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- PDB-9ek6: Crystal structure of MAIT TCR in complex with MR1-5FU -

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Open data

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Basic information

Entry

Database: PDB / ID: 9ek6

Title

Crystal structure of MAIT TCR in complex with MR1-5FU

Components

Beta-2-microglobulin
Major histocompatibility complex class I-related gene protein
TCR alpha
TCR beta

Keywords

IMMUNE SYSTEM / receptor

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 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 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 / peptide antigen assembly with MHC class II protein complex / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / MHC class II protein complex / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / response to molecule of bacterial origin / 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 / antigen processing and presentation of exogenous peptide antigen via MHC class II / MHC class I protein complex / positive regulation of immune response / peptide antigen binding / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / positive regulation of receptor-mediated endocytosis / multicellular organismal-level iron ion homeostasis / positive regulation of T cell activation / cellular response to nicotine / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / Interferon gamma signaling / MHC class II protein complex binding / positive regulation of protein binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / iron ion transport / T cell differentiation in thymus / 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 / Amyloid fiber formation / endoplasmic reticulum lumen / Golgi membrane / external side of plasma membrane / lysosomal membrane / innate immune response / 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: 2.22 Å

Authors

Awad, W. / Rossjohn, J.

Funding support

Australia, 1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2025
Title: Mitochondria regulate MR1 protein expression and produce self-metabolites that activate MR1-restricted T cells.
Authors: Prota, G. / Berloffa, G. / Awad, W. / Vacchini, A. / Chancellor, A. / Schaefer, V. / Constantin, D. / Littler, D.R. / Colombo, R. / Nosi, V. / Mori, L. / Rossjohn, J. / De Libero, G.

History

Deposition	Dec 1, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 7, 2025	Provider: repository / Type: Initial release
Revision 1.1	May 21, 2025	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title

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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	9ek6.cif.gz	831.7 KB	Display	PDBx/mmCIF format
PDB format	pdb9ek6.ent.gz	571.2 KB	Display	PDB format
PDBx/mmJSON format	9ek6.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ek/9ek6 ftp://data.pdbj.org/pub/pdb/validation_reports/ek/9ek6	HTTPS FTP

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Related structure data

Related structure data	9ek7C 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: TCR alpha

E: TCR beta

F: Beta-2-microglobulin

G: TCR alpha

H: TCR beta

hetero molecules

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

A: Major histocompatibility complex class I-related gene protein

B: Beta-2-microglobulin

G: TCR alpha

H: TCR beta

hetero molecules

defined by author
Evidence: surface plasmon resonance
94.6 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Major histocompatibility complex class I-related gene protein

D: TCR alpha

E: TCR beta

F: Beta-2-microglobulin

hetero molecules

defined by author
94.6 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	216.366, 70.042, 142.518
Angle α, β, γ (deg.)	90.000, 104.250, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
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 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	TCR 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	TCR 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 , 6 types, 1275 molecules

#5: Chemical	ChemComp-TDR / THYMINE Mass: 126.113 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₆N₂O₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 7 / 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: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#9: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
#10: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1263 / 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: 2.78 Å³/Da / Density % sol: 55.79 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: PEG3350, sodium 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: MX1 / Wavelength: 0.9537 Å
Detector	Type: AGILENT ATLAS CCD / Detector: CCD / Date: May 3, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 2.22→46.04 Å / Num. obs: 102344 / % possible obs: 99.71 % / Redundancy: 3.8 % / B_iso Wilson estimate: 37.8 Å² / CC_1/2: 0.998 / Net I/σ(I): 13.71
Reflection shell	Resolution: 2.22→2.29 Å / Redundancy: 3.8 % / Num. unique obs: 10158 / CC_1/2: 0.756

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.22→46.04 Å / SU ML: 0.2525 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.2266
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2099	5222	5.11 %
R_work	0.1814	97064	-
obs	0.1829	102286	99.73 %

Solvent computation

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

Displacement parameters

B_iso mean: 44.95 Å²

Refinement step

Cycle: LAST / Resolution: 2.22→46.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12732	0	66	1263	14061

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0017	13438
X-RAY DIFFRACTION	f_angle_d	0.5047	18336
X-RAY DIFFRACTION	f_chiral_restr	0.0408	1950
X-RAY DIFFRACTION	f_plane_restr	0.0036	2395
X-RAY DIFFRACTION	f_dihedral_angle_d	20.7318	4879

