PDB-9c19: Structure of human LIAS

ID or keywords:

Entry

Database: PDB / ID: 9c19

Title

Structure of human LIAS

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	May 28, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 9, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9c19.cif.gz	485.5 KB	Display	PDBx/mmCIF format
PDB format	pdb9c19.ent.gz	401.1 KB	Display	PDB format
PDBx/mmJSON format	9c19.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9c19_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	9c19_full_validation.pdf.gz	3 MB	Display
Data in XML	9c19_validation.xml.gz	48.6 KB	Display
Data in CIF	9c19_validation.cif.gz	61.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c1/9c19 ftp://data.pdbj.org/pub/pdb/validation_reports/c1/9c19	HTTPS FTP

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Related structure data

Related structure data	8trwC 8tskC 8ugoC 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

C: Lipoyl synthase, mitochondrial

F: Glycine cleavage system H protein, mitochondrial

hetero molecules

defined by software
61.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Lipoyl synthase, mitochondrial

D: Glycine cleavage system H protein, mitochondrial

hetero molecules

defined by software
61.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

B: Lipoyl synthase, mitochondrial

E: Glycine cleavage system H protein, mitochondrial

hetero molecules

defined by software
61.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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 coli BL21(DE3) (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 coli BL21(DE3) (bacteria) / References: UniProt: P23434

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Non-polymers , 6 types, 113 molecules

#3: Chemical	ChemComp-SF4 / IRON/SULFUR CLUSTER Mass: 351.640 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Formula: Fe₄S₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-F3S / FE3-S4 CLUSTER Mass: 295.795 Da / Num. of mol.: 3 / Source method: isolated from a natural source / 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.: 99 / 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: 2.49 Å³/Da / Density % sol: 50.62 %
Crystal grow	Temperature: 285 K / Method: vapor diffusion, hanging drop Details: 100 mM potassium phosphate pH 8.0, 200 mM potassium chloride, 20% (w/v) PEG 3350

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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 CCD 300 mm / Detector: CCD / 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: 74304 / % possible obs: 100 % / Redundancy: 7.3 % / CC_1/2: 0.977 / CC star: 0.994 / Net I/σ(I): 8
Reflection shell	Resolution: 2.58→2.62 Å / Num. unique obs: 2620 / CC_1/2: 0.506 / CC star: 0.82

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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: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.55 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2395	2969	4 %
R_work	0.1996	-	-
obs	0.2012	74303	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	9193	0	10	99	9302

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	9407
X-RAY DIFFRACTION	f_angle_d	0.462	12760
X-RAY DIFFRACTION	f_dihedral_angle_d	12.016	3564
X-RAY DIFFRACTION	f_chiral_restr	0.039	1422
X-RAY DIFFRACTION	f_plane_restr	0.003	1622

