443257234	52.4821358316	134.006376777
29	2.72294102488	-0.593848460451	-1.41731082994	3.82767767203	-1.87083217855	3.65215880087	0.249719712779	0.343259444922	-0.235346041533	-0.494218880061	1.02321478192	0.341766393252	0.220675077702	-0.420608910851	-1.08418169819	0.576491100305	-0.0226420422539	-0.094061384596	0.325778922309	-0.029206260073	0.495236676449	30.0251005827	60.4385394792	120.038759985
30	2.94243959073	-0.712500989987	0.570366422499	3.78130471542	-0.601121895804	2.47330648916	-0.143055841376	0.287026356167	-0.295400369126	0.160427648903	-0.0994546425425	-0.195324815254	-0.0179574789368	-0.0378530544295	0.227809290337	0.172468570574	0.00540852180957	0.0269172249329	0.378801363555	0.077234857076	0.28405570629	-25.5559126733	59.7806136043	175.63673302
31	0.968081588519	-0.0221851171118	0.476950875623	0.587573119626	0.0234497643912	1.3450092383	-0.151051309653	0.293807120437	0.271870477378	0.205768795414	-0.066801964689	0.58249672105	-0.164903392076	0.0148121131167	0.175158210773	0.394806920389	0.0156786519379	-0.053851294338	0.196281312782	-0.00952575485629	0.463253778014	-30.2793860205	74.2576970141	176.595726766
32	3.30037644748	-0.525831102587	-0.755523080666	0.846929169259	0.455818523161	0.651558401321	0.123952923323	0.260454503502	0.210063569525	-0.344279179464	-0.0676922952173	0.155084475128	-0.140894347832	-0.0317302473708	-0.0429580724131	0.333923904485	0.0113932439985	-0.0229782893569	0.330987830645	-0.0527054480679	0.309555067795	-28.2295332915	66.1549219492	166.010053268
33	4.15144367768	-2.0484613837	-0.885161988951	2.07861475065	0.640497340761	0.763893912005	0.206124826317	0.234101828327	0.197743428786	-0.237321982432	-0.198900716444	0.183139053716	-0.0780209301257	-0.170912946219	0.0463026173177	0.37198435852	0.0452490775976	-0.0117843267028	0.251881580715	0.0383114300836	0.351756140398	-27.7963493001	69.1064889225	172.624010204
34	2.05391689159	-2.48965773682	-1.31895314183	4.06186865215	0.35152421775	2.4034127605	0.00690461352662	0.452296410754	0.217843384424	-0.503376171482	-0.385951319323	0.385449777175	0.212274858043	-0.296338437884	0.32505725109	0.230799737651	0.0714544437902	-0.0976983515525	0.543658534967	-0.131660207509	0.455530548064	-32.9072213924	57.9720164566	169.058440469
35	1.73584182426	0.217980426041	1.21614895538	4.61079047114	0.880941763755	0.981398850929	0.150314991976	-0.411789291143	0.18746667406	0.73644313966	-0.00847974489935	1.0531905013	-0.648289970631	0.0329639965406	-0.0640189539532	0.524494072169	-0.0984675813733	0.203441905669	0.255776247648	-0.0975120068235	0.472491311089	-36.9172134759	67.4743184805	179.474361422
36	1.44063112141	0.764399772676	0.197626794487	2.85576752226	0.355172376339	1.9877474985	-0.134012492081	-0.391444500909	-0.198606998903	0.150470060716	-0.0821719656127	-0.249269079908	-0.334406355754	-0.210229073322	0.17296237201	0.230146506245	0.0648331735361	0.00914665636493	0.426467756186	0.0917558035	0.113316442035	18.8629621913	51.3400305559	221.520458511
37	0.128396394814	0.162724024916	0.126086711781	1.31967932506	-0.606470401143	1.40490851514	-0.0748931493442	0.763809973106	-0.271909548625	-0.0506171587082	0.376195520393	-0.136927399414	0.144273637925	-0.103922022009	-0.201506520776	0.242414314242	-0.0324519752263	-0.082789379269	0.35154910049	-0.0814090357332	0.355964774654	25.736806257	58.6660663349	224.808921014
