PDB-4zgs: Identification of the pyruvate reductase of Chlamydomonas reinhardtii

ID or keywords:

Entry

Database: PDB / ID: 4zgs

Title

Identification of the pyruvate reductase of Chlamydomonas reinhardtii

Components

Putative D-lactate dehydrogenase

Keywords

OXIDOREDUCTASE /

pyruvate dehydrogenase /

fermentation /

green alga / biohydrogen

Function / homology

Function and homology information

oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / NAD binding
Similarity search - Function

Biological species

Chlamydomonas reinhardtii (plant)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.461 Å

Authors

Burgess, S.J. / Hussein, T. / Yeoman, J.A. / Iamshanova, O. / Boehm, M. / Bundy, J. / Bialek, W. / Murray, J.W. / Nixon, P.J.

Citation

Journal: Plant Cell.Physiol. / Year: 2016
Title: Identification of the Elusive Pyruvate Reductase of Chlamydomonas reinhardtii Chloroplasts.
Authors: Burgess, S.J. / Taha, H. / Yeoman, J.A. / Iamshanova, O. / Chan, K.X. / Boehm, M. / Behrends, V. / Bundy, J.G. / Bialek, W. / Murray, J.W. / Nixon, P.J.

History

Deposition	Apr 23, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Dec 2, 2015	Provider: repository / Type: Initial release
Revision 1.1	Feb 3, 2016	Group: Database references
Revision 1.2	Apr 11, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_wavelength_list
Revision 1.3	Sep 19, 2018	Group: Data collection / Category: diffrn_radiation_wavelength / diffrn_source Item: _diffrn_radiation_wavelength.wavelength / _diffrn_source.pdbx_wavelength / _diffrn_source.pdbx_wavelength_list
Revision 1.4	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4zgs.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb4zgs.ent.gz	927.1 KB	Display	PDB format
PDBx/mmJSON format	4zgs.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/zg/4zgs ftp://data.pdbj.org/pub/pdb/validation_reports/zg/4zgs	HTTPS FTP

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Related structure data

Related structure data	2dldS S: Starting model for refinement
Similar structure data	4mzr-d 3ts8-d 4prk-1 3q05-d 2yq5-d 4prl-1 2yq4-d 5irf-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Deposited unit

A: Putative D-lactate dehydrogenase

B: Putative D-lactate dehydrogenase

C: Putative D-lactate dehydrogenase

D: Putative D-lactate dehydrogenase

E: Putative D-lactate dehydrogenase

F: Putative D-lactate dehydrogenase

G: Putative D-lactate dehydrogenase

H: Putative D-lactate dehydrogenase

hetero molecules

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

1

A: Putative D-lactate dehydrogenase

B: Putative D-lactate dehydrogenase

C: Putative D-lactate dehydrogenase

D: Putative D-lactate dehydrogenase

hetero molecules

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

2

E: Putative D-lactate dehydrogenase

F: Putative D-lactate dehydrogenase

G: Putative D-lactate dehydrogenase

H: Putative D-lactate dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	83.760, 110.920, 193.160
Angle α, β, γ (deg.)	90.00, 90.11, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Putative D-lactate dehydrogenase / / Pyruvate reductase Mass: 42081.312 Da / Num. of mol.: 8 / Fragment: UNP residues 45-421 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Chlamydomonas reinhardtii (plant) / Gene: Cre07.g324550 / Organelle: chloroplast / Plasmid: pET28b / Production host: Escherichia coli KRX (bacteria) / References: UniProt: B0LUZ5
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Formula: C₂₁H₂₇N₇O₁₄P₂ / References: D-lactate dehydrogenase / Comment: NAD*YM
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 218 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.63 Å³/Da / Density % sol: 53.23 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 1:1 10mg/ml protein with 0.2M sodium malonate pH 6.0 20% w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.9795 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 1, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.46→66.84 Å / Num. all: 126464 / Num. obs: 126464 / % possible obs: 98.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.6 % / R_merge(I) obs: 0.071 / Net I/av σ(I): 8.4 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2.46→2.52 Å / Redundancy: 2.6 % / R_merge(I) obs: 0.367 / Mean I/σ(I) obs: 1.8 / % possible all: 99.2

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2DLD

2dld

Resolution: 2.461→66.84 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.76 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2541	6334	5.01 %
R_work	0.2023	-	-
obs	0.205	126315	98.52 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.461→66.84 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21433	0	44	218	21695

