PDB-8v0j: Structure of the complex between Human LIAS and H-protein in the ...

ID or keywords:

Entry

Database: PDB / ID: 8v0j

Title

Structure of the complex between Human LIAS and H-protein in the presence of s-adenosyl-l-methionine

Components

Glycine cleavage system H protein, mitochondrial
Lipoyl synthase, mitochondrial

Keywords

BIOSYNTHETIC PROTEIN / Lipoyl synthase / LIAS

Function / homology

Function and homology information

lipoyl synthase / lipoate synthase activity / lipoate biosynthetic process / Glycine degradation / glycine decarboxylation via glycine cleavage system / glycine cleavage complex / Protein lipoylation / neural tube closure / 4 iron, 4 sulfur cluster binding / response to oxidative stress ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.58 Å

Authors

Esakova, O.A. / Warui, D.M. / Neti, S.S. / Alumasa, J.N. / Booker, S.J.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM-122595	United States
National Science Foundation (NSF, United States)	MCB1716686	United States
Howard Hughes Medical Institute (HHMI)	SJB	United States

Citation

Journal: To Be Published
Title: Structural basis for the mechanism of the human lipoyl synthase (LIAS) and its complex with the H-protein
Authors: Esakova, O.A. / Warui, D.M. / Neti, S.S. / Alumasa, J.N. / Booker, S.J.

History

Deposition	Nov 17, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 20, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8v0j.cif.gz	491.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8v0j.ent.gz	406.4 KB	Display	PDB format
PDBx/mmJSON format	8v0j.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8v0j_validation.pdf.gz	3.1 MB	Display	wwPDB validaton report
Full document	8v0j_full_validation.pdf.gz	3.1 MB	Display
Data in XML	8v0j_validation.xml.gz	49 KB	Display
Data in CIF	8v0j_validation.cif.gz	62.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/v0/8v0j ftp://data.pdbj.org/pub/pdb/validation_reports/v0/8v0j	HTTPS FTP

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Related structure data

Related structure data	8trwC 8tskC 8ugoC 9c19C 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	#153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (5) #154 - Oct 2012 Citric Acid Cycle similarity (6) #111 - Mar 2009 Hydrogenase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

Deposited unit

C: Lipoyl synthase, mitochondrial

A: Lipoyl synthase, mitochondrial

B: Lipoyl synthase, mitochondrial

F: Glycine cleavage system H protein, mitochondrial

D: Glycine cleavage system H protein, mitochondrial

E: Glycine cleavage system H protein, mitochondrial

hetero molecules

185 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	49.260, 171.377, 196.381
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 2 types, 6 molecules CABFDE

#1: Protein	Lipoyl synthase, mitochondrial Mass: 41515.562 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: LIAS / Production host: Escherichia (bacteria) / References: UniProt: O43766
#2: Protein	Glycine cleavage system H protein, mitochondrial / Lipoic acid-containing protein Mass: 18902.498 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: GCSH / Production host: Escherichia (bacteria) / References: UniProt: P23434

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Non-polymers , 6 types, 117 molecules

#3: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER Mass: 351.640 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Fe₄S₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-F3S / FE3-S4 CLUSTER Mass: 295.795 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Fe₃S₄
#5: Chemical	ChemComp-SAM / S-ADENOSYLMETHIONINE Mass: 398.437 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₅H₂₂N₆O₅S / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-YVI / 6-THIOOCTANOIC ACID / 6-sulfanyloctanoic acid Mass: 176.276 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Formula: C₈H₁₆O₂S / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: PO₄
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 103 / 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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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.41 Å³/Da / Density % sol: 48.91 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 100 mM potassium phosphate, 200 mM potassium chloride, 35% (w/v) PEG 3350, 1 mM s-adenosyl-l-methionine

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Nov 13, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.58→50 Å / Num. obs: 53713 / % possible obs: 91.7 % / Redundancy: 7.3 % / CC_1/2: 0.977 / Net I/σ(I): 8
Reflection shell	Resolution: 2.58→2.62 Å / Num. unique obs: 2928 / CC_1/2: 0.506