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 (%)
2.22-2.25	0.2947	186	0.2675	3189	X-RAY DIFFRACTION	99.53
2.25-2.27	0.3081	175	0.2687	3264	X-RAY DIFFRACTION	99.65
2.27-2.3	0.2929	152	0.2594	3180	X-RAY DIFFRACTION	99.64
2.3-2.33	0.2945	170	0.2578	3258	X-RAY DIFFRACTION	99.88
2.33-2.36	0.2926	173	0.2523	3176	X-RAY DIFFRACTION	99.85
2.36-2.39	0.2874	176	0.2467	3209	X-RAY DIFFRACTION	99.79
2.39-2.43	0.2826	161	0.2391	3262	X-RAY DIFFRACTION	99.8
2.43-2.46	0.302	169	0.2398	3189	X-RAY DIFFRACTION	99.58
2.46-2.5	0.2762	185	0.2385	3247	X-RAY DIFFRACTION	99.74
2.5-2.54	0.295	155	0.2419	3187	X-RAY DIFFRACTION	99.94
2.54-2.59	0.2933	217	0.2363	3229	X-RAY DIFFRACTION	99.88
2.59-2.63	0.2988	180	0.2373	3171	X-RAY DIFFRACTION	99.88
2.63-2.68	0.2635	163	0.2337	3247	X-RAY DIFFRACTION	99.8
2.68-2.74	0.2557	176	0.2377	3229	X-RAY DIFFRACTION	99.94
2.74-2.8	0.285	166	0.2452	3238	X-RAY DIFFRACTION	99.88
2.8-2.86	0.2994	176	0.2266	3205	X-RAY DIFFRACTION	99.82
2.86-2.93	0.2425	180	0.2103	3245	X-RAY DIFFRACTION	99.8
2.93-3.01	0.2203	178	0.1935	3216	X-RAY DIFFRACTION	99.82
3.01-3.1	0.2238	167	0.1941	3220	X-RAY DIFFRACTION	99.88
3.1-3.2	0.2109	172	0.182	3263	X-RAY DIFFRACTION	99.97
3.2-3.32	0.2149	175	0.1794	3238	X-RAY DIFFRACTION	99.85
3.32-3.45	0.2086	162	0.1689	3241	X-RAY DIFFRACTION	99.62
3.45-3.61	0.1921	181	0.1596	3208	X-RAY DIFFRACTION	99.56
3.61-3.8	0.1638	172	0.153	3267	X-RAY DIFFRACTION	99.59
3.8-4.03	0.1908	164	0.1517	3239	X-RAY DIFFRACTION	99.56
4.03-4.34	0.1559	196	0.1315	3248	X-RAY DIFFRACTION	99.74
4.34-4.78	0.1346	176	0.1208	3246	X-RAY DIFFRACTION	99.59
4.78-5.47	0.1535	155	0.1369	3304	X-RAY DIFFRACTION	99.63
5.47-6.89	0.1732	173	0.1714	3297	X-RAY DIFFRACTION	99.77
6.89-46.04	0.1888	191	0.1813	3352	X-RAY DIFFRACTION	98.91