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	21900
X-RAY DIFFRACTION	f_angle_d	1.521	29793
X-RAY DIFFRACTION	f_dihedral_angle_d	12.445	7920
X-RAY DIFFRACTION	f_chiral_restr	0.068	3499
X-RAY DIFFRACTION	f_plane_restr	0.008	3779

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 (%)
2.4608-2.4888	0.3967	206	0.3533	3971	X-RAY DIFFRACTION	99
2.4888-2.5181	0.4117	216	0.3168	4008	X-RAY DIFFRACTION	99
2.5181-2.5488	0.3516	193	0.2908	4010	X-RAY DIFFRACTION	99
2.5488-2.581	0.3464	197	0.2859	4046	X-RAY DIFFRACTION	99
2.581-2.615	0.3613	210	0.2767	3966	X-RAY DIFFRACTION	98
2.615-2.6508	0.3287	198	0.2813	3966	X-RAY DIFFRACTION	98
2.6508-2.6887	0.3795	211	0.2827	3998	X-RAY DIFFRACTION	99
2.6887-2.7288	0.3415	217	0.2641	3987	X-RAY DIFFRACTION	99
2.7288-2.7715	0.3213	214	0.2561	4021	X-RAY DIFFRACTION	99
2.7715-2.8169	0.3014	208	0.2497	3963	X-RAY DIFFRACTION	99
2.8169-2.8655	0.2958	201	0.2251	4024	X-RAY DIFFRACTION	99
2.8655-2.9176	0.278	239	0.2287	3985	X-RAY DIFFRACTION	99
2.9176-2.9737	0.3281	225	0.24	4024	X-RAY DIFFRACTION	99
2.9737-3.0344	0.3019	209	0.2462	3942	X-RAY DIFFRACTION	99
3.0344-3.1004	0.2877	200	0.2419	4078	X-RAY DIFFRACTION	99
3.1004-3.1725	0.3198	202	0.2627	3992	X-RAY DIFFRACTION	99
3.1725-3.2518	0.3066	251	0.2522	3972	X-RAY DIFFRACTION	98
3.2518-3.3397	0.3213	203	0.2285	3983	X-RAY DIFFRACTION	99
3.3397-3.438	0.2749	197	0.2196	4022	X-RAY DIFFRACTION	99
3.438-3.549	0.2864	215	0.2038	3986	X-RAY DIFFRACTION	98
3.549-3.6758	0.2067	203	0.1777	4016	X-RAY DIFFRACTION	99
3.6758-3.823	0.217	227	0.1772	4041	X-RAY DIFFRACTION	99
3.823-3.9969	0.205	227	0.1665	3969	X-RAY DIFFRACTION	99
3.9969-4.2076	0.2046	232	0.162	4001	X-RAY DIFFRACTION	99
4.2076-4.4712	0.2032	194	0.1573	4045	X-RAY DIFFRACTION	99
4.4712-4.8163	0.1922	194	0.1452	3982	X-RAY DIFFRACTION	98
4.8163-5.3009	0.1974	215	0.1664	4000	X-RAY DIFFRACTION	98
5.3009-6.0675	0.2505	206	0.1852	4011	X-RAY DIFFRACTION	98
6.0675-7.6426	0.255	222	0.1885	4012	X-RAY DIFFRACTION	97
7.6426-66.8673	0.1894	202	0.1599	3960	X-RAY DIFFRACTION	94

