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- PDB-9o08: Structure of human MAIT A-F7 TCR in complex with human MR1-lumichrome -

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Open data

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Basic information

Entry

Database: PDB / ID: 9o08

Title

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

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 / 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: 2.2 Å

Authors

Abdelaal, M. / Rossjohn, J. / Awad, W.

Funding support

Australia, 1items

Citation

Journal: To Be Published
Title: Major histocompatibility complex class I-related gene protein / TCR alpha /TCR beta / Beta-2-microglobulin complex
Authors: Abdelaal, M. / Rossjohn, J. / Awad, W.

History

Deposition	Apr 2, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 19, 2025	Provider: repository / Type: Initial release

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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	9o08.cif.gz	830.5 KB	Display	PDBx/mmCIF format
PDB format	pdb9o08.ent.gz	572.3 KB	Display	PDB format
PDBx/mmJSON format	9o08.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9o08_validation.pdf.gz	999.5 KB	Display	wwPDB validaton report
Full document	9o08_full_validation.pdf.gz	1012.6 KB	Display
Data in XML	9o08_validation.xml.gz	81.8 KB	Display
Data in CIF	9o08_validation.cif.gz	108.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o0/9o08 ftp://data.pdbj.org/pub/pdb/validation_reports/o0/9o08	HTTPS FTP

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Related structure data

Related structure data	9o05C 9o06C 9o07C 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
94.5 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)	216.427, 69.733, 143.128
Angle α, β, γ (deg.)	90.000, 104.383, 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 / Fragment: UNP residues 21-119 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 , 4 types, 1036 molecules

#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-LUM / LUMICHROME / 7,8-DIMETHYLALLOXAZINE / 6,7-DIMETHYLALLOXAZINE Mass: 242.233 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₂H₁₀N₄O₂ / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1028 / 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: 55.77 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.3 / Details: Bis-Tris-propane, PEG3350 and sodium acetate

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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: 0.953651189804 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 15, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.953651189804 Å / Relative weight: 1
Reflection	Resolution: 2.2→45.43 Å / Num. obs: 104865 / % possible obs: 99.45 % / Redundancy: 2 % / B_iso Wilson estimate: 41.26 Å² / CC_1/2: 0.997 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2.2→2.22 Å / Num. unique obs: 3501 / CC_1/2: 0.802

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Processing

Software

Name	Version	Classification
PHENIX	1.21_5207	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.2→45.43 Å / SU ML: 0.2851 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.7417
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2199	5230	4.99 %
R_work	0.1663	99537	-
obs	0.1689	104767	99.45 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 48.87 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→45.43 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12625	0	67	1028	13720

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0068	13540
X-RAY DIFFRACTION	f_angle_d	0.8554	18571
X-RAY DIFFRACTION	f_chiral_restr	0.0538	2003
X-RAY DIFFRACTION	f_plane_restr	0.0074	2457
X-RAY DIFFRACTION	f_dihedral_angle_d	13.7576	4939