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.58→38.28 Å / SU ML: 0.33 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.12 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2359	2969	4 %
R_work	0.1975	-	-
obs	0.1991	49103	73.16 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.58→38.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9177	0	133	103	9413

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	9507
X-RAY DIFFRACTION	f_angle_d	0.519	12893
X-RAY DIFFRACTION	f_dihedral_angle_d	12.202	3594
X-RAY DIFFRACTION	f_chiral_restr	0.041	1438
X-RAY DIFFRACTION	f_plane_restr	0.004	1640

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 (%)
2.58-2.62	0.3411	46	0.2947	1190	X-RAY DIFFRACTION	26
2.62-2.66	0.3663	62	0.2798	1461	X-RAY DIFFRACTION	32
2.66-2.71	0.3648	71	0.2908	1781	X-RAY DIFFRACTION	38
2.71-2.76	0.2948	88	0.2735	2023	X-RAY DIFFRACTION	44
2.76-2.82	0.3035	94	0.2833	2226	X-RAY DIFFRACTION	48
2.82-2.88	0.2778	111	0.2721	2554	X-RAY DIFFRACTION	55
2.88-2.95	0.2846	109	0.2702	2641	X-RAY DIFFRACTION	58
2.95-3.02	0.3067	122	0.2625	2839	X-RAY DIFFRACTION	61
3.02-3.1	0.3144	129	0.2515	3094	X-RAY DIFFRACTION	67
3.1-3.19	0.2815	146	0.2438	3273	X-RAY DIFFRACTION	71
3.19-3.3	0.2854	155	0.244	3661	X-RAY DIFFRACTION	78
3.3-3.42	0.2941	155	0.2193	3772	X-RAY DIFFRACTION	82
3.42-3.55	0.2789	178	0.2086	4235	X-RAY DIFFRACTION	90
3.55-3.71	0.2511	185	0.1929	4418	X-RAY DIFFRACTION	95
3.71-3.91	0.2336	182	0.1834	4493	X-RAY DIFFRACTION	98
3.91-4.15	0.1923	189	0.1737	4652	X-RAY DIFFRACTION	99
4.15-4.47	0.2085	185	0.1617	4656	X-RAY DIFFRACTION	100
4.47-4.92	0.1793	193	0.1491	4616	X-RAY DIFFRACTION	99
4.92-5.63	0.2151	194	0.1692	4562	X-RAY DIFFRACTION	99
5.64-7.09	0.2077	191	0.193	4623	X-RAY DIFFRACTION	99
7.09-38.28	0.1882	184	0.183	4564	X-RAY DIFFRACTION	99