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	0.0574	0.0539	0.0446	0.0789	-0.0123	0.1297	0.5746	0.0266	-0.2519	-0.1721	0.2744	0.1748	0.077	-0.0769	-0.6419	1.4062	-0.1168	-0.1191	2.022	-0.4394	2.6293	38.7939	15.3705	49.4961
2	0.0052	-0.0183	0.0069	0.1487	-0.0557	0.0223	0.2678	-0.1458	-0.3808	0.15	-0.1986	0.026	0.1898	-0.3557	-0.0338	1.5761	-0.0096	-0.1838	2.7738	-0.3681	2.2091	42.9636	-15.6119	21.3915
3	0.0507	-0.0117	0.0065	0.0047	0.0004	0.0031	0.4566	0.1809	0.0882	0.3399	-0.1795	-0.4754	-0.2948	0.1409	-0.3196	1.9372	0.0414	0.3784	3.1112	-0.3514	2.9003	-14.4965	8.292	21.2149
4	0.1852	0.8183	0.0812	3.8087	0.3187	0.2863	0.0347	0.0277	-0.1163	0.3073	-0.0126	-0.0697	-0.0363	0.4128	-0.0635	1.0094	-0.0556	-0.342	2.5268	-0.5266	2.4844	-10.3612	-22.2413	49.531
5	0.0114	-0.0125	0.0114	0.0121	-0.0097	0.0209	0.2105	-0.2562	-0.2374	-0.2652	0.1557	0.5649	-0.0216	-0.6366	-0.1821	1.1495	-0.4981	0.1247	2.4511	-0.7424	2.4213	51.7753	70.2428	74.9695
6	0.0195	0.0055	-0.0081	0.1184	0.1152	0.1198	0.7653	-0.0577	-0.1291	0.1212	-0.0638	0.0556	-0.0654	-0.2326	-0.4113	0.8043	-0.2112	0.1685	3.0966	-0.0452	2.7237	56.3181	38.8791	47.3389
7	3.8788	-2.8403	-0.0007	3.8902	-1.2702	0.891	1.1105	0.055	0.3466	0.5795	0.0866	-0.5522	0.3169	0.6356	-0.7424	0.6978	-0.0661	-0.3662	2.0488	0.0928	1.7586	-1.4005	61.9878	46.9514
8	1.3399	2.8044	1.1124	5.8701	2.3326	0.9215	-0.0937	-0.101	0.0174	0.0699	-0.17	0.2847	0.0476	0.1191	0.1217	1.4457	-0.2951	0.0255	2.472	0.1777	2.2072	2.7453	31.8194	75.7089
9	2.9592	0.2032	2.0767	2.7743	0.3903	6.9754	0.0244	-0.6901	-0.3643	0.5887	0.1702	-0.4357	0.2174	0.0876	-0.0961	0.4457	0.022	-0.076	0.7936	0.0322	0.3727	30.6681	-4.6158	69.688
10	8.4327	1.7522	-2.1058	7.4488	2.0928	1.9211	-0.0388	-0.8469	0.3407	0.246	-0.1632	0.4524	-0.0581	-0.5959	0.1697	0.4963	0.0432	0.0235	0.8565	0.009	0.4285	20.386	3.6167	69.1739
11	6.4811	-3.3159	-2.6825	4.5342	0.5725	3.4477	0.3204	0.0491	1.1252	0.9303	-0.5754	0.7183	0.0331	-1.1285	0.3936	0.6511	0.014	0.075	1.1107	-0.372	0.7131	22.9683	11.5484	73.5837
12	7.1593	-2.1138	-0.4729	2.0641	-3.0382	8.453	-0.3001	-0.4225	2.6169	0.1932	-0.6019	0.8006	-0.63	-0.4973	0.7805	0.6798	-0.0153	-0.0898	0.6882	-0.2599	1.1796	27.3917	15.6767	67.4179
13	5.2423	-0.8119	-3.2877	4.2583	-0.9517	9.1185	-0.8355	-0.1125	0.4372	0.0968	-0.1715	-0.0322	-0.3857	-0.9296	0.8391	0.5969	-0.0252	-0.0832	0.5878	-0.1562	0.4863	35.1209	9.834	64.5481
14	5.3133	1.6822	0.6271	2.5275	1.338	3.1416	0.2588	0.2903	0.4496	-0.0696	-0.0239	0.0356	-0.1145	0.1927	-0.1927	0.2721	0.0637	0.0625	0.3024	0.0042	0.2985	34.8261	3.1365	33.3287
15	3.5387	0.1945	-0.5908	1.9862	0.098	1.5872	0.3175	-0.1929	1.5466	0.0648	0.0808	-0.1459	-0.331	0.2203	-0.2657	0.412	-0.0589	0.1541	0.356	-0.1302	0.7819	35.0773	18.7984	37.1463