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 (%)
2.2-2.22	0.3226	190	0.2674	3300	X-RAY DIFFRACTION	99.37
2.23-2.25	0.3456	184	0.2645	3291	X-RAY DIFFRACTION	99.12
2.25-2.28	0.2917	170	0.2606	3302	X-RAY DIFFRACTION	99.68
2.28-2.31	0.339	159	0.2453	3299	X-RAY DIFFRACTION	99.31
2.31-2.34	0.2657	166	0.2415	3280	X-RAY DIFFRACTION	99.65
2.34-2.37	0.2827	164	0.2328	3328	X-RAY DIFFRACTION	99.63
2.37-2.4	0.2825	162	0.2254	3309	X-RAY DIFFRACTION	99.48
2.4-2.44	0.2555	170	0.2192	3297	X-RAY DIFFRACTION	99.66
2.44-2.48	0.2811	188	0.2188	3322	X-RAY DIFFRACTION	99.6
2.48-2.52	0.2803	181	0.2091	3278	X-RAY DIFFRACTION	99.54
2.52-2.56	0.2875	181	0.214	3298	X-RAY DIFFRACTION	99.74
2.56-2.61	0.2557	172	0.2078	3290	X-RAY DIFFRACTION	99.68
2.61-2.66	0.3014	190	0.2102	3306	X-RAY DIFFRACTION	99.71
2.66-2.71	0.2463	181	0.2021	3297	X-RAY DIFFRACTION	99.83
2.71-2.77	0.3169	158	0.2097	3367	X-RAY DIFFRACTION	99.66
2.77-2.84	0.245	167	0.1997	3290	X-RAY DIFFRACTION	99.83
2.84-2.91	0.2833	182	0.199	3343	X-RAY DIFFRACTION	99.75
2.91-2.99	0.2903	171	0.1934	3307	X-RAY DIFFRACTION	99.86
2.99-3.07	0.2426	169	0.1832	3336	X-RAY DIFFRACTION	99.6
3.07-3.17	0.2099	185	0.175	3305	X-RAY DIFFRACTION	99.37
3.17-3.29	0.2318	174	0.1741	3270	X-RAY DIFFRACTION	99.57
3.29-3.42	0.2183	193	0.1604	3293	X-RAY DIFFRACTION	98.95
3.42-3.57	0.201	170	0.1487	3345	X-RAY DIFFRACTION	99.77
3.57-3.76	0.1915	175	0.1454	3330	X-RAY DIFFRACTION	99.52
3.76-4	0.2097	173	0.1413	3327	X-RAY DIFFRACTION	99.57
4-4.31	0.1663	172	0.1248	3352	X-RAY DIFFRACTION	99.35
4.31-4.74	0.1522	168	0.1095	3322	X-RAY DIFFRACTION	98.67
4.74-5.42	0.1847	169	0.1234	3351	X-RAY DIFFRACTION	98.96
5.42-6.83	0.1931	167	0.1574	3355	X-RAY DIFFRACTION	98.43
6.83-45.43	0.1844	179	0.1613	3447	X-RAY DIFFRACTION	98.69