38	2.29464052509	0.00703768598827	-1.20196195049	0.788392822745	-0.0363687016058	0.648249223992	0.0240717239476	0.374954476584	0.636840717812	0.209717586282	-0.24921302901	-0.0777443417158	-0.180569347165	-0.503791176728	0.179824063933	0.229429887055	-0.0604898970202	0.0069675182443	0.174098707754	0.0940950783026	0.418479930404	19.4685590811	64.9038088379	217.964583158
39	2.95766502892	0.819243442412	1.42870380855	2.29704332937	0.656597670465	2.93073906294	0.197552767114	-0.157785990101	-0.0837150054441	0.420471029207	0.08981818335	0.185258774099	0.104111036425	-0.142014729768	-0.267338829145	0.342903387669	-0.0341499338156	0.0292084629544	0.337160876391	-0.024833188863	0.286693912698	20.6800914132	61.9909080251	232.678172327
40	1.65037530198	-0.12022680905	1.36574690806	1.02628319784	0.0521447954499	2.33670021734	0.0143947421607	-0.453716070732	-0.458326938968	0.139619574196	-0.0427012794959	0.107968600789	-0.204101250855	-0.491186551184	0.00223893517204	0.323574455455	-0.0279296270408	-0.0564133512309	0.373562122611	0.05464736988	0.245446232434	12.1821814062	57.8497106961	224.476508336
41	1.40183391287	0.554513052383	0.506811088014	0.614417802768	-0.0636464131706	0.976279637842	0.0893153893687	-0.022538734932	-0.0525301309476	-0.00340297638628	-0.086945724938	-0.050546261581	0.0742972678626	-0.0296555020634	-0.0169130809369	0.241857582163	0.0178142734718	0.0555560996137	0.308120509963	0.0207519452598	0.206925720067	9.79380845415	52.5019133229	209.1601968
42	2.30029096248	0.0914497505558	0.681225402547	2.84205309988	-0.0311785190328	2.88699152893	0.321117241792	0.550881802592	-0.444655232408	0.351518461585	-0.54460411874	-0.312446623049	0.706193531631	0.615915250402	0.184688870747	0.456858141746	0.110341333045	0.0425347640675	0.625541097926	0.205536024394	0.462255246838	3.24630393722	40.1190567326	205.574703761
43	3.44221263446	-0.773613367723	0.232271180572	4.6254283154	1.20421704973	4.13229181552	-0.0482070480045	0.20129101243	0.644355983252	0.444583959909	0.0742290377958	0.0981921941889	-0.176268483825	0.507697320637	-0.0862392486707	0.218735828602	-0.142784961036	-0.00265484224826	0.337387691067	0.1400518531	0.342270694045	0.153648787263	52.3747837181	206.081201465
44	1.73110330393	0.227534138518	-0.741054950077	0.420088910884	-0.468896233259	0.723249264008	-0.576232771383	0.156352164928	-0.466343803239	-0.0417957312853	0.00811665559082	0.755142768196	0.681821548373	0.00365420155251	0.503573112797	0.54671879568	-0.0920558449264	0.0610369498059	0.261195613821	0.0371919305768	0.402416266685	-0.848508495438	42.7497989494	198.071444509
45	2.05211747386	-0.573431013601	-1.11906717144	3.80798971057	-0.716673680824	3.70633282035	0.93147819538	-0.0608094243612	0.0630633351193	-0.234817699861	0.179345029128	0.580697791275	0.403526489381	0.338333089972	-0.840384335768	0.414546280944	0.0311991044189	0.0462008490488	0.239614686484	0.0447239145894	0.377407090778	-6.60593422307	36.7994970116	204.402336358
46	1.40512528626	0.984345693004	1.35889487918	1.63680640018	0.081500590718	1.91677766304	-0.278528599032	0.288922618338	0.527267601409	-0.21221583963	-0.174907715028	-0.0149173779992	-0.371804860634	-0.0508803909117	0.451121315363	0.425897396004	-0.0901570265678	-0.112344033149	0.622911323165	0.10345713071	0.0847393186968	24.6322282369	66.9193173894	197.419709104