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	7.3666	0.0349	-7.3846	2.0403	-4.263	9.2245	-1.3665	0.2446	-2.911	-1.8257	-0.2334	1.0441	3.1824	-0.1518	1.427	1.0916	-0.0388	0.2647	0.7891	0.0557	1.0482	12.3341	93.7648	83.416
2	2.5844	-0.1757	-5.3193	4.8592	1.451	4.2405	-0.6084	0.7256	-1.3121	-0.5616	0.1109	-0.0201	0.3976	-0.2153	0.3779	0.3329	0.0192	-0.0368	0.4052	-0.06	0.3338	23.7075	102.0215	69.5114
3	3.941	0.0055	2.0398	3.3095	0.3747	3.3651	0.301	0.7162	-0.4942	-0.3293	-0.1698	-0.0865	0.4461	0.2852	-0.0944	0.2843	0.0192	0.0275	0.3024	-0.1278	0.324	39.38	108.207	72.7947
4	6.761	-9.4378	8.6779	2.0487	1.9447	1.9876	1.4734	0.6491	0.5666	-2.6361	-0.407	0.7784	2.5192	2.8236	-1.2699	0.9242	0.0412	-0.0866	0.6169	-0.1244	0.591	32.104	119.7198	61.6937
5	4.1111	0.8589	0.6918	1.214	0.6879	5.3256	-0.0684	-0.2007	-0.8408	0.0789	0.0328	-0.1303	0.4641	0.3811	0.0104	0.2215	0.0421	0.0266	0.1973	-0.0012	0.3651	37.375	105.9577	86.2628
6	4.6102	-2.3329	3.7692	6.2168	-3.8746	3.6888	0.176	0.2652	-0.1673	-0.0615	-0.1534	-0.1508	0.232	0.1458	-0.0343	0.2856	-0.041	0.0125	0.3695	-0.1203	0.2892	48.171	113.7551	81.2335
7	5.361	-3.3886	3.6395	6.7629	-7.683	2.6951	-0.1168	0.0124	0.054	0.2032	-0.4839	-0.4986	-0.5489	0.4897	0.8757	0.3742	0.0675	-0.0549	0.2692	-0.0299	0.3006	40.4959	114.4414	87.6217
8	2.4498	0.1747	-8.3896	4.6491	-3.0546	9.1628	0.3649	-0.5113	0.0195	0.7046	0.1213	-0.4801	-1.1286	1.0516	-0.286	0.2423	-0.0543	-0.0629	0.353	-0.0472	0.3334	46.6034	120.5318	87.8915
9	5.3293	2.1893	-0.327	4.7491	-1.9722	2.9907	-0.122	-0.0655	-0.1634	0.0886	-0.0711	-0.4708	-0.3109	0.4791	0.2139	0.2821	-0.0025	-0.0496	0.2382	-0.0749	0.244	40.2327	122.6347	88.6167
10	5.5808	4.4277	-0.9821	6.849	-0.8837	2.5087	-0.1017	-0.4164	-0.1642	0.212	0.0003	-0.142	-0.1334	0.0255	0.0813	0.2006	0.0546	-0.0208	0.2756	-0.0344	0.1769	29.1928	116.6705	94.7853
11	2.1818	9.521	7.1865	2.074	8.1312	9.9275	-0.1145	0.4919	0.7439	0.3867	0.1864	-0.1358	-0.1401	0.8571	-0.0268	0.3551	0.0015	-0.026	0.289	-0.0596	0.3071	31.1988	129.0818	88.5342
12	5.3505	0.2122	0.0789	8.3712	0.3806	5.0229	-0.0473	-0.2823	-0.0536	0.0913	0.2364	0.498	-0.0058	-0.5648	-0.1852	0.1851	-0.0113	0.0017	0.2896	0.0299	0.1739	16.3612	115.0951	91.3378
13	6.2945	-0.067	1.0827	9.7126	2.5503	5.423	0.2021	0.0255	-0.637	-0.4204	-0.1337	0.4952	0.5149	0.0354	-0.0582	0.1548	-0.018	0.0407	0.2408	-0.0118	0.1371	22.6214	105.252	84.5481