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	1.92898426233	-0.0519782298089	0.125769422549	2.01240381816	0.308625470982	2.03338777097	-0.0467780430277	0.101319066073	0.252475605463	-0.0827798973795	0.116623273565	-0.067418502068	-0.0279698645321	0.135033108275	-0.0617046418842	0.234728227888	-0.0428042653522	-0.0140702911796	0.321579974713	-0.00633652692705	0.314433620706	46.8580933618	79.1979781953	228.226944513
2	0.630207666481	1.28116641599	0.555298446231	3.06894511076	1.07120076622	1.74851705013	0.252433246319	0.0232025497242	-0.29745480429	-0.154930378029	-0.0461638332324	0.389232666304	0.196640542607	0.0684073774628	-0.197643794211	0.276381020635	-0.0134123725451	0.0480048129898	0.350256820232	0.0100854052123	0.224330526712	42.5012142442	71.6224066136	234.090601764
3	2.44255289013	0.961951133704	0.326421149642	2.40436453172	0.128505743309	4.19978951857	-0.0695180240762	-0.453554821366	0.598536965326	0.408537366563	0.015942326675	-0.118994145391	-0.561451938608	-0.0812075839759	0.0651585137908	0.464364369495	0.171553484573	-0.124141051614	0.688943715789	-0.233993197106	0.597757073131	68.5532570288	79.9898889056	255.854232762
4	0.581100744464	-0.0715899355375	-0.734642615518	3.51220044916	0.286211077375	1.68125320052	-0.292498850615	-0.470299633213	0.967545379716	0.150137459163	0.280604670655	-0.251970812901	-0.272622902387	0.15992536749	0.0527114759979	0.466540106355	-0.0416606971638	-0.0614670506906	0.505140251432	-0.154771172017	0.724917165283	62.7243219913	91.8135120055	238.498254405
5	5.88455461423	2.16664872186	0.0309325902434	2.95868742462	1.3531830585	0.834483329688	-0.62945928626	-0.279241817751	-0.692919176492	0.236666788214	0.0342557477243	-1.67857593511	-0.20594144175	1.68480969378	0.467857098362	0.360764796854	0.0447762853246	-0.160159547074	1.09158857048	-0.0330686949529	1.05352167917	82.519090263	79.7781836894	241.142967074
6	0.516083696353	0.509891022204	-0.979883155543	1.21173229742	-0.175432431057	2.83090414021	-0.0349471603755	-0.0734834886581	-0.0367676427336	-0.150713022583	0.549911070318	-0.863258827293	0.113416841919	0.65880247004	-0.450402361564	0.338545991925	-0.0873153096805	-0.0773546604724	0.788205882973	-0.103297439431	0.829948456735	70.4675817998	84.9909222976	235.842266079
7	3.30014067805	-0.488434420592	2.45870253065	1.26467303367	-0.324430139639	1.83315789355	0.0711119929461	1.20747848617	1.28418439237	-0.483823577378	0.0188149558653	-0.715115541459	-0.841068537927	0.805043458436	-0.00162239437304	0.530035674966	-0.208738569781	0.021292841805	0.665131378825	0.0660263120497	0.699136132407	65.3588605177	93.077048492	229.182177372
8	5.44915668265	2.63656455215	2.09133388149	4.02178941309	0.571654924157	2.20717959889	-0.223831117861	0.754031614259	-0.0899449081108	-0.393148417296	0.272644585827	-0.571916127336	-0.112642250036	0.960181747629	-0.0456761520268	0.385407881715	-0.060093744129	0.00456846879257	0.614230485034	0.00681925182797	0.526720340728	64.9855520915	86.4788144647	230.185926986
9	1.99635866227	-0.575564132643	0.885578216893	3.02513542825	-0.284418659266	4.28076388369	-0.0202740678663	1.747330921	-0.539844593117	-0.363307730399	-0.0941286351362	-0.669047189661	0.0665600785614	0.921723720634	0.117004209571	0.36347260486	-0.0120999757298	0.0534876771638	0.615108499473	-0.027095027631	0.494187738912	70.5600614559	83.9710530255	232.174317141
10	0.308938310769	0.0220426401838	-0.115180322894	0.74900076645	-0.348198944062	0.196307022025	-0.0429624793526	0.193784890259	0.368895536707	0.0215238944982	0.423421291487	0.00473913459319	0.0568004833178	-0.189308852694	-0.234623301271	0.401150508886	-0.0402948416106	-0.200785017293	1.53519842083	-0.213501706136	1.29945359383	87.0855412119	90.0204261903	238.058173474