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	0.3702	46	0.2968	1190	X-RAY DIFFRACTION	26
2.62-2.66	0.3853	62	0.2852	1461	X-RAY DIFFRACTION	32
2.66-2.71	0.3786	71	0.2906	1781	X-RAY DIFFRACTION	38
2.71-2.76	0.3001	88	0.2764	2023	X-RAY DIFFRACTION	44
2.76-2.82	0.3219	94	0.2861	2226	X-RAY DIFFRACTION	48
2.82-2.88	0.279	111	0.276	2554	X-RAY DIFFRACTION	55
2.88-2.95	0.3096	109	0.2683	2641	X-RAY DIFFRACTION	58
2.95-3.02	0.3038	122	0.264	2839	X-RAY DIFFRACTION	61
3.02-3.1	0.3151	129	0.2516	3094	X-RAY DIFFRACTION	67
3.1-3.19	0.279	146	0.2453	3273	X-RAY DIFFRACTION	71
3.19-3.3	0.2897	155	0.2457	3661	X-RAY DIFFRACTION	78
3.3-3.42	0.2943	155	0.2201	3772	X-RAY DIFFRACTION	82
3.42-3.55	0.2794	178	0.2103	4235	X-RAY DIFFRACTION	90
3.55-3.71	0.2547	185	0.1941	4418	X-RAY DIFFRACTION	95
3.71-3.91	0.2347	182	0.1845	4493	X-RAY DIFFRACTION	98
3.91-4.15	0.201	189	0.1751	4652	X-RAY DIFFRACTION	99
4.15-4.47	0.2093	185	0.1641	4656	X-RAY DIFFRACTION	100
4.47-4.92	0.178	193	0.151	4616	X-RAY DIFFRACTION	99
4.92-5.63	0.2118	194	0.1718	4562	X-RAY DIFFRACTION	99
5.64-7.09	0.2099	191	0.1947	4623	X-RAY DIFFRACTION	99
7.09-38.28	0.2004	184	0.1885	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	2.0825	0.9568	-4.9657	8.5383	1.9865	2.0627	-1.0848	0.7174	-2.6713	-2.1409	-0.768	0.3124	3.252	0.0884	1.797	1.0871	-0.0371	0.3548	0.9698	-0.0278	1.0586	12.3316	93.7758	83.4254
2	7.9123	0.3709	-5.1758	5.3161	1.8469	4.2149	-0.6914	0.9574	-1.1154	-0.5576	0.1051	-0.0048	0.4166	-0.4142	0.5837	0.3654	0.0306	-0.0435	0.3819	-0.0665	0.2985	23.7108	102.0203	69.5114
3	4.2931	0.7037	2.8709	4.1946	0.6973	4.0153	0.2627	0.7677	-0.6478	-0.3691	-0.172	-0.0948	0.4334	0.3068	-0.0711	0.292	0.0164	0.028	0.3117	-0.1301	0.3371	39.3792	108.2104	72.7986
4	7.7106	-6.1557	1.9918	8.5348	-7.0347	1.9943	1.513	0.3365	0.504	-2.7831	-0.3116	0.9629	2.3444	2.3058	-1.2601	0.8977	0.0173	-0.1288	0.5653	-0.1024	0.6228	32.1003	119.72	61.6921
5	4.6954	0.9349	0.7942	0.7261	0.5103	7.3801	-0.0277	-0.1427	-0.9359	0.1044	0.0393	-0.115	0.4409	0.4764	0.0191	0.2177	0.0492	0.0184	0.2061	-0.0085	0.3676	37.3756	105.9595	86.2662
6	5.8245	-3.396	5.7845	8.2335	-5.7868	6.8432	0.2043	0.4082	-0.2165	-0.0701	-0.1101	-0.1419	0.3117	0.1671	-0.0754	0.2559	-0.0315	0.0143	0.3372	-0.1411	0.291	48.1707	113.7534	81.2335
7	4.7168	-3.0602	3.2449	2.7411	-7.8092	9.5262	-0.4017	-0.0167	0.101	0.3658	-0.6383	-0.8255	-0.7765	0.5896	0.5528	0.3643	0.0298	-0.1175	0.2044	-0.0255	0.3558	40.4991	114.4442	87.6266
8	5.9295	-0.2257	-8.1651	5.0962	-2.0809	2.0875	0.4678	-0.533	0.06	0.6149	0.0906	-0.5143	-1.0711	1.362	-0.4975	0.265	-0.0585	-0.0714	0.3282	-0.0711	0.3336	46.6008	120.5279	87.8894