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	1.43699111928	-0.10420997167	0.0562981185526	1.35647112921	0.834101058141	1.62338123505	-0.0176369526609	0.0937868791369	0.198510456249	-0.145147907559	0.110600125039	-0.143829572462	-0.0100013602581	0.199193951309	-0.0849700746172	0.178088628675	-0.0344180257523	-0.00116719109782	0.282478945035	0.0033546114253	0.28181318602	50.8132524448	77.2010603748	223.23395223
2	1.11292339563	0.155434308529	-0.414468912523	2.05422513288	-0.0654504302497	0.574453365267	0.004651631299	-0.0623673952848	0.281261726416	0.0290495885	0.0486219110666	0.236151820009	-0.036623878586	-0.0566601594618	-0.031319745488	0.216577828765	-0.00499196081446	-0.0135825483505	0.244585230577	-0.0143600555996	0.325081730578	38.4355128705	80.9054515102	233.89079485
3	1.55757519558	-0.480411247699	0.520009960985	0.721603594638	0.18099690623	1.43473996962	0.0733718333235	0.0452642520072	-0.119572079088	0.188049957222	0.210979946698	-0.329927044437	0.161182032907	0.427811321515	-0.248106842333	0.243943321639	0.0305328854493	-0.0500419018787	0.320788432629	-0.0662994596892	0.309069810114	63.3599646961	70.2291079045	242.327086004
4	1.22521368838	0.310741040911	0.469478950471	1.11895904586	-0.445149514277	1.28965203132	-0.06973999207	-0.267516780135	0.395589361938	0.336113761548	-0.0418338138278	0.0474061617485	-0.426315052824	-0.20050193439	0.0981630877261	0.439395459869	0.11962409539	-0.0733899207852	0.555328953242	-0.184634272891	0.516191930592	67.8077309319	79.5079595995	255.815363475
5	2.99775647645	-0.435559495675	0.250404507457	1.61080856561	-0.210800988767	1.53313114371	0.0104607145911	0.0568910865362	0.311437080339	0.323579913407	-0.0585465977063	0.188475628415	-0.258830850924	0.0635871297531	-0.0159923930247	0.375443958016	0.0181490918625	-0.0287488122096	0.32250987224	-0.116649989288	0.630235278256	61.915898074	92.5251257026	237.282492719
6	2.96264434253	1.46000693391	-0.377713909875	1.27782981616	0.449044188659	0.735123203731	-0.489155097512	-0.442690640289	-0.026633267882	0.263026375535	-0.271302913263	-0.708246556566	-0.108994624423	0.960114546161	0.578548410819	0.408586239513	0.0748084312515	-0.197550191898	0.99116069921	-0.0424939920564	0.858425980119	83.3891620648	79.5812788681	240.525333649
7	0.616096902156	0.562298631103	0.437719294921	0.892935052194	0.218777749816	0.869030348185	0.230937351496	0.0161674124998	-0.108340052195	-0.0322292532979	0.278744492428	-0.756967214299	-0.29883728593	0.429246373673	-0.283785290205	0.148116964821	-0.0756052030233	-0.0803070908013	0.564520908994	-0.114138169006	0.766791631322	70.5504806032	85.1661568718	235.138040524
8	6.16812481702	-0.194385572614	0.506133412519	0.346473730979	0.253432321716	0.355907167751	0.00361349579771	0.662849352832	0.426206951035	-0.173275812363	-0.246426521642	-0.187962182084	-0.331428149548	0.529892968666	0.162534385146	0.323750489493	-0.118223779662	-0.00914897716519	0.566071599585	0.161064785817	0.64152727452	66.4681741517	92.9352469335	228.54508113
9	2.3605250615	1.1523892499	-0.404972638356	2.88471492409	-0.325103352415	1.22860339462	-0.00460030969682	0.383093318041	0.399601767896	-0.683613595895	-0.343867990485	-0.284130990436	-0.113804116073	0.252171826265	0.208373466035	0.37431423239	-0.0765846950507	0.0189029189699	0.821670470814	0.0113808899129	0.798178562722	76.735018692	89.2134215171	226.160535923
10	6.99149214203	-1.13558813947	-2.3915471075	2.47835352005	0.804762291799	3.27252520141	0.116896050123	-0.132654352181	0.0659505025453	0.229176719294	0.119740848464	-0.303466565543	0.261145840213	0.529468046106	-0.205578101751	0.274411085827	-0.00597359897443	-0.0542235940728	0.307268701886	-0.0146159042936	0.398897281922	55.2612646976	83.7175419097	232.830865631