11	7.99949895349	-1.05985540916	1.07618030805	1.73662188554	0.871053032635	1.57924653171	-0.115674467914	0.286213729633	1.59803019163	0.253694302764	-0.113546648836	-1.30659077234	-0.405932149209	0.664947810427	0.244488312023	0.499007825306	-0.175937451805	-0.100549247673	0.621691185534	0.0531784519159	1.0782971615	70.2855582896	96.2832749193	235.19924539
12	1.0148218524	0.0310955191999	0.128661332139	2.97748253499	-0.323835121149	1.78593219932	0.0139557624187	0.141788076308	0.0110095217223	0.0105008593433	-0.134433054671	0.113468737059	-0.0500271563365	0.116625939163	0.120309370628	0.235981688834	-0.048922150921	0.0265785746029	0.328966953432	-0.0226841810912	0.26142137138	-0.922154982351	59.4745634267	165.595397526
13	2.70928775407	0.176632319151	-0.0215031788567	1.49033892959	0.28388966919	1.98055689023	-0.0723983257476	-0.224248091928	-0.123673030045	0.0807470465616	-0.0467412186129	0.151362520881	0.0747411314366	-0.25767671886	0.12842678684	0.401370779869	0.0159195575692	0.0121344273708	0.285138323058	-0.0141076869169	0.38753931459	-20.3052059068	72.5373460609	191.328910993
14	3.61387200844	0.29065162694	-0.872013217911	0.678812758843	0.3602996504	2.43148848736	-0.0653108344199	0.12869712066	0.0709846835616	0.00977138213345	-0.0353236599024	-0.120165501594	0.011853314228	0.300021506238	0.0959530792144	0.352560580697	-0.081144298653	-0.025801771914	0.455658559872	0.119330703621	0.326721771902	29.7439476057	61.5308330461	159.977041685
15	7.95897233706	-0.288557237942	-3.95841027635	0.630136302113	0.186694846657	2.741047072	0.13083276414	-0.167730586828	-0.430694859483	-0.167435133963	-0.0473835257289	-0.135240007603	0.0713850111376	0.198547878616	-0.0895934782623	0.415022235692	-0.0682787978359	-0.0510435673607	0.49668868088	0.0305690152658	0.372805598991	44.3426546248	61.2153011703	144.838910919
16	7.7532678558	-0.153422070031	1.25091447986	1.32143119997	2.25654024706	6.85265511685	0.130319954526	-0.965229689053	0.0904648242433	0.518547290413	0.223424129818	-0.210071082043	-0.178143230882	-0.143759376136	-0.323797594925	0.392372458764	-0.0354591550844	0.0132891502354	0.603245588424	0.0254513429612	0.493521244552	51.8278001883	61.6524092176	141.690857719
17	5.03440296006	0.124225321522	1.19660422988	3.25311921337	1.86205832722	1.45971933949	-0.100602663603	0.331077112823	0.704973578636	-0.244016674797	0.292978220516	-0.326718465795	-0.271034688872	0.831833116238	-0.237462050774	0.566345961192	-0.148710679547	0.0911995017	0.698161754631	0.0868912707603	0.640503982319	59.0517359126	65.7445435251	136.37581085
18	3.68315494815	-0.41225441068	-0.628864343747	2.08606692757	-0.227189747236	2.83864824718	0.131115112407	0.308799653254	-0.140986161515	-0.210741323331	-0.228552033569	0.0800778169087	0.114549130497	-0.251299457415	0.074524497256	0.400928112104	-0.069828034438	-0.0437166355291	0.487195421771	0.0302909526349	0.274508678626	13.687116571	61.1233338966	140.128949703
19	5.96220046146	2.80025338573	-3.20727314628	5.93056679659	-2.95061768532	3.85590889081	0.271910311036	0.524003609944	0.385164853139	0.00935734829783	0.135750447606	0.364569578397	-0.368967693867	-0.265059251701	-0.418584527169	0.397192783655	-0.0755489769206	0.0035219143067	0.477117512967	0.0552207839919	0.315270137552	16.6969018652	64.2492071594	136.6776036
20	5.19209955647	1.62037196667	1.47761340257	4.48932298913	-1.77332889155	1.71928307185	0.243713950071	-1.17578908371	-0.0911625206227	0.495843495274	-0.245101119866	0.508023857542	0.00127320039749	-0.451115543293	-0.00190329724407	0.342495754893	-0.0944029220694	0.0103658761266	0.50060034035	0.0209571522149	0.384899900423	14.7775495821	56.1117168289	152.796056032
21	8.22482298839	0.423664843766	-5.34070343794	0.841397697957	1.25324598972	6.32350851353	0.427603551896	0.879129442295	0.715962818552	-0.515668371892	-0.0110131636653	0.123315064651	0.0449624285745	-0.0758058631712	-0.397157907456	0.54723606487	-0.00906695646924	0.0401468141905	0.577444015519	0.0867002607811	0.36798156258	29.0454872806	66.721058612	124.010983972