14	2.6144	0.8958	0.1786	6.793	0.1675	1.4784	-0.0644	0.5087	0.1211	-0.3942	-0.073	0.363	-0.0457	-0.1876	0.136	0.2165	0.0296	-0.0231	0.3281	-0.013	0.1712	17.1132	117.6382	80.341
15	2.3621	0.2226	2.3211	8.7453	-9.139	10.096	0.0671	0.6483	0.661	0.8576	-0.0348	0.8178	-1.2244	-0.2151	-0.1495	0.3323	-0.0157	0.0195	0.3466	0.0182	0.3809	25.4051	130.9846	78.3693
16	8.2342	-5.9726	4.4395	6.6892	-7.1928	9.1004	0.7408	1.4539	-0.0591	-2.2995	-0.8239	-1.1252	0.5255	3.0034	0.2603	1.329	-0.1946	0.2144	1.4367	-0.0025	0.6813	45.0282	139.5728	38.3879
17	3.1687	1.44	-2.0787	3.4693	-0.3169	3.5934	-0.2436	0.2946	-0.5786	-0.177	0.1028	0.1284	0.7545	-0.1739	0.1498	0.4587	-0.0207	-0.0535	0.4016	0.033	0.3356	23.1957	129.4302	52.2568
18	3.8512	4.821	-4.3793	5.9504	-5.4903	4.9901	1.3024	1.0422	-0.8456	-0.443	1.3725	1.0582	1.7506	-1.0633	-2.4871	1.4455	0.228	-0.3339	1.1257	0.2217	1.5929	21.8044	122.4953	67.9069
19	4.4989	-0.4837	-1.521	8.6269	-0.3085	6.0554	0.1294	1.0296	-0.0245	-0.5151	-0.0243	0.633	0.1064	0.0537	-0.1193	0.2665	-0.0174	-0.0653	0.4655	0.0639	0.3417	19.7124	143.4038	50.0777
20	2.0162	9.4556	-1.1446	7.4359	-1.4464	1.991	0.1183	1.2527	1.8848	-0.4948	1.4679	1.1782	-1.0712	0.2079	-1.6616	0.4863	-0.0028	0.1685	0.7391	0.15	0.6979	10.1618	150.425	44.385
21	8.8594	1.0975	0.0462	9.2748	-3.4769	6.9363	0.1378	-0.1169	-0.0611	0.2344	0.2657	0.8209	0.0374	-0.7289	-0.4096	0.2247	0.0039	-0.0156	0.3522	-0.0074	0.2877	11.6598	143.0617	61.7063
22	7.9879	0.3193	-2.8675	3.1435	-6.3897	3.1933	0.2826	-0.2021	0.2531	0.2291	0.0606	0.9075	0.1377	-0.2764	-0.3566	0.5454	-0.0479	-0.0224	0.415	-0.0408	0.346	17.2152	148.9186	65.3564
23	5.1959	-0.8334	-1.1914	2.3288	0.5209	2.0542	0.1794	0.216	0.7099	0.1429	-0.0871	-0.3016	-0.4702	0.0306	-0.1081	0.3651	-0.0058	0.0021	0.2598	0.0857	0.3493	28.1899	152.4767	60.0104
24	9.853	0.4633	-8.2213	8.558	-0.0316	9.8376	0.2032	-0.7293	0.7075	0.2316	-0.014	-0.6475	-0.798	1.2662	-0.2592	0.3241	-0.0877	-0.0955	0.4095	0.181	0.5979	41.8535	152.1546	60.4573
25	2.9585	-0.1943	0.0879	6.4307	4.6559	9.8477	0.1409	0.5664	-0.0968	-0.3837	0.0011	-0.0323	0.025	0.3114	-0.1359	0.2222	0.021	0.0604	0.3464	0.1383	0.3182	34.3538	141.1067	48.6956
26	5.8765	0.6234	-1.4614	1.4497	0.802	3.2986	-0.0878	-0.5523	-0.2997	-0.011	-0.0832	0.0314	0.1951	0.3482	0.137	0.3662	-0.0452	-0.059	0.431	0.1995	0.499	39.8055	139.7058	62.4239
27	6.2438	0.5429	-1.7856	9.0348	-8.2684	7.8822	0.0468	-0.0088	0.3953	-0.016	0.1235	-0.4623	-0.3316	-0.006	-0.0506	0.4238	-0.1527	-0.0152	0.5268	0.2254	0.4548	30.7926	137.1206	73.3484