11	4.35186248592	0.355867223551	-0.0990387830607	0.774726242789	-0.0520367158093	1.01594691373	-0.354715407936	0.55869618922	0.322533633516	-0.107161358351	0.217237786431	-0.454607250715	0.00760277998696	0.449833294793	0.0709649339213	0.266666840306	-0.0384853952178	-0.00619041674759	0.549831571494	-0.028605007615	0.551107321379	71.133136243	83.9314000684	231.457792157
12	-0.00201791464876	-0.00392797961355	0.00176865556191	0.0041397534219	-0.00679213957106	-0.0113632676052	0.197879875295	0.0251731304475	0.175211488021	0.123377167961	0.231481624214	-0.282367603152	0.0181885425464	0.080185182465	-0.181084084519	0.301801498899	-0.00377503005924	-0.264479743417	1.34645929505	-0.0784108072035	1.45871262419	87.8117494201	90.0960626271	237.677089401
13	2.48651609992	0.977749339469	-0.962238009643	1.11014066737	0.55688178671	1.52938359702	0.32268386467	0.122276643507	0.132076997379	-0.0127368317366	-0.0789348175842	-0.800685437349	-0.218130947176	0.281526383497	-0.22004245698	0.406374614571	-0.0900063080463	-0.043469779642	0.592725612034	0.0592778635176	1.07575068265	73.1472620807	94.6394659208	231.981970745
14	2.64486115112	0.293966505606	0.280454884959	1.02474278698	0.340558015573	1.21591819559	-0.149858204783	0.118569689685	0.475032430701	0.243062958184	0.289110537536	-0.192392642298	-0.332694501148	0.518838199483	-0.159725860623	0.403514666263	-0.0563735728049	-0.0846703303829	0.564423407895	-0.0937582856687	0.872823961443	69.9193625019	97.0605420402	235.926771853
15	0.968921897188	-0.144636813977	-0.236214620965	1.4405432551	-0.635657656959	1.80953234308	0.078059169422	0.135819591032	0.00154138838532	-0.0282549695653	-0.100020642562	0.204687741235	-0.0864470194034	0.0477372480397	0.0268296458481	0.282520503877	0.00754031080451	0.0169528148596	0.299795064166	-0.0398289735953	0.298832658737	-4.02806308731	63.0171797592	159.790419863
16	1.38816988951	-0.488643252236	-0.0997816412035	1.61170209688	-1.37690438627	0.997713151333	0.0527457999317	-0.0149113653325	-0.0569933258085	0.170333520644	-0.148715500528	-0.0178153397629	-0.0331697932834	0.104699578665	0.0887556125405	0.245889767157	-0.0463001268363	-0.00267564860132	0.299483605182	-0.0331116148211	0.202504245419	3.93134396567	56.2681659083	170.067042185
17	1.60501819568	0.237847113188	0.204246736111	1.16015245293	0.521424848176	0.845846170992	-0.0455186596648	-0.149160543557	-0.216004554816	0.0121242134278	-0.0546743013131	0.0240416172387	0.0164511041479	-0.101473488477	0.09583277268	0.298545128173	0.0212263122905	0.0397377290164	0.187698543498	-0.0188504521693	0.315076392234	-19.5200424537	72.4317753243	190.436356906
18	3.16875009295	-0.429050405192	0.205088150245	1.6361133101	0.197934968169	1.91899496601	-0.169610108983	0.0163745624762	-0.0859494514588	0.0408328657953	0.10506485593	0.203648303872	-0.277280991213	0.225461563152	-0.0336102858931	0.302626023924	-0.0346834283937	-0.00679702213109	0.428308434829	0.0923851239606	0.301833106686	35.6504765564	67.1545245535	156.332768921
19	1.6561460313	0.130010907553	-0.452824486296	0.420253833698	0.483482757937	1.7607971282	-0.0488995844999	0.0894637219803	0.0558904457171	-0.0349012492483	0.0455726994331	-0.0693890425943	0.0715151286822	0.10779467232	0.010555134994	0.279598300202	-0.0582047835772	-0.00920555176573	0.339994996219	0.0628917829876	0.221383389916	27.5397038241	61.4469779333	159.370503783
20	1.13088338747	-0.465446237713	-0.508185288209	0.311518145684	0.13192122544	0.432541386927	-0.0145878586159	-0.229027494027	-0.205722436805	-0.141695809916	0.0522196781641	-0.261823996061	0.164451948701	0.635397295661	-0.0341009220817	0.40443200266	0.0205725864703	0.00949238876629	0.773195946223	0.011837405591	0.495055409896	55.0253153359	59.2496943654	141.861786892