22	6.53076991187	0.378532989822	1.26862544381	1.47464430216	-0.744862814686	2.88774810664	0.327762321869	-0.0645218034905	-1.27468484238	-0.0741490554149	0.0898599985164	0.0576867445396	0.375438999943	0.242835497274	-0.429289841379	0.508896604442	7.57055842017E-6	-0.0241206869178	0.465753810444	-0.00215325679677	0.424626184967	47.2651677826	55.7840376551	132.138030269
23	4.77917163095	0.412475647142	-0.299576707392	3.4950003405	-0.00119077050206	4.27035938988	0.6563799044	1.07595691912	-1.50586202992	-0.462497472537	-0.0149694156036	0.140053189973	0.534105620604	-0.0512136926054	-0.61094314671	0.753945421052	-0.0274632696714	-0.16222977431	0.570733417028	-0.201028279021	0.644230404989	36.539560401	52.6240151567	123.129001413
24	8.52543124075	-0.00287734312025	3.42355489192	0.471231900269	-0.548826079308	2.77929159453	0.846585919631	1.44541650169	-1.24504695652	-0.770168419593	-0.233639474057	-0.0594379460123	0.432242601081	0.830956894751	-0.670296818935	0.824206864254	0.0515675871907	-0.0635364371	0.699726356751	-0.246699787564	0.517826293176	39.2144929506	54.4263146982	119.336889766
25	2.71390719072	-1.91027382699	-0.810890839398	8.59465896573	2.41758536753	4.23271806234	0.0345759071222	0.300672459916	-0.206927823841	0.978979800969	-0.0832224197119	-0.625082777063	0.295617722158	-0.137778406096	0.0610823195992	0.329368480743	-0.0574717227389	-0.0793377611278	0.308159291351	0.00225919812019	0.393000425084	-24.0029336852	59.1515369172	174.279707529
26	4.22503224396	0.108504294734	2.31456248883	5.85293101954	-1.00081373152	3.51143305306	-0.0600441806478	-0.375385087285	1.87897447688	0.359352558372	-0.0406837428677	0.437802260688	-0.948953497359	-0.835190059185	0.13410735357	0.502460626827	0.12591382034	-0.040584863362	0.397333817421	-0.106952563714	0.75920322748	-32.4163951044	80.8317969998	178.470135051
27	4.90910056715	-3.58417520209	-0.983046830412	2.91408361396	1.59103441639	2.74778278755	-0.0576123490151	0.177748723998	0.0261294041925	-0.157599526853	0.0213084806765	0.330202047778	-0.327563486187	-0.12938289643	0.130945262034	0.377263059872	-0.0128275801346	-0.0185853430512	0.323622840589	-0.0460989559102	0.346063741023	-25.4109007752	69.0916821935	172.367886478
28	8.9372297743	-5.77120135737	-1.79414998312	5.76740046725	1.6227302367	1.23188354579	0.189644278358	0.839874850225	-0.370712881051	-0.307257211515	-0.417042028296	0.150958698155	-0.173072879759	-0.218150897228	0.193066173433	0.509955075255	-0.0411096360267	-0.0851294888628	0.474399755714	-0.0220808938521	0.463582783725	-26.8229700711	61.1138993983	164.823916891
29	8.02149494907	2.04235465928	-3.92362534994	9.27351639753	0.0847796448383	5.02612406717	-0.12696824841	0.761752469948	0.884689072109	-0.588970403008	-0.135790689183	0.426331203798	0.355313158801	-0.0330302233566	0.227371242459	0.516695026546	0.0582308078731	-0.172414262857	0.606759118327	0.0155536865814	0.557172922258	-37.7762837122	69.0106088358	163.600767599
30	2.92019816117	0.819868496364	3.26541284414	1.13404403704	1.19572848891	3.76043564296	-0.362239549211	0.749237899096	0.498339281304	-0.404257696218	0.306204448652	-0.268227264677	-0.262890449703	-0.260391025777	0.0216626851472	0.690327562732	-0.0788820173222	-0.155291644099	0.80084778961	0.0370164040324	0.663740091325	-26.3129105195	72.6377270735	162.205846534
31	4.36245571563	-4.01466943932	2.92033683373	4.81335626038	-2.65184975259	2.93458208575	0.0931283431579	0.318576801451	0.0339497541571	-0.0584236672303	-0.117799166732	-0.0316945317415	-0.0835717746659	0.200605310415	0.0313734336439	0.431168397052	0.0123234123489	0.0295239453127	0.370790717504	-0.0960257081674	0.413278950877	-12.733721386	60.4839108273	169.489285748