47	0.774785669277	0.149811920106	-0.431477140217	1.85185705152	0.451443579948	0.745246288013	-0.0224220192103	0.0782606314302	0.00590230978124	-0.210428214849	0.00718838084285	0.164906298969	-0.0247276508907	-0.0750776132538	0.0070766911361	0.22407792181	-0.0275661072771	-0.0213775925944	0.387807829545	0.023738934758	0.202907851398	31.4048694481	67.162412306	206.13507423
48	0.478054970128	-0.746736951414	-0.204199006107	1.80259698943	-0.38017751353	1.37512694964	-0.188212281819	0.0376743072568	0.364150660694	-0.134087743897	0.319439302168	-0.317438098304	-0.0353438576312	0.339137849165	-0.0796690915172	0.390711556031	-0.123025869361	0.023976776425	0.234268947925	0.00205945779666	0.386391492115	38.1082030716	71.9413977304	206.348833906
49	1.39102171027	0.0129760444834	-0.469466155386	1.96515926724	0.994987358868	1.29917603979	-0.0956761258193	0.226323441692	-0.0482208221564	-0.205956456433	0.106965516931	-0.165532894746	-0.176970874316	-0.049226851141	0.0700562179797	0.300908638121	-0.121451363805	-0.118538676925	0.498489979788	0.0641393232449	0.293348185114	32.3144642953	63.9502324236	201.268541014
50	2.78245763578	1.11308910445	-0.000712996267049	3.09170485983	0.449287881461	2.60662335314	-0.144146832085	0.30312001402	-0.0432050876806	0.649666512316	0.293868376883	-0.0579437039478	-0.477196785165	0.612623520125	-0.077227501468	0.353892647611	0.0297261942956	-0.0574965472692	0.264820171143	0.123536843098	0.299106917334	28.2406868794	72.56697924	217.403900135
51	1.66728791132	0.493781448014	1.53753966872	0.777801119977	0.421180143597	1.34476989405	0.412875488936	0.154256018006	-0.318354440724	0.336710388082	0.151742849985	-0.449512235303	0.737305543437	0.21787599529	-0.405849156956	0.531662627202	0.0809324885573	-0.00278365151678	0.188730893453	0.0105927033447	0.299051536109	24.1974772214	54.6040408027	189.503754779
52	2.77966428689	0.0335265337039	-1.42459091623	1.48916887133	-0.0517983851232	1.27065614442	0.134670297083	-0.330886592382	0.178279338407	0.240908628488	0.0311101729537	0.150252900616	0.015363055517	0.416361613128	-0.094937753082	0.308650711551	-0.0834829700504	-0.00635057419182	0.315888637467	0.0249711438915	0.17765445002	0.229830686223	54.4512406304	195.509171854
53	3.19765353458	-0.0800048356568	-0.829038526491	0.816987004204	0.29216603768	2.37067793896	0.139784432869	-0.6143306219	-0.123269189656	-0.506907485657	0.0929003999076	-0.240000156688	-0.0547452304293	0.224385059244	-0.200505361435	0.380132860341	-0.0606530298473	-0.0265731200874	0.266428529796	0.0183627628631	0.243414030203	10.5102530191	52.8714001614	197.254931803
54	1.78281447272	-0.470229482433	-0.403973386826	0.470407668724	0.166340690587	0.571405392302	0.0376032439058	-0.181134368248	0.0781023979096	-0.245823303088	-0.00146890726966	0.232271886002	-0.101137944466	-0.00311543729381	-0.0387331458419	0.334480526404	0.0821010576133	-0.00431755941029	0.346779358896	-0.0371619112178	0.268216220018	-4.13708501954	60.3728988706	195.079280156
55	5.72817688583	-1.41809921278	-1.72576556611	0.846369337314	-0.151369705581	2.63020350343	0.496271070262	0.293629440921	-0.335911171869	-0.112716934238	-0.307080346846	0.038377263971	-0.120441829704	0.249332508133	-0.17088027822	0.36415664811	-0.021661773965	-0.0667616465904	0.224256362943	0.0110303482577	0.199519763334	12.9472790508	59.8171605871	183.62277355

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 0 through 84 )	A	A	0 - 84	1 - 85
2	2	chain 'A' and (resid 85 through 182 )	A	A	85 - 182	86 - 183
3	3	chain 'A' and (resid 183 through 269 )	A	A	183 - 269	184 - 262