21	1.53056707806	-0.514104752887	0.298263608327	2.10609161176	-0.182020558335	2.2664840213	-0.0118563114075	-0.121479239117	0.484174375403	-0.436310905081	0.227323915471	0.00621410760584	-0.565102338635	0.224536644998	-0.0576885213332	0.677417573475	-0.0434309160165	0.089814346455	0.693313848266	-0.0345191247537	0.653568460669	54.1493545426	67.7513625703	141.220780377
22	3.01750466526	-0.516179644688	-0.179656985784	1.54838388641	0.199062280347	2.37024656283	-0.0063392499185	-0.276070039383	0.348937364852	-0.254219245526	0.343835051982	-0.358465949284	0.369929957376	0.49388576393	-0.401911476063	0.602692146647	-0.0736939037931	0.0228302845183	0.58541620597	0.040532257407	0.44631989952	53.456928927	60.1054392774	137.140323044
23	1.04374179943	1.11088545496	0.191826826604	1.12320586086	0.0190385598402	2.82195194017	-0.288479395722	-0.15241958565	0.327959289937	-0.185642808909	0.24283454428	-0.596286621959	-0.354007976686	0.694988778095	0.174914428296	0.750757410308	-0.155244894432	0.117566170078	0.922036994773	-0.0091628470183	0.682551245007	63.2449980439	66.8334318736	140.083123163
24	1.77903164533	-0.190838547615	-1.03479164204	1.19586931749	0.182202884064	1.25521824521	0.00417079813455	0.402675409339	0.0391848513076	-0.357127458623	-0.0321875805001	0.0679146476209	0.125847404305	-0.351040902689	0.0417864882625	0.406029990481	-0.0779075338725	-0.0508400229604	0.50948537948	0.0493482267884	0.236844367987	15.1011620061	62.0040799391	138.547810453
25	1.38722652201	1.05492856185	0.330504825821	1.82246124439	-1.18503841203	1.87582277492	0.273217167002	-0.163401980001	-0.110248377571	0.0618712365319	-0.335746301344	0.158835117919	-0.361509616027	-0.442511284114	0.0307247120229	0.410566608932	-0.0838136236361	-0.00133856212683	0.503221736332	-0.00293773465588	0.338143881432	15.900189064	55.3289293446	151.445170824
26	1.55407862841	0.0962700436806	-1.3256887483	0.463852972032	0.0357765785983	1.91619051565	0.277370761448	0.221820198961	0.546724497938	-0.339920249457	0.190540687593	0.11761858268	-0.0871142146245	-0.0439599871971	-0.355186112932	0.614259474963	-0.00373651479228	0.0855863141922	0.579784151236	0.124610661309	0.352784561085	29.4577021132	66.1570843162	124.220331076
27	0.835474865931	0.559143662156	0.329260584761	1.59525189192	0.109381367673	1.30979062716	0.197792036984	-0.355846306028	-0.326455244166	-0.444093202248	0.215701143743	-0.572080655624	0.119393642316	0.614266653608	-0.311419702319	0.557457425423	0.236575588062	0.0699744779269	0.81111624083	-0.0600483006444	0.670334202093	58.8129927351	53.0401697115	131.044383995
28	2.70484115887	0.439694009846	1.14740726743	1.64294715732	-0.174760870983	2.5591516232	0.273853115459	0.264056010144	-0.383805913275	-0.21017348584	0.0813320007174	-0.0146324096471	0.353939012599	0.288664759538	-0.315568953069	0.555712841048	0.0271095080041	0.028158556898	0.39702641841	-0.0224922399268	0.31927685382	42.4814111433	55.3742290642	127.224212755
29	1.8801145438	0.538933712044	0.0766686462914	0.795772371645	-0.549000669462	3.00339863012	-0.293932789015	0.621964095965	-0.671426738499	-0.417416853456	-0.0295891732044	0.193346205176	0.298121115328	0.395027391212	0.332415613439	0.333386659147	-0.0344375563774	-0.0217689200134	0.340984728827	-0.129441894981	0.559944389398	-18.96657347	49.2379098628	170.263545026
30	1.78457527341	0.132663622801	-0.0913296797735	2.1714291131	0.424652925498	1.72172056349	-0.00310653158526	-0.0598967762269	0.3698543451	0.185726551531	0.017006401583	0.20994581459	-0.488496560465	-0.374141941838	0.059091668566	0.389628414109	0.0557716439177	-0.0429069837419	0.279244601969	-0.0154962680492	0.402231286552	-29.2450209889	74.1356163663	176.8483119
31	1.33320729392	-0.177526910807	-0.0607602890514	1.3193815504	0.103098497407	1.28194022275	-0.170852710493	0.358614954202	0.139336075677	-0.214178660251	0.0504672125873	0.147619894071	-0.298378022032	-0.0105208929054	0.119148311625	0.305257643668	-0.0174799677228	-0.0668634903159	0.274546048086	-0.0174622704624	0.31249679985	-25.2558046163	65.0781800203	168.109069968