28	6.2688	1.4091	1.4775	5.2535	0.6722	1.9287	-0.5027	0.3431	-0.3036	-2.3517	0.3721	0.2542	0.9124	-0.1958	0.0918	1.4943	-0.3668	-0.2068	1.2928	0.2858	0.8508	35.4577	73.1542	88.6332
29	1.909	1.7167	0.4954	2.0258	0.3338	0.1004	0.3228	1.8996	-0.181	-2.313	-0.8937	-1.5581	0.7728	-0.0949	0.5829	1.09	0.1618	0.5216	2.1549	0.5954	1.3392	56.2294	78.1314	92.972
30	4.4727	-2.9123	2.7426	3.8096	-0.291	2.2783	0.0712	1.322	0.5728	-1.1004	-0.6961	-0.6362	0.0021	0.4577	0.6225	0.7493	-0.0346	0.0554	1.1469	0.4243	0.887	44.5165	75.194	99.6934
31	4.057	0.1757	1.5362	1.107	0.1647	2.0195	-0.4087	1.656	0.2096	0.1601	0.3399	-0.4087	2.0147	0.7547	-0.1894	-0.3687	-0.0271	-0.1683	2.0466	0.9411	1.619	58.883	76.2404	107.3341
32	4.3456	-0.8252	-3.0849	0.0354	0.6092	2.2507	-0.5865	0.8611	0.0957	-2.0534	-0.4994	-1.4999	0.7204	0.2867	0.8596	0.5579	-0.5572	0.0754	2.0585	1.1168	1.5973	51.6003	89.3426	95.961
33	0.3043	0.1019	-0.8922	0.8288	0.1602	2.9131	-0.9844	1.1052	0.9127	0.7494	-0.8743	-0.5756	1.2526	0.7346	0.7387	-0.0563	-0.0483	-0.4826	1.1417	0.7298	1.6275	50.9082	77.0169	112.5634
34	0.567	0.7149	-0.4375	1.3575	0.4024	0.685	-0.4003	0.8424	1.237	0.7742	-0.3714	-1.0484	-1.1793	0.7827	0.783	0.7754	-0.2191	-0.3426	1.255	0.7231	1.375	51.0963	87.3074	110.3111
35	5.1303	-3.1788	2.3215	2.9442	-0.7952	6.2128	-0.7843	0.1437	0.4391	0.5836	0.491	0.2494	-0.579	-0.3296	0.3001	0.5514	-0.0448	-0.0652	0.851	0.3154	0.6207	39.3873	78.9189	116.1692
36	4.9779	0.5443	1.0593	1.0499	2.2526	4.5659	-1.0672	-0.2773	0.4546	0.2062	1.0956	0.5269	-1.1934	-0.8428	-0.0031	0.8735	0.0376	-0.2502	0.7668	0.2607	0.9593	39.8751	88.4669	120.2151
37	7.3756	1.55	0.5346	5.8163	-1.9065	3.7847	-0.4874	-0.1125	-0.2542	0.4448	1.1449	1.2492	-0.3574	-0.8641	-0.6567	0.4969	0.0462	0.0187	0.9766	0.4478	0.8477	27.8494	81.0674	111.5357
38	4.8712	0.3378	0.1077	2.7894	-1.4349	2.5286	0.0096	0.8553	0.2319	-0.6954	0.7764	0.9367	0.3651	-0.7877	-0.8038	0.7271	-0.3754	-0.2179	1.2049	0.458	1.0095	25.827	75.5133	103.3974
39	4.9532	0.2573	0.8153	3.46	0.0567	5.3695	-0.9992	0.7507	1.0209	-0.4017	0.5936	0.4015	-0.7366	0.6622	0.4046	0.5992	-0.1695	-0.206	1.4157	0.6052	1.0575	33.6061	88.8736	100.831
40	9.7831	-8.2748	0.4286	9.0833	-0.9711	2.3571	-0.3912	0.1462	-0.8376	-0.9527	0.8052	-0.0633	-0.4528	0.2419	-0.2876	0.4951	-0.064	-0.0263	0.4458	-0.1654	0.6057	36.7344	88.5412	56.4285