4	4	chain 'B' and (resid 2 through 11 )	B	E	2 - 11	1 - 10
5	5	chain 'B' and (resid 12 through 30 )	B	E	12 - 30	11 - 29
6	6	chain 'B' and (resid 31 through 35 )	B	E	31 - 35	30 - 34
7	7	chain 'B' and (resid 36 through 48 )	B	E	36 - 48	35 - 47
8	8	chain 'B' and (resid 49 through 53 )	B	E	49 - 53	48 - 52
9	9	chain 'B' and (resid 54 through 61 )	B	E	54 - 61	53 - 60
10	10	chain 'B' and (resid 62 through 71 )	B	E	62 - 71	61 - 70
11	11	chain 'B' and (resid 72 through 83 )	B	E	72 - 83	71 - 79
12	12	chain 'B' and (resid 84 through 97 )	B	E	84 - 97	80 - 93
13	13	chain 'C' and (resid 1 through 84 )	C	F	1 - 84	1 - 84
14	14	chain 'C' and (resid 85 through 171 )	C	F	85 - 171	85 - 171
15	15	chain 'C' and (resid 172 through 270 )	C	F	172 - 270	172 - 263
16	16	chain 'D' and (resid 1 through 102 )	D	J	1 - 102	1 - 102
17	17	chain 'D' and (resid 103 through 150 )	D	J	103 - 150	103 - 143
18	18	chain 'D' and (resid 151 through 198 )	D	J	151 - 198	144 - 188
19	19	chain 'E' and (resid 4 through 18 )	E	K	4 - 18	1 - 15
20	20	chain 'E' and (resid 19 through 30 )	E	K	19 - 30	16 - 27
21	21	chain 'E' and (resid 31 through 63 )	E	K	31 - 63	28 - 60
22	22	chain 'E' and (resid 64 through 82 )	E	K	64 - 82	61 - 79
23	23	chain 'E' and (resid 83 through 109 )	E	K	83 - 109	80 - 106
24	24	chain 'E' and (resid 110 through 124 )	E	K	110 - 124	107 - 121
25	25	chain 'E' and (resid 125 through 140 )	E	K	125 - 140	122 - 137
26	26	chain 'E' and (resid 141 through 162 )	E	K	141 - 162	138 - 159
27	27	chain 'E' and (resid 163 through 190 )	E	K	163 - 190	160 - 187
28	28	chain 'E' and (resid 191 through 215 )	E	K	191 - 215	188 - 206
29	29	chain 'E' and (resid 216 through 241 )	E	K	216 - 241	207 - 232
30	30	chain 'F' and (resid 1 through 11 )	F	L	1 - 11	1 - 11
31	31	chain 'F' and (resid 12 through 30 )	F	L	12 - 30	12 - 30
32	32	chain 'F' and (resid 31 through 56 )	F	L	31 - 56	31 - 56
33	33	chain 'F' and (resid 57 through 77 )	F	L	57 - 77	57 - 77
34	34	chain 'F' and (resid 78 through 90 )	F	L	78 - 90	78 - 90
35	35	chain 'F' and (resid 91 through 99 )	F	L	91 - 99	91 - 99
36	36	chain 'G' and (resid 1 through 17 )	G	O	1 - 17	1 - 17
37	37	chain 'G' and (resid 18 through 37 )	G	O	18 - 37	18 - 37
38	38	chain 'G' and (resid 38 through 49 )	G	O	38 - 49	38 - 49
39	39	chain 'G' and (resid 50 through 68 )	G	O	50 - 68	50 - 68
40	40	chain 'G' and (resid 69 through 84 )	G	O	69 - 84	69 - 84
41	41	chain 'G' and (resid 85 through 135 )	G	O	85 - 135	85 - 135
42	42	chain 'G' and (resid 136 through 150 )	G	O	136 - 150	136 - 150
43	43	chain 'G' and (resid 151 through 165 )	G	O	151 - 165	151 - 165
44	44	chain 'G' and (resid 166 through 185 )	G	O	166 - 185	166 - 185
45	45	chain 'G' and (resid 186 through 200 )	G	O	186 - 200	186 - 200
46	46	chain 'H' and (resid 2 through 14 )	H	P	2 - 14	1 - 13
47	47	chain 'H' and (resid 15 through 49 )	H	P	15 - 49	14 - 48
48	48	chain 'H' and (resid 50 through 73 )	H	P	50 - 73	49 - 72
49	49	chain 'H' and (resid 74 through 94 )	H	P	74 - 94	73 - 93
50	50	chain 'H' and (resid 95 through 109 )	H	P	95 - 109	94 - 108
51	51	chain 'H' and (resid 110 through 124 )	H	P	110 - 124	109 - 123
52	52	chain 'H' and (resid 125 through 162 )	H	P	125 - 162	124 - 161
53	53	chain 'H' and (resid 163 through 190 )	H	P	163 - 190	162 - 189
54	54	chain 'H' and (resid 191 through 215 )	H	P	191 - 215	190 - 214
55	55	chain 'H' and (resid 216 through 245 )	H	P	216 - 245	215 - 244

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