32	5.4605881456	0.20189408126	0.568408699856	1.34729289715	0.0475349174147	0.714052612767	-0.232582321259	0.325282113772	0.363968973513	-0.62367278543	-0.0440093343168	0.425461870521	-0.333577110184	-0.0256485999811	0.163830792193	0.49152032851	0.0294554724091	-0.138681477283	0.524045214425	0.0143673211884	0.437003128269	-31.5037545184	70.751274473	161.877198681
33	0.524975531548	-0.482489228094	0.440729390497	1.5607475203	-0.88511685661	0.949221071027	0.177220868357	0.000242725825281	0.0349423453803	-0.271442964792	0.161618537277	-0.0447059121419	0.149504415096	0.26537807209	-0.236416366501	0.375022193533	-0.0357039341857	0.0464116558478	0.300474186574	-0.0980870445932	0.309918410966	-12.0124316084	60.4608994616	168.659005701
34	4.46426606296	-2.27873674027	-0.246829319643	4.13865564024	0.297153275775	2.63802163004	-0.0269024655993	0.31817287148	0.577934079039	-0.652949778907	0.108598610395	-0.0488732456518	-0.371622759156	-0.205146963679	0.0302563553133	0.414988034622	-0.0460913826231	-0.0752164001568	0.322208940286	0.0329223260568	0.333623639045	-24.2037559124	70.5837886883	168.153554679
35	1.43944049109	-0.152128647658	-0.220322683158	1.8865936477	0.114148237562	1.09951183235	0.156778054781	0.423822124616	-0.0753898197166	-0.236843911367	-0.459909125282	0.713208383035	-0.127182852456	-0.402311671496	0.290600925168	0.314495469015	-0.0170808962312	-0.0849928289718	0.350984902474	-0.0816367413281	0.46892144203	-33.307194834	62.1224072833	168.376342464
36	3.20441550413	0.11742955515	0.50114953249	5.42551295144	1.61947030418	3.84999422848	-0.0645700533775	-0.731360066164	0.255358536933	0.6727105808	-0.151838725115	0.919149414626	-0.165873852353	-0.254988211612	0.110203593763	0.32108102718	-0.0068573385388	0.0732798941403	0.400456917079	-0.067679078525	0.469671250364	-34.6023525359	66.7652475197	176.727380351
37	1.23488652999	0.495192951962	0.140797385856	1.27243112351	0.382391256705	1.14066183131	-0.0479608921001	0.106839470318	-0.0405790455264	-0.0408638786961	0.164932542759	0.0136901417793	0.152705681436	0.00354223244667	-0.118712495493	0.275009986644	-0.0295190072491	-0.00559137216832	0.231461591226	0.0293767752082	0.287978029776	24.5963524017	57.2275850906	220.757719886
38	3.93941234286	0.447817987395	1.3524644022	1.22529468007	0.787072867464	2.23981930921	-0.0651101278204	-0.370519366514	0.158769937247	-0.0405527378514	-0.0140480652273	0.076443175453	-0.136435866906	-0.205705874599	0.106645299219	0.310725796216	-0.0508518195413	0.028763700791	0.245609791677	-0.0175691402986	0.325192679641	21.6949962859	58.862738	229.059383087
39	3.03372146079	0.651410876101	0.544057857588	0.592310754106	-0.0693601334689	0.824914394841	-0.154789747398	0.203376883497	0.325020398977	0.0429549918908	0.118459544914	0.223614570015	-0.00437219313471	-0.0430253943236	0.0313975526478	0.275520863683	-0.0466703556987	0.0087226169049	0.216344962122	0.0317764467785	0.26947082851	16.5795928311	58.4165201206	218.274783327
40	3.16894968479	1.34385293998	1.3449514552	1.26667136599	0.428197128383	1.06389228831	0.12181912031	-0.412586883633	-0.0668388865738	0.0825160864094	-0.0996879402262	0.0577326620847	0.0449280760769	-0.128053642049	0.000392455112024	0.221817069519	-0.0109018024238	0.037544523703	0.200844524857	-0.00689370152991	0.188321374629	14.2734008914	52.507578053	213.199840724
41	1.54589376201	0.515017855118	-1.2845447428	1.19196501652	0.032961058299	3.20888249807	-0.0341406600066	-0.0964653074135	-0.171148815675	-0.261459538761	0.0039725786993	0.0707384236893	0.041631711825	0.352688911862	0.00906066530851	0.287360484184	-0.0104726525273	-0.0138512008815	0.193606433374	0.0384092896384	0.31750918903	3.12227866085	42.9978205871	196.382430406