41	7.5206	-0.577	1.309	2.0204	6.868	5.598	-0.2507	-0.0056	-0.536	-0.3367	0.6021	0.6619	0.2013	0.1349	-0.4092	0.4883	-0.0699	0.1165	0.5651	-0.1499	0.4677	34.0429	85.0693	58.0083
42	0.9399	0.0596	1.149	6.8199	6.0444	6.7977	-0.0953	0.0311	-0.5857	-0.4478	0.6966	-0.8904	-0.3991	0.419	-0.6049	0.2553	-0.0606	0.0095	0.4465	-0.1817	0.5662	33.4271	86.1441	61.8704
43	7.0023	9.6731	-7.2465	2.0407	1.9491	7.6802	-0.4259	-0.5167	-0.9729	-0.7851	-0.2794	-0.3055	0.6717	0.8855	0.4071	0.3416	0.0633	0.0346	0.3725	-0.1194	0.4961	31.211	94.1459	73.4551
44	1.1302	3.6183	3.0876	1.945	2.104	1.9995	-0.1605	-0.0348	-0.6359	0.4085	-0.0666	1.1376	1.3495	-1.0257	0.3398	0.5423	-0.1271	0.0225	0.4766	-0.2518	0.7585	19.4396	83.909	66.3372
45	9.0157	6.1732	1.8665	2.0431	-0.0854	8.0197	-0.5183	0.9917	0.0307	-0.5198	-0.0741	1.6021	-1.7813	-0.8896	0.5024	0.6685	0.115	-0.0427	0.5812	-0.1978	0.4621	20.8763	88.3975	53.0104
46	7.7274	3.0044	1.8633	6.9307	7.9758	2.5091	-0.3554	-0.3872	-0.2823	-0.7592	-0.8632	1.09	-0.4975	-0.8919	1.3119	0.4165	-0.0378	-0.0117	0.3235	-0.006	0.2654	24.3717	95.7808	71.5719
47	6.9107	6.4005	5.8725	6.8927	2.9575	2.2113	-0.1426	0.7971	-0.7525	-0.7391	-1.4521	1.6681	-0.9748	-2.0462	1.4418	0.6975	0.0244	0.0155	0.5365	-0.2669	0.5905	24.143	88.7534	56.8311
48	9.8984	2.6201	2.1291	9.5878	9.2135	2.0219	0.1914	-0.5013	-2.5378	0.6723	-0.3805	-0.1201	2.5694	-0.751	-0.0403	0.4651	-0.0522	0.1051	0.4033	-0.0994	0.9567	24.1431	77.8138	65.2327
49	9.6009	-3.0709	5.9138	3.837	-2.2816	3.6272	0.2681	-1.6462	-1.5106	1.3067	0.3843	-0.2153	0.1072	-0.526	-0.5683	0.6324	-0.1203	-0.1544	0.2225	-0.3152	0.5516	28.0498	83.6442	74.7424
50	8.8425	9.6798	-1.4482	1.982	-6.195	2.0039	0.1024	0.3034	-0.4202	0.1078	0.0801	-2.2915	2.0727	0.9766	-0.0065	0.5282	0.1023	-0.0081	0.4526	-0.2201	0.7906	36.4874	83.0132	68.965
51	2.3665	2.5235	1.2931	2.5184	1.4281	0.7863	-0.366	0.6346	-0.2511	-0.9671	0.1971	-0.1163	0.0023	0.0959	0.1607	0.5862	0.0218	0.0455	0.4824	-0.2078	0.456	30.4247	84.4066	52.7085
52	7.7488	8.5108	6.4962	9.3001	7.0988	5.5055	0.6882	-0.39	0.041	-0.298	-0.1395	-0.5392	-0.1016	0.9574	-0.501	0.5957	-0.1269	0.1254	0.5872	-0.1448	0.4178	42.4516	97.4548	58.2925
53	8.1165	2.5369	4.5028	3.1344	5.1867	8.4321	-0.3381	0.5764	0.2172	0.0257	-0.9441	0.8594	1.5151	-0.8781	1.2787	0.6926	-0.1017	0.0945	0.8681	-0.2315	0.7445	17.2785	109.8012	32.2386
54	8.3726	-0.6934	1.881	6.6019	1.0956	6.7218	-0.4699	0.8884	-0.2865	0.8018	-0.0405	0.389	0.1965	0.117	0.6152	0.6813	-0.1351	0.0686	0.5608	-0.1239	0.7708	23.365	112.3789	37.4496