9	7.1871	4.3549	-2.2227	6.0374	-4.3261	9.7054	-0.19	-0.0337	-0.1781	0.0246	-0.0714	-0.5117	-0.1293	0.3318	0.2964	0.2192	0.0719	-0.0372	0.1826	-0.0828	0.2591	40.2336	122.6371	88.6271
10	6.3762	5.4313	-1.1278	8.7959	-1.0004	2.725	-0.087	-0.4424	-0.1028	0.2314	-0.0223	-0.0539	-0.0883	0.0186	0.088	0.1913	0.0645	-0.0213	0.2886	-0.0354	0.1784	29.1937	116.667	94.7848
11	9.3577	8.4885	8.0141	9.633	4.6381	2.113	-0.0707	0.2502	0.7317	0.368	0.0111	-0.138	-0.0908	0.3152	0.0907	0.3314	-0.0184	0.0214	0.2536	-0.0444	0.2806	31.169	129.0875	88.5242
12	6.215	0.3342	0.0286	2.264	0.8849	5.6311	-0.0269	-0.227	-0.0958	-0.0541	0.1616	0.5586	-0.0606	-0.497	-0.1824	0.2062	0.001	0.0155	0.2797	0.029	0.2286	16.3607	115.0961	91.3392
13	6.5662	-0.0201	1.1365	4.8014	2.2483	5.8092	0.2204	0.0615	-0.7133	-0.5019	-0.1512	0.4895	0.5089	0.0791	-0.0453	0.1421	-0.0148	0.0462	0.25	-0.0173	0.1613	22.6249	105.2488	84.5481
14	3.0228	0.8583	-0.0545	9.0375	0.7973	1.7065	-0.0226	0.6279	0.1114	-0.5474	-0.1415	0.4562	-0.0874	-0.2348	0.144	0.2197	0.0361	-0.0361	0.3534	-0.0136	0.1781	17.1147	117.6356	80.3457
15	6.735	-1.5463	2.5701	2.0504	-9.5786	9.8845	0.0237	0.4462	0.7251	1.0433	0.1418	0.6776	-1.1855	-0.2381	-0.0155	0.3698	-0.0311	0.038	0.3455	0.012	0.3977	25.4139	130.9705	78.3764
16	2.0138	-6.2649	5.2697	6.6047	-2.5881	7.6573	0.9648	2.0348	-0.2472	-1.907	-0.4966	-0.9491	0.3158	3.2702	-0.4648	1.0167	-0.1052	0.0883	1.1818	-0.0285	0.6879	44.5409	140.409	38.0069
17	8.7282	1.0189	-3.2928	3.7058	0.1039	3.509	-0.2812	0.3502	-0.5832	-0.1886	0.1408	0.2216	0.6933	-0.2567	0.143	0.4582	-0.0288	-0.0665	0.3999	0.0243	0.3224	23.1938	129.4276	52.2618
18	3.0086	4.9811	-5.6898	8.1714	-9.3895	1.9959	1.6442	1.4546	-0.4414	0.3621	1.6804	2.2473	1.3589	-1.5915	-3.2308	1.4754	0.1374	-0.1712	1.0038	0.3614	1.4386	21.795	122.5021	67.8985
19	9.5717	-0.8437	-1.536	7.1066	-1.1664	7.8199	0.1528	1.4153	-0.1082	-0.6485	-0.0445	0.5315	0.2261	0.0396	-0.1193	0.269	-0.0051	-0.0644	0.4405	0.0279	0.3207	19.71	143.4059	50.0744
20	2.0065	2.0035	-3.5412	2.009	-2.8368	7.4333	0.1403	1.3725	2.2616	-0.3802	1.4826	1.4046	-1.0478	0.3084	-1.6229	0.47	-0.0445	0.1454	0.8703	0.174	0.7463	10.1542	150.4305	44.382
21	6.8346	1.2966	0.2707	8.1558	-3.9648	8.3555	0.155	-0.0723	0.0006	0.1524	0.2117	0.8198	0.0754	-0.721	-0.3646	0.2098	0.0067	-0.0115	0.35	0.0155	0.3291	11.6598	143.0618	61.709
22	9.8463	1.0046	-3.3222	6.2188	-7.2049	2.7075	0.2549	-0.3281	0.269	0.6785	-0.0609	0.9928	-0.1545	-0.1964	-0.2015	0.5465	-0.0379	-0.023	0.4418	-0.0749	0.3386	17.2148	148.9167	65.3602