42	1.84364056658	0.539279892792	-0.335875075758	1.42242489968	-0.393437612595	2.805042967	-0.191211306426	-0.0894570771675	-0.263363539286	-0.214780758882	-0.0780514399615	0.31911662039	0.142735734309	-0.0286688535149	0.255795616113	0.309136673566	-0.0121554844387	0.0238448525622	0.210066896595	0.0296892053659	0.336889340539	0.817303906614	45.3615745257	200.191238384
43	2.4942491136	-0.071339497753	-0.192446672469	2.27200601783	0.373477649399	1.37123833664	0.255058795241	0.195847256264	-0.384890751118	-0.64615100501	0.348299452037	0.352196593133	0.0310181061689	-0.22464723651	-0.346351453842	0.389005482202	-0.0338425356992	0.00235286010108	0.29141748862	0.0963200714657	0.374356079676	-8.21393655497	36.7432698844	200.80313576
44	1.97359041868	0.40677118094	0.721366816938	1.30774114021	0.888560897477	1.78470124018	-0.170524456869	0.401298913859	0.184579588692	-0.190048678193	0.0790765578069	-0.0257419210076	-0.239925913049	0.261153730657	0.0892579366245	0.319913100801	-0.0981285469147	-0.00968779939713	0.382922097294	0.0557251304587	0.280088420302	34.4190886201	67.0682769101	201.948601593
45	1.32342025847	0.399262162044	-1.19386015739	3.28836921163	0.81089796079	1.59052603947	-0.121453224538	0.00590874282505	0.174396538222	0.342159837347	0.175103419501	-0.154367670445	-0.118296782752	0.331155885476	-0.0315820483012	0.335116682105	-0.029562713933	-0.0507990789748	0.272181533798	0.00671891822753	0.342366879736	30.1101489218	71.6902879864	215.03629786
46	2.07397689493	0.967914190037	1.58378976161	0.739018743464	0.261143930897	1.70454112936	0.247650166783	0.199138031176	-0.238452425456	0.311569433113	-0.0364887550809	-0.0830568049186	0.468085200677	0.558277197712	-0.160411167976	0.309583796403	-0.004397788913	-0.0246744031034	0.40196221891	-0.0159875421872	0.247932899677	26.4388589867	53.780960878	187.440987676
47	2.35040710392	-0.441142335484	-0.540753748173	0.593693136338	-0.69698177273	1.08176415888	0.15548591394	-0.195830886401	0.0497715864142	-0.0821555455377	-0.0740607746472	0.0989031549485	-0.165566086737	0.0440604799429	-0.0498788193962	0.278905495948	-0.0483295560544	-0.00750997538881	0.197426535293	-0.0238501641663	0.226316612479	2.5486779829	53.6877555363	193.28707208
48	2.03354033478	1.16893428742	-0.909616840477	1.43659554022	-0.289875066493	3.2046791622	-0.0270728986714	-0.576264550624	-0.0524675212627	0.236057455897	-0.0986486499008	-0.254002965144	-0.0794186155788	0.563350626971	0.190133147076	0.386102109389	-0.0643175506904	-0.0321590771168	0.383764068027	0.0461449805592	0.250316535176	11.9881487807	52.3763850586	195.625891368
49	1.30018320482	-0.587934027299	-0.983044626638	0.968707057262	-0.078249925145	1.10958515207	0.28655959891	-0.273953099924	-0.130388047538	-0.174832594797	-0.0751907908507	0.161436495939	-0.180226699849	0.0940490585638	-0.247559042834	0.309242711467	-0.0435477209878	0.0188470524791	0.219634719533	0.0257200683594	0.24109314005	-1.93828741697	55.2647484374	196.271616438
50	3.26064716629	-0.720617883699	0.071963094505	0.47825070395	0.748695173367	1.93518998287	0.0314652322531	0.345640400676	0.860920830423	-0.44220933898	0.291372736996	0.156182032249	-0.358060603622	0.0745763007104	-0.371776700055	0.427045594015	-0.0686486335451	-0.0149810896199	0.234019703759	0.0755018865082	0.425641420269	-0.568779191762	62.4139550618	188.899088995
51	2.44768138515	-0.841575127169	-1.01596802402	1.2480903486	0.0101093582903	1.65300994162	0.042948344924	-0.19165323513	-0.134711177566	-0.031237537283	-0.0212903799634	0.0233781352387	-0.0387040808279	0.115697661253	-0.00486231711868	0.343068878506	-0.0437932312028	-0.0252071525202	0.271335512649	0.0360914377114	0.230171064299	15.5688559302	58.9323456536	181.346976682