55	3.6862	-4.8199	-5.2646	6.9425	7.7865	8.9241	-0.3391	0.6239	-0.6689	0.7026	-0.539	1.1121	1.1422	0.0307	0.785	0.5318	0.0361	0.0267	0.6344	-0.1426	0.4663	23.8263	115.0017	33.7787
56	2.6278	4.5582	3.1761	2.4154	4.0116	4.3538	0.1151	-0.7067	-0.1618	0.4641	0.4089	-0.539	0.1975	0.3261	-0.7085	0.5604	0.0365	0.0278	0.6411	0.0139	0.3784	32.1814	124.1685	35.5085
57	2.0795	-5.3637	1.9483	2.031	5.9264	9.3983	-0.6504	-1.2347	-0.7207	1.9463	0.7453	-0.9555	-0.1757	1.7592	-0.1009	0.9355	0.1986	-0.0927	0.7445	-0.2245	0.719	36.4171	108.5817	37.1762
58	7.2723	-3.531	-6.8987	9.7696	9.3196	2.099	0.045	0.3145	0.0007	0.1242	0.5569	-0.3729	0.4703	-0.0042	-0.703	0.445	0.0621	-0.0489	0.4209	0.0395	0.4346	32.315	128.6669	43.2147
59	8.9816	-4.561	-0.2481	7.3446	-5.849	7.0825	-0.4936	-0.2006	-0.7618	0.5695	0.3733	-1.6268	0.0046	0.4801	0.1601	0.6865	0.1738	-0.0532	0.612	-0.2089	0.6826	32.023	111.7863	39.4178
60	9.219	-8.8087	3.4991	2.2599	-0.7604	8.3446	0.5926	1.8177	-0.3943	-1.3515	-1.2953	0.32	-0.2423	-0.1798	0.6499	0.5783	-0.12	0.0845	0.7083	-0.1063	0.5297	31.0649	121.686	28.0076
61	2.0062	7.6582	-6.2878	1.9794	1.9948	2.0075	-0.0027	1.9726	1.1017	-0.6704	0.6529	1.2052	0.9837	-0.4828	-0.6558	0.4823	0.0464	-0.0772	1.0245	-0.1559	0.7132	20.6437	121.3949	30.2237
62	2.7885	-0.9711	-1.0326	1.353	1.4226	1.4931	0.3436	0.5377	-0.5392	-0.3189	0.0186	-0.1037	-0.1425	-0.4859	-0.3211	0.7774	0.1086	-0.0319	0.7514	-0.3045	0.6186	29.3897	112.4745	29.0675
63	8.6913	0.6659	-6.7818	8.7552	4.708	8.7868	0.0682	-0.2354	-1.0346	0.1468	0.1974	-0.3905	1.9672	-0.0175	-0.233	0.9613	0.059	-0.0135	0.5253	-0.0303	0.766	22.5981	103.5238	38.598
64	2.0241	-0.6515	-0.9665	8.0915	-2.3844	2.0368	0.7264	-0.3142	-0.9164	0.3011	-0.9947	1.8927	1.2059	-0.3933	0.2434	1.114	-0.201	0.249	0.6288	-0.1424	0.7893	15.1793	114.2925	45.8753
65	2.0195	9.9266	8.5435	7.006	4.5311	1.9966	1.4912	0.4978	-2.0834	2.3389	0.3922	-0.3547	2.7444	-2.1978	-1.6937	1.4925	-0.3048	0.2832	0.9731	-0.1574	1.1228	11.9404	113.7957	52.7685
66	0.2076	0.9061	-0.9468	7.1632	-2.1421	5.0265	-0.3665	-0.8389	-1.0132	0.3203	1.3292	-1.103	0.8366	-1.6909	-1.1559	1.1235	-0.0394	-0.1107	1.6723	0.0122	0.8168	42.8985	62.906	87.6445
67	0.7003	-1.2566	0.8372	4.1976	-4.4517	5.5332	0.4507	-0.1549	0.718	-1.9333	-2.1929	-0.446	1.4225	0.1195	1.4309	0.7355	-0.2133	-0.0293	1.0638	0.0146	0.7952	36.0384	68.8187	96.3661