23	5.8458	-0.9755	-1.7127	2.6513	0.3632	2.994	0.2072	0.2281	0.7135	0.1523	-0.1035	-0.3097	-0.5476	0.0156	-0.1093	0.3499	-0.0083	0.0066	0.2535	0.0939	0.3586	28.1879	152.4769	60.0137
24	2.5034	0.6278	-8.6855	2.2797	-0.1428	9.4434	0.3764	-0.5779	0.6532	0.1291	-0.16	-0.4741	-0.9217	1.0308	-0.3146	0.3989	-0.0728	-0.068	0.5248	0.1624	0.7169	41.8493	152.1605	60.4644
25	3.081	-0.4302	-0.1297	8.0018	5.3718	4.6202	0.165	0.5952	-0.0283	-0.4259	0.0128	-0.1399	0.1165	0.3245	-0.0947	0.2132	0.0121	0.059	0.3863	0.1406	0.3396	34.3504	141.1045	48.695
26	6.9932	0.4148	-2.5578	0.9705	1.4236	5.0636	-0.1608	-0.6112	-0.411	0.0783	-0.0202	0.0423	0.423	0.3387	0.153	0.3323	-0.0337	-0.0573	0.3678	0.2107	0.4788	39.8086	139.7042	62.4217
27	8.8864	1.5169	-1.8184	7.146	-6.2541	5.4979	0.0909	-0.0992	0.4275	0.1766	0.0451	-0.2878	-0.22	0.0637	-0.1519	0.4756	-0.1446	-0.0193	0.5431	0.2417	0.4752	30.7956	137.1205	73.3559
28	7.0052	1.3535	2.6731	7.1554	0.9252	2.4647	-0.5425	0.4503	-0.3389	-2.6073	0.4679	0.2391	0.7827	-0.5362	0.0519	1.4392	-0.3321	-0.2193	1.1971	0.2744	0.8121	35.4509	73.1465	88.6288
29	1.6947	2.1678	0.6127	3.4572	0.0341	0.8518	0.3797	2.0465	-0.3581	-2.1797	-0.9639	-1.7447	0.7494	-0.1365	0.6739	1.0353	0.1944	0.5128	2.2478	0.6392	1.3553	56.2303	78.1299	92.9684
30	4.5857	-4.1465	4.1598	5.5359	-2.1734	5.1261	0.11	1.4329	0.5739	-1.3262	-0.6813	-0.6664	0.1634	0.5647	0.6572	0.7547	-0.0336	0.0683	1.1847	0.4363	0.8999	44.5169	75.1836	99.686
31	2.8055	0.658	1.2557	1.9952	-0.9794	3.5236	-0.3242	1.315	-0.0905	0.0156	0.578	-0.3773	1.5819	0.6	-0.2556	-0.2537	0.0011	-0.1252	2.0526	0.8607	1.5592	58.8884	76.2364	107.3269
32	4.6916	0.553	-3.8	-0.012	-0.4448	3.1017	-0.7225	0.8045	-0.0547	-1.3607	-0.5803	-1.3738	0.6496	0.4885	0.9536	0.1137	-1.1751	0.6138	2.0154	1.7265	1.1049	51.6163	89.3088	95.9563
33	0.2279	0.1626	-0.6015	1.1244	0.5241	2.8355	-0.4593	1.017	0.7248	0.4329	-0.6621	-0.7924	0.7966	0.6784	0.5568	0.3807	-0.1132	-0.3564	1.1379	0.6126	1.4777	50.9086	77.0104	112.5859
34	1.0804	1.2076	-0.574	1.58	-0.1582	0.4786	-0.3955	0.9744	1.2415	0.8596	-0.4233	-1.0206	-1.2421	0.808	0.742	0.7653	-0.2063	-0.3434	1.2741	0.7094	1.3977	51.2649	87.5275	110.261
35	5.7521	-3.9221	3.0133	3.1802	-0.7534	6.5852	-0.7857	0.1034	0.3859	0.6018	0.399	0.1565	-0.6628	-0.3397	0.3947	0.5344	-0.0458	-0.0468	0.8615	0.2808	0.5949	39.3885	78.9102	116.1715
36	6.7241	1.0084	1.3307	1.0309	2.3836	5.5231	-1.1167	-0.2233	0.6621	-0.0301	1.1665	0.7321	-1.2464	-0.9634	-0.0359	0.7905	0.0153	-0.2657	0.775	0.2626	0.9605	39.862	88.4484	120.2327
37	8.1691	1.54	0.7118	5.5274	-1.3976	3.7499	-0.5684	-0.0854	-0.3011	0.4208	1.1637	1.2727	-0.3377	-0.8665	-0.5837	0.4938	0.0318	0.013	0.98	0.4698	0.8508	27.8466	81.0651	111.5384