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 83 )	A	A	0 - 83	1 - 84
2	2	chain 'A' and (resid 84 through 158 )	A	A	84 - 158	85 - 159
3	3	chain 'A' and (resid 159 through 205 )	A	A	159 - 205	160 - 200
4	4	chain 'A' and (resid 206 through 270 )	A	A	206 - 270	201 - 265
5	5	chain 'B' and (resid 0 through 11 )	B	C	0 - 11	1 - 12
6	6	chain 'B' and (resid 12 through 19 )	B	C	12 - 19	13 - 20
7	7	chain 'B' and (resid 20 through 30 )	B	C	20 - 30	21 - 31
8	8	chain 'B' and (resid 31 through 41 )	B	C	31 - 41	32 - 42
9	9	chain 'B' and (resid 42 through 51 )	B	C	42 - 51	43 - 52
10	10	chain 'B' and (resid 52 through 61 )	B	C	52 - 61	53 - 62
11	11	chain 'B' and (resid 62 through 71 )	B	C	62 - 71	63 - 72
12	12	chain 'B' and (resid 72 through 77 )	B	C	72 - 77	73 - 78
13	13	chain 'B' and (resid 78 through 83 )	B	C	78 - 83	79 - 84
14	14	chain 'B' and (resid 84 through 97 )	B	C	84 - 97	85 - 98
15	15	chain 'C' and (resid 0 through 84 )	C	D	0 - 84	1 - 85
16	16	chain 'C' and (resid 85 through 171 )	C	D	85 - 171	86 - 172
17	17	chain 'C' and (resid 172 through 270 )	C	D	172 - 270	173 - 266
18	18	chain 'D' and (resid 1 through 17 )	D	F	1 - 17	1 - 17
19	19	chain 'D' and (resid 18 through 102 )	D	F	18 - 102	18 - 102
20	20	chain 'D' and (resid 103 through 135 )	D	F	103 - 135	103 - 129
21	21	chain 'D' and (resid 136 through 150 )	D	F	136 - 150	130 - 144
22	22	chain 'D' and (resid 151 through 184 )	D	F	151 - 184	145 - 177
23	23	chain 'D' and (resid 185 through 199 )	D	F	185 - 199	178 - 192
24	24	chain 'E' and (resid 3 through 94 )	E	G	3 - 94	1 - 92
25	25	chain 'E' and (resid 95 through 109 )	E	G	95 - 109	93 - 107
26	26	chain 'E' and (resid 110 through 124 )	E	G	110 - 124	108 - 122
27	27	chain 'E' and (resid 125 through 140 )	E	G	125 - 140	123 - 138
28	28	chain 'E' and (resid 141 through 242 )	E	G	141 - 242	139 - 240
29	29	chain 'F' and (resid 0 through 5 )	F	H	0 - 5	1 - 6
30	30	chain 'F' and (resid 6 through 19 )	F	H	6 - 19	7 - 20
31	31	chain 'F' and (resid 20 through 41 )	F	H	20 - 41	21 - 42
32	32	chain 'F' and (resid 42 through 51 )	F	H	42 - 51	43 - 52
33	33	chain 'F' and (resid 52 through 61 )	F	H	52 - 61	53 - 62
34	34	chain 'F' and (resid 62 through 71 )	F	H	62 - 71	63 - 72
35	35	chain 'F' and (resid 72 through 90 )	F	H	72 - 90	73 - 91
36	36	chain 'F' and (resid 91 through 99 )	F	H	91 - 99	92 - 100
37	37	chain 'G' and (resid 1 through 52 )	G	I	1 - 52	1 - 52
38	38	chain 'G' and (resid 53 through 75 )	G	I	53 - 75	53 - 75
39	39	chain 'G' and (resid 76 through 91 )	G	I	76 - 91	76 - 91
40	40	chain 'G' and (resid 92 through 120 )	G	I	92 - 120	92 - 120
41	41	chain 'G' and (resid 121 through 156 )	G	I	121 - 156	121 - 156
42	42	chain 'G' and (resid 157 through 190 )	G	I	157 - 190	157 - 190
43	43	chain 'G' and (resid 191 through 201 )	G	I	191 - 201	191 - 201
44	44	chain 'H' and (resid 1 through 94 )	H	J	1 - 94	1 - 94
45	45	chain 'H' and (resid 95 through 109 )	H	J	95 - 109	95 - 109
46	46	chain 'H' and (resid 110 through 124 )	H	J	110 - 124	110 - 124
47	47	chain 'H' and (resid 125 through 162 )	H	J	125 - 162	125 - 162
48	48	chain 'H' and (resid 163 through 188 )	H	J	163 - 188	163 - 188
49	49	chain 'H' and (resid 189 through 203 )	H	J	189 - 203	189 - 203
50	50	chain 'H' and (resid 204 through 215 )	H	J	204 - 215	204 - 215
51	51	chain 'H' and (resid 216 through 244 )	H	J	216 - 244	216 - 244

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