32	8.92752171588	-5.89437472083	-1.0282512803	4.03719880044	1.61917301443	6.00906893302	-0.0400417048676	0.69886483509	0.751379537253	-0.461160096803	-0.135169553545	-0.339299741625	-0.623759627051	-0.261864572804	0.175722633682	0.442731082722	-0.069999712252	-0.0205672438334	0.307382578431	0.0116350619724	0.407354138353	-24.7350067012	70.441835706	168.781413775
33	8.25897436414	-4.38078932677	-0.37827553271	5.92436737943	5.6055970031	8.15792636217	0.00921401019624	-0.230100281554	0.288356095204	0.449339190884	-0.162024817797	1.15880694899	0.13887790121	-1.12558728856	0.205004143631	0.387917409634	0.0134228958255	0.00657401759488	0.465835617601	0.0517683062517	0.899041830183	-42.0988123414	74.7169752193	174.077977551
34	5.60530488528	-3.92054502144	0.16947819435	4.08688733071	-1.77072595967	2.10441328644	-0.0639697297967	0.276418175467	0.378095213412	-0.675215275057	0.261673238633	-0.154770578819	-0.312164756209	0.18976618978	-0.200050092979	0.368838419309	-0.0378489572616	-0.113640723544	0.278662009592	-0.047314083912	0.47670736589	-33.0864086156	63.7388212555	168.005390536
35	1.68408276939	0.75834483786	0.799576904017	5.74783884812	-1.92059374324	3.96351886808	-0.0794827667019	-0.148772468565	-0.0776018068261	-1.0330210139	-0.255671859107	0.791871434017	0.0498501877274	-0.742236272908	0.30952048603	0.368197232384	-0.0100174256868	-0.0364339367898	0.476182305089	-0.210231753327	0.582570829859	-30.3990598206	51.61688273	166.5882773
36	4.5602282911	0.866315947496	0.710454305146	3.79984534031	3.94798012855	4.12531512904	-0.0489890248641	-0.491847260074	0.866368728016	0.273277523398	-0.303476977619	0.946276024422	0.134397602733	-0.632571759328	0.344423468619	0.323315853354	-0.0215249622023	0.0699352688727	0.490829637255	-0.110615242284	0.606250845235	-35.3226059478	66.5357524842	176.429528347
37	3.21875068496	0.659806648104	-0.699153760511	3.12452522237	-0.207029946863	1.51439974356	-0.0869101137632	-0.0250342973101	-0.34878295674	0.154587316057	0.0634547561951	-0.130457640447	0.149861847695	0.0641300280945	0.0116989705937	0.383362994571	-0.0492949330724	-0.0444354731936	0.277200921447	0.060021301919	0.321171212192	18.716882154	50.7538262537	220.40196163
38	1.94007167474	1.43183970871	1.55966953623	3.51603220616	0.713088653348	3.26006016196	0.12753828021	0.0611176723438	-0.504070348802	0.144983000109	0.189189614504	-0.237630610054	0.329713214305	0.0778155077789	-0.314911848894	0.365069538866	-0.00831451489853	-0.0446433078808	0.297235034241	0.0129855356278	0.36280566029	27.1719481635	57.6957442796	223.42159587
39	1.89111378715	0.349383289918	0.475680055432	2.04337821568	0.414438240661	6.03828728281	0.0661232765389	-0.0186673123073	0.0407646264289	-0.239536179334	0.313641024635	0.237906371522	-0.358506090806	-0.500726383596	-0.364066577707	0.356538595002	-0.0740539215867	1.95461203731E-5	0.279829598996	0.0605959351072	0.39632436904	22.478412866	64.1607477446	219.995465993
40	7.42292093454	0.706883923732	5.15192633309	1.32164690626	1.30638158003	6.37734099903	0.0199974529094	-0.500512572376	-0.295860857378	0.0430850802489	0.0116339628985	0.261665442637	-0.024009397204	-0.455453563014	-0.0674992928262	0.35392098134	-0.0235587147095	0.0276225551802	0.260902795564	0.00985233098615	0.351304188631	21.0233852893	58.7418248567	229.694734021
41	2.53253211728	1.83334372726	1.31623375748	1.96347193847	0.0946481203636	1.8573585563	-0.0841947754408	-0.0284709476097	0.380817913201	0.00505352567368	0.0716571489339	0.274120856965	-0.0121528073611	-0.233061452674	0.0226716465025	0.381539076667	-0.0258482716412	-0.00604388202672	0.318957901844	0.018677863179	0.326136611089	15.8506369245	58.4623401878	218.944795427
42	5.56462177289	3.05452951752	2.35571281823	2.36379381317	1.13930471246	1.57366795747	0.0194887814476	-0.28738994232	-0.130108844535	-0.0576673795236	-0.015158902541	0.0195583526146	-0.0895779712863	-0.045255667914	0.0120627460827	0.330341869847	-0.00129209015534	-0.014778694117	0.236488978514	0.0266549951919	0.273615989512	14.9499488602	52.9797235258	214.207640281