38	5.6452	0.2629	-0.172	2.2703	-1.5291	2.5938	0.0455	0.7852	0.4066	-0.6674	0.8424	0.8717	0.378	-0.7753	-0.8881	0.7351	-0.3552	-0.2258	1.2278	0.4436	1.0481	25.8206	75.5097	103.3967
39	4.08	1.4076	1.0013	4.3208	0.5858	4.7738	-1.0559	0.8318	1.061	-0.4387	0.7619	0.795	-0.7304	0.4276	0.3579	0.6097	-0.1726	-0.2125	1.4207	0.6061	1.0999	33.5878	88.8833	100.849
40	8.4355	-8.7384	-0.5671	9.3242	-0.403	8.6783	-0.2618	0.4047	-0.9701	-1.1984	0.5386	0.0772	-0.5358	0.1981	-0.2356	0.4548	-0.112	-0.0636	0.4532	-0.1611	0.6125	36.7341	88.5375	56.4327
41	6.2708	-4.9367	-0.386	2.0209	8.05	9.6867	-0.3078	0.0299	-0.4382	-0.235	0.6535	0.7924	0.4466	0.2175	-0.3604	0.3895	-0.1128	0.0822	0.5351	-0.1457	0.4361	34.0396	85.0739	58.0112
42	1.474	0.458	1.6276	9.9523	8.8883	9.7706	-0.1097	0.0997	-0.5058	-0.4334	0.7732	-1.0588	-0.3717	0.5044	-0.7068	0.2521	-0.0651	0.0111	0.45	-0.1763	0.5361	33.426	86.1447	61.871
43	7.0887	6.2907	-7.1461	2.0312	-0.6922	2.0615	-0.3311	-0.5541	-0.8065	-1.0309	-0.2614	-0.583	0.8958	0.8006	0.4486	0.3644	0.0523	0.0442	0.3521	-0.1339	0.5776	31.2104	94.1384	73.4539
44	0.9403	2.6817	1.947	7.2813	7.0998	8.0831	-0.2152	-0.2067	-0.525	0.5124	-0.0773	1.1178	1.3107	-1.1406	0.1495	0.5114	-0.1188	0.0496	0.4579	-0.2312	0.7606	19.4402	83.9078	66.3355
45	2.0246	5.4772	3.0896	8.1718	0.3745	7.5043	-0.3802	0.7649	0.0148	-0.5952	-0.3702	1.6254	-1.6583	-0.9633	0.6264	0.6825	0.1281	-0.0233	0.6118	-0.1881	0.5048	20.8853	88.4032	53.009
46	3.7251	4.371	2.3279	9.8707	9.4199	2.5569	-0.4555	-0.1664	-0.0353	-0.9325	-0.6113	0.9557	-0.7457	-0.6287	1.2131	0.3713	-0.0364	-0.015	0.3627	-0.0554	0.3281	24.3676	95.7808	71.5721
47	2.0548	9.1249	6.2389	9.5608	3.0271	9.4395	-0.1789	0.6533	-0.7459	-1.1726	-1.208	1.7071	-1.1504	-1.8081	1.2968	0.5445	0.0582	-0.0265	0.6204	-0.3504	0.7001	24.1509	88.7519	56.8298
48	6.4989	2.5072	5.35	7.9612	8.1604	2.0166	0.2203	-0.4532	-2.3158	0.6613	-0.4133	0.0131	2.3519	-0.6332	0.1252	0.495	-0.0671	0.0896	0.4442	-0.1082	0.9971	24.1413	77.8117	65.2339
49	7.6756	-3.918	6.0996	1.9854	-3.1276	4.7928	0.3695	-1.5735	-1.5578	1.2299	0.3164	-0.0816	0.2689	-0.5608	-0.5908	0.6508	-0.1263	-0.1982	0.2303	-0.2993	0.6469	28.0489	83.639	74.7446
50	1.9934	8.5577	-0.2514	8.472	-6.6424	2.0015	0.0688	0.5564	-0.698	-0.0914	0.0256	-2.2294	2.4385	1.0837	-0.1003	0.602	0.0901	-0.002	0.4784	-0.2357	0.864	36.4933	83.0106	68.9674
51	3.0579	2.9433	2.2946	3.2635	2.2231	1.7597	-0.3514	0.6169	-0.0856	-0.9073	0.2297	0.0251	-0.0994	0.2202	0.105	0.5477	0.0517	0.0288	0.4834	-0.2098	0.4534	30.422	84.4071	52.7076