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 64:73)
2	X-RAY DIFFRACTION	2	(chain A and resid 74:88)
3	X-RAY DIFFRACTION	3	(chain A and resid 89:119)
4	X-RAY DIFFRACTION	4	(chain A and resid 120:125)
5	X-RAY DIFFRACTION	5	(chain A and resid 126:149)
6	X-RAY DIFFRACTION	6	(chain A and resid 150:172)
7	X-RAY DIFFRACTION	7	(chain A and resid 173:186)
8	X-RAY DIFFRACTION	8	(chain A and resid 187:200)
9	X-RAY DIFFRACTION	9	(chain A and resid 201:225)
10	X-RAY DIFFRACTION	10	(chain A and resid 226:268)
11	X-RAY DIFFRACTION	11	(chain A and resid 269:275)
12	X-RAY DIFFRACTION	12	(chain A and resid 276:299)
13	X-RAY DIFFRACTION	13	(chain A and resid 300:322)
14	X-RAY DIFFRACTION	14	(chain A and resid 323:355)
15	X-RAY DIFFRACTION	15	(chain A and resid 356:368)
16	X-RAY DIFFRACTION	16	(chain B and resid 65:72)
17	X-RAY DIFFRACTION	17	(chain B and resid 73:119)
18	X-RAY DIFFRACTION	18	(chain B and resid 120:125)
19	X-RAY DIFFRACTION	19	(chain B and resid 126:148)
20	X-RAY DIFFRACTION	20	(chain B and resid 149:154)
21	X-RAY DIFFRACTION	21	(chain B and resid 155:201)
22	X-RAY DIFFRACTION	22	(chain B and resid 202:224)
23	X-RAY DIFFRACTION	23	(chain B and resid 225:283)
24	X-RAY DIFFRACTION	24	(chain B and resid 284:300)
25	X-RAY DIFFRACTION	25	(chain B and resid 301:322)
26	X-RAY DIFFRACTION	26	(chain B and resid 323:355)
27	X-RAY DIFFRACTION	27	(chain B and resid 356:365)
28	X-RAY DIFFRACTION	28	(chain C and resid 71:91)
29	X-RAY DIFFRACTION	29	(chain C and resid 92:102)
30	X-RAY DIFFRACTION	30	(chain C and resid 103:149)
31	X-RAY DIFFRACTION	31	(chain C and resid 150:164)
32	X-RAY DIFFRACTION	32	(chain C and resid 165:174)
33	X-RAY DIFFRACTION	33	(chain C and resid 175:189)
34	X-RAY DIFFRACTION	34	(chain C and resid 190:220)
35	X-RAY DIFFRACTION	35	(chain C and resid 221:256)
36	X-RAY DIFFRACTION	36	(chain C and resid 257:272)
37	X-RAY DIFFRACTION	37	(chain C and resid 273:309)
38	X-RAY DIFFRACTION	38	(chain C and resid 310:340)
39	X-RAY DIFFRACTION	39	(chain C and resid 341:365)
40	X-RAY DIFFRACTION	40	(chain D and resid 48:56)
41	X-RAY DIFFRACTION	41	(chain D and resid 57:63)
42	X-RAY DIFFRACTION	42	(chain D and resid 64:76)
43	X-RAY DIFFRACTION	43	(chain D and resid 77:82)
44	X-RAY DIFFRACTION	44	(chain D and resid 83:91)
45	X-RAY DIFFRACTION	45	(chain D and resid 92:99)
46	X-RAY DIFFRACTION	46	(chain D and resid 100:109)
47	X-RAY DIFFRACTION	47	(chain D and resid 110:119)
48	X-RAY DIFFRACTION	48	(chain D and resid 120:127)
49	X-RAY DIFFRACTION	49	(chain D and resid 128:135)
50	X-RAY DIFFRACTION	50	(chain D and resid 136:141)
51	X-RAY DIFFRACTION	51	(chain D and resid 142:159)
52	X-RAY DIFFRACTION	52	(chain D and resid 160:171)
53	X-RAY DIFFRACTION	53	(chain E and resid 48:52)
54	X-RAY DIFFRACTION	54	(chain E and resid 53:63)
55	X-RAY DIFFRACTION	55	(chain E and resid 64:75)
56	X-RAY DIFFRACTION	56	(chain E and resid 76:90)
57	X-RAY DIFFRACTION	57	(chain E and resid 91:100)
58	X-RAY DIFFRACTION	58	(chain E and resid 101:110)
59	X-RAY DIFFRACTION	59	(chain E and resid 111:117)
60	X-RAY DIFFRACTION	60	(chain E and resid 118:136)
61	X-RAY DIFFRACTION	61	(chain E and resid 137:141)
62	X-RAY DIFFRACTION	62	(chain E and resid 142:149)
63	X-RAY DIFFRACTION	63	(chain E and resid 150:161)
64	X-RAY DIFFRACTION	64	(chain E and resid 162:168)
65	X-RAY DIFFRACTION	65	(chain E and resid 169:173)
66	X-RAY DIFFRACTION	66	(chain F and resid 71:82)
67	X-RAY DIFFRACTION	67	(chain F and resid 105:107)

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