43	1.57210172854	0.422069110934	-1.36735750836	0.901438755828	-0.493568551823	8.58279613782	0.0212785895394	0.351124321288	0.00401975973074	-0.582787017695	0.153896922294	0.191190503918	0.160898194784	-0.265343650002	-0.18194751474	0.521004001635	-0.0384003208591	-0.0493443030925	0.270813604716	0.0194403935333	0.383668184097	-1.47978136323	45.547278323	192.737065142
44	4.15452752002	-0.913039386862	-1.50475316388	4.11412197988	0.105656588622	4.90899233108	-0.0536275763814	-0.556494996324	-0.00356237012367	0.125063248359	0.0253288648501	-0.275177070969	0.217816644593	0.368589675649	0.0331948943939	0.40870560372	-0.0812240852141	-0.0627377841829	0.403072524261	0.0738813712196	0.397436601201	3.95520811192	45.8605666503	203.746001033
45	4.84051391331	-0.221871879295	-1.80726058475	0.207957487227	-0.858560161359	5.04106800399	-0.150077435178	0.0721203413264	-0.513674413459	-0.322998580876	-0.016706082049	0.136291651483	0.780898817371	-0.480643833796	0.16040216789	0.549709678244	-0.0312332233576	-0.0219792718112	0.275095611081	0.0212594558333	0.40571447218	0.772567351975	41.7918056447	196.768656153
46	2.60970686283	-2.24553048848	2.969204641	3.0087972423	-1.32786400422	4.84744598633	0.483439468968	-0.157119113847	-0.948888236877	-0.68892556976	-0.108318051811	0.282397028589	1.10435946777	-0.361770726971	-0.393997176186	0.553439811662	-0.0339047429681	-0.0300154474689	0.362844009271	0.0917919630169	0.545043700626	-4.01233872058	35.8313944254	203.056445868
47	3.21488260955	1.07874506972	0.695455760469	2.54594441629	1.46487337328	2.4788505129	-0.104239009859	0.412296434251	0.192837461218	-0.267899564185	0.0370907632322	-0.149735432553	-0.337373560137	0.406125909616	0.0679365991953	0.351580593867	-0.0843670250042	-0.00789682757314	0.429030492646	0.0634035399583	0.275701761522	33.7880953841	66.9889138018	202.683413517
48	2.29190260178	-0.22568887464	-3.1770108664	7.51268347005	1.05511546705	4.49326553009	0.243751983258	-0.541935891935	-0.0860648689938	0.891246788533	0.119854910126	-0.588430063562	-0.0194695868516	0.625913381272	-0.425758258517	0.474686856222	-0.0822736071183	-0.124442394824	0.45417018726	0.0175879355575	0.471854424428	29.7177995278	71.6276636816	215.758245332
49	6.46385549614	2.3760856587	4.48317497875	3.53291846606	1.31539678957	3.5788262293	0.375855327985	-0.115130660182	-0.4946283826	0.259373433663	-0.0344524783728	-0.0619139270983	0.477470638852	0.719646557059	-0.354232235173	0.393920222806	-0.0121604645115	-0.0265037090207	0.481915200629	0.0188006238883	0.316972245797	25.5169543597	54.1646945215	188.202891949
50	6.26401349964	-0.273382088649	-1.77335378015	1.00130273529	-0.286700245642	2.80677717416	0.00489797539149	-0.297875056093	-0.165707980174	-0.105949084454	-0.0184392320208	0.0230167133534	-0.136937124644	0.25930034304	0.00944941753239	0.381325246768	-0.0484000413777	-0.026892970073	0.217411155799	0.0175944246727	0.251907619347	3.98273726667	53.7612625886	195.392288469
51	2.85913015093	0.487600053767	1.49791276748	0.687356639904	-0.385736278621	1.59115229718	-0.0839814786885	0.510964908909	0.665716689733	-0.308125197443	0.293781514637	0.334515426201	-0.225855614795	0.057047431419	-0.209457320471	0.507546460532	-0.0602351915942	-0.0555080928382	0.289905497395	0.0894175538949	0.427966388835	-2.23800951189	61.9383361222	189.890784049
52	3.95333843777	-1.24397316895	-1.65019969024	1.81348465224	-0.273782603123	3.30488568322	0.134975274288	-0.0232688452725	0.00378437790733	0.00223540860396	-0.0729912443951	-0.0302697904211	-0.0813523914689	0.166869600707	-0.0377103577802	0.448784013394	-0.0489682116924	-0.0448420466293	0.358898253877	0.0676648801757	0.308654372389	14.9004368938	58.845598203	182.096961956