52	8.216	9.2974	7.5326	2.0536	7.8827	7.7776	0.7098	-0.6269	0.1741	-0.1759	-0.2984	-0.443	-0.2326	0.8876	-0.4156	0.5912	-0.1266	0.1558	0.5822	-0.1428	0.4612	42.4541	97.4561	58.2925
53	9.3853	5.602	6.1828	8.7865	8.7427	8.6993	-0.3931	0.1031	0.7933	-0.1781	-0.9594	1.3074	0.8327	-0.9508	1.2612	0.5217	-0.0854	0.0642	0.7164	-0.2079	0.7334	17.2733	109.7954	32.2332
54	2.9161	-0.7835	1.511	9.7023	3.2525	6.6071	-0.239	0.6989	-0.3696	1.0618	-0.1175	0.2915	0.4837	-0.1883	0.3959	0.6011	-0.1685	0.041	0.6005	-0.1204	0.6901	23.3651	112.376	37.4482
55	4.4232	-4.408	-5.2297	5.083	4.8466	2.1113	-0.2661	0.7206	-0.5936	0.554	-0.6249	1.0059	1.0121	-0.1018	0.9174	0.5339	0.0369	0.0132	0.6168	-0.13	0.4565	23.8298	115.0002	33.7836
56	3.057	4.3014	5.0348	7.8702	7.3377	8.677	-0.0779	-1.0107	0.1441	0.2159	0.7485	-0.6601	0.1823	0.7377	-0.631	0.4846	0.0562	0.0369	0.5761	0.05	0.3152	32.1825	124.1746	35.5065
57	6.4019	-5.7661	-9.0445	2.0318	6.5428	2.0358	-0.7925	-1.3635	-0.439	2.0108	0.6694	-0.7888	-0.0471	1.6531	0.0611	1.0213	0.2257	-0.1603	0.8106	-0.1624	0.6471	36.4104	108.5794	37.1774
58	9.5911	-6.7512	-8.3071	9.7605	8.3738	8.0444	0.3273	0.3282	0.0771	0.011	0.1385	-0.3563	0.2331	-0.1328	-0.4867	0.2999	0.0165	-0.0473	0.3999	0.0403	0.4046	32.3138	128.6648	43.2291
59	5.9165	-2.552	2.5798	5.7329	-7.413	9.6659	-0.6025	0.0016	-1.183	-0.0575	0.8682	-2.0052	-0.3171	1.1147	-0.2444	0.6852	0.1306	0.0159	0.6895	-0.2275	0.6915	32.0196	111.7864	39.4146
60	2.3036	-9.4167	3.7844	9.7134	-1.7362	7.923	0.7072	1.535	-0.531	-1.5267	-1.4793	-0.0034	-0.2665	-0.2286	0.6444	0.5307	-0.141	0.0778	0.7822	-0.1088	0.6402	31.0672	121.6842	28.0079
61	2.0048	5.0691	-3.3252	1.9922	2.0046	2.0055	0.165	2.4273	1.2567	-0.6047	0.7046	1.3689	1.1136	-0.3126	-0.9022	0.4315	0.053	-0.0544	1.025	-0.0776	0.6703	20.6379	121.3902	30.2229
62	3.1359	-1.5709	-2.0413	3.3828	3.7222	4.1298	0.43	0.5465	-0.4434	-0.469	-0.1034	-0.2143	-0.2335	-0.5444	-0.2655	0.7611	0.0409	0.0004	0.7786	-0.3131	0.6154	29.3863	112.4753	29.0654
63	7.77	4.7274	-5.2583	6.3086	0.5767	2.07	0.2241	-0.1705	-1.0275	-0.1088	0.1301	-0.4689	1.6958	-0.3057	-0.389	1.0261	0.1346	0.0209	0.6279	-0.0575	0.7985	22.6009	103.5198	38.6033
64	7.2384	1.2798	-1.1149	2.0259	1.2915	8.1201	0.6825	-0.6328	-0.7741	0.6569	-1.3365	1.9754	1.5586	-0.651	0.7249	1.1705	-0.2038	0.247	0.636	-0.1013	0.8379	15.1897	114.2805	45.8778
65	0.3251	-0.0615	-1.7779	0.0002	0.2869	9.6641	-0.3979	-0.2287	0.2538	-1.9448	-1.5709	-0.5799	1.5155	-1.3916	1.6428	0.8826	-0.4087	-0.071	1.3039	-0.0322	0.9347	36.0638	68.8244	96.34

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 F and resid 105:107)

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