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 133 )	A	A	0 - 133	1 - 134
2	2	chain 'A' and (resid 134 through 182 )	A	A	134 - 182	135 - 183
3	3	chain 'A' and (resid 183 through 270 )	A	A	183 - 270	184 - 265
4	4	chain 'B' and (resid 1 through 11 )	B	D	1 - 11	1 - 11
5	5	chain 'B' and (resid 12 through 19 )	B	D	12 - 19	12 - 19
6	6	chain 'B' and (resid 20 through 30 )	B	D	20 - 30	20 - 30
7	7	chain 'B' and (resid 31 through 41 )	B	D	31 - 41	31 - 41
8	8	chain 'B' and (resid 42 through 61 )	B	D	42 - 61	42 - 61
9	9	chain 'B' and (resid 62 through 71 )	B	D	62 - 71	62 - 71
10	10	chain 'B' and (resid 72 through 77 )	B	D	72 - 77	72 - 77
11	11	chain 'B' and (resid 78 through 97 )	B	D	78 - 97	78 - 97
12	12	chain 'C' and (resid 0 through 171 )	C	E	0 - 171	1 - 172
13	13	chain 'C' and (resid 172 through 270 )	C	E	172 - 270	173 - 266
14	14	chain 'D' and (resid 2 through 91 )	D	G	2 - 91	1 - 90
15	15	chain 'D' and (resid 92 through 135 )	D	G	92 - 135	91 - 132
16	16	chain 'D' and (resid 136 through 166 )	D	G	136 - 166	133 - 163
17	17	chain 'D' and (resid 167 through 199 )	D	G	167 - 199	164 - 196
18	18	chain 'E' and (resid 3 through 73 )	E	H	3 - 73	1 - 71
19	19	chain 'E' and (resid 74 through 94 )	E	H	74 - 94	72 - 92
20	20	chain 'E' and (resid 95 through 109 )	E	H	95 - 109	93 - 107
21	21	chain 'E' and (resid 110 through 124 )	E	H	110 - 124	108 - 122
22	22	chain 'E' and (resid 125 through 203 )	E	H	125 - 203	123 - 201
23	23	chain 'E' and (resid 204 through 225 )	E	H	204 - 225	202 - 223
24	24	chain 'E' and (resid 226 through 243 )	E	H	226 - 243	224 - 241
25	25	chain 'F' and (resid 1 through 11 )	F	J	1 - 11	1 - 11
26	26	chain 'F' and (resid 12 through 19 )	F	J	12 - 19	12 - 19
27	27	chain 'F' and (resid 20 through 30 )	F	J	20 - 30	20 - 30
28	28	chain 'F' and (resid 31 through 41 )	F	J	31 - 41	31 - 41
29	29	chain 'F' and (resid 42 through 46 )	F	J	42 - 46	42 - 46
30	30	chain 'F' and (resid 47 through 51 )	F	J	47 - 51	47 - 51
31	31	chain 'F' and (resid 52 through 61 )	F	J	52 - 61	52 - 61
32	32	chain 'F' and (resid 62 through 71 )	F	J	62 - 71	62 - 71
33	33	chain 'F' and (resid 72 through 77 )	F	J	72 - 77	72 - 77
34	34	chain 'F' and (resid 78 through 83 )	F	J	78 - 83	78 - 83
35	35	chain 'F' and (resid 84 through 90 )	F	J	84 - 90	84 - 90
36	36	chain 'F' and (resid 91 through 98 )	F	J	91 - 98	91 - 98
37	37	chain 'G' and (resid 2 through 17 )	G	L	2 - 17	1 - 16
38	38	chain 'G' and (resid 18 through 37 )	G	L	18 - 37	17 - 36
39	39	chain 'G' and (resid 38 through 52 )	G	L	38 - 52	37 - 51
40	40	chain 'G' and (resid 53 through 75 )	G	L	53 - 75	52 - 74
41	41	chain 'G' and (resid 76 through 91 )	G	L	76 - 91	75 - 90
42	42	chain 'G' and (resid 92 through 120 )	G	L	92 - 120	91 - 119
43	43	chain 'G' and (resid 121 through 137 )	G	L	121 - 137	120 - 136
44	44	chain 'G' and (resid 138 through 165 )	G	L	138 - 165	137 - 164
45	45	chain 'G' and (resid 166 through 185 )	G	L	166 - 185	165 - 184
46	46	chain 'G' and (resid 186 through 200 )	G	L	186 - 200	185 - 199
47	47	chain 'H' and (resid 1 through 94 )	H	N	1 - 94	1 - 94
48	48	chain 'H' and (resid 95 through 109 )	H	N	95 - 109	95 - 109
49	49	chain 'H' and (resid 110 through 124 )	H	N	110 - 124	110 - 124
50	50	chain 'H' and (resid 125 through 202 )	H	N	125 - 202	125 - 202
51	51	chain 'H' and (resid 203 through 215 )	H	N	203 - 215	203 - 215
52	52	chain 'H' and (resid 216 through 244 )	H	N	216 - 244	216 - 244

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