16	3.8051	-0.1407	-0.413	3.2735	-2.8677	2.9432	0.2064	-0.3301	0.6406	0.241	0.0041	0.0265	-0.2464	0.2347	-0.1999	0.3573	0.0466	0.0501	0.5721	-0.1921	0.3833	13.4749	10.4576	45.8471
17	3.8319	-2.0965	4.9553	3.4198	-3.4881	8.542	0.3734	-0.9093	0.1326	0.2068	-0.2184	0.0217	0.0487	0.1034	-0.2129	0.2808	0.0295	0.0796	0.4935	0.0016	0.3919	29.5297	2.4956	46.1364
18	0.5498	1.3849	0.9647	4.6089	-0.0015	6.5203	-0.0241	-1.0361	0.7002	0.662	0.0867	-0.5569	-0.0853	0.8382	-0.0488	0.5001	-0.0563	-0.0676	1.0414	-0.2343	0.3957	38.6061	5.7221	70.0822
19	1.2585	0.7736	0.1717	1.7881	1.5869	1.6902	0.1317	-0.3082	-0.0121	0.4278	-0.2908	0.2133	0.3709	-0.4821	-0.2081	1.8785	0.3577	-0.0426	1.9669	-0.1701	-0.2376	32.6039	-0.7475	-6.1414
20	2.1532	-2.1293	-0.2918	2.5915	-1.0658	3.6268	-0.4145	1.4279	-0.1663	-1.2597	0.1076	0.3283	-0.1669	-1.7195	0.3813	1.1207	-0.082	-0.0534	1.7776	-0.1159	0.4903	24.5143	-2.4662	4.5173
21	0.9195	0.386	1.5444	0.6272	1.0351	2.8141	-0.2674	0.5813	-0.8131	-0.0768	-0.4552	0.5207	1.2568	-1.8546	0.2944	1.6226	-0.7736	-0.0489	2.4451	-0.505	-0.2182	25.9726	-13.2768	-0.3622
22	6.1642	-0.147	0.4866	0.7318	0.0589	0.0419	-1.3428	0.3416	-1.1186	0.5722	-1.4549	0.5599	1.3182	-1.3991	2.3172	2.0972	-0.5484	0.2039	1.5387	-0.339	0.793	32.6556	-20.2666	3.23
23	3.0248	-1.2048	0.2981	2.7412	-0.2278	3.016	-0.3061	0.391	-0.7243	-0.5879	0.2196	-0.2503	0.8745	-0.108	-0.0712	1.5765	0.1434	0.1476	1.1365	-0.742	0.6607	38.148	-11.5545	6.5596
24	6.7723	-1.2941	-3.4344	1.4223	1.9942	5.2566	0.3937	-0.0466	-0.1554	-0.0709	-0.2054	0.0481	-0.0883	-0.2008	-0.1427	0.271	-0.0041	-0.0203	0.2573	-0.0074	0.265	28.5176	-2.3348	38.8061
25	2.679	1.6895	1.8432	4.5211	-1.2674	3.3975	0.2593	0.2118	-0.6191	-0.1176	-0.1226	-0.2425	0.1385	0.2353	-0.1713	0.2065	0.0591	-0.0411	0.4938	-0.0764	0.4536	47.2478	-9.7552	33.7017
26	4.5372	0.7553	-1.0251	1.1647	-0.4983	1.8535	0.003	0.3061	-0.9446	-0.0212	0.0105	-0.3618	0.2899	0.2497	0.0447	0.3005	0.0807	-0.0336	0.3991	-0.1117	0.5513	39.4306	-19.6218	33.7914
27	3.0564	2.4381	0.2986	2.6307	-0.7844	1.4939	0.0014	1.1994	-0.5158	-0.2894	0.1782	-0.1259	0.1679	-0.3817	-0.1218	0.368	0.0598	0.0562	0.7734	-0.2036	0.4853	19.5292	-15.5365	25.7216
28	1.0961	-0.1875	-2.3859	1.2991	0.968	5.5354	0.3124	0.9361	0.1924	-0.4475	0.6068	-0.6487	-0.0338	0.985	-0.6802	0.587	0.118	0.0704	1.5466	-0.1838	0.4154	39.2465	-3.3395	5.0573
29	0.5085	0.3727	-0.1926	1.2179	-0.3635	0.1259	-0.205	0.8518	0.1707	-0.2901	-0.0928	-0.8978	1.6437	-0.427	0.3021	0.9156	-0.0759	-0.0881	1.2755	0.0059	0.5604	57.5112	49.1935	103.1556
30	0.8061	1.4306	-0.5483	3.6367	0.988	3.8842	0.2527	-1.3028	0.4716	0.7627	-0.319	0.2536	-0.424	-1.4045	0.0809	0.7152	0.0304	-0.0268	1.6218	-0.1573	0.5099	37.9574	54.1409	95.0479
31	2.4512	-0.0367	-2.2345	0.0073	0.0879	2.528	0.342	-0.3146	1.6004	0.611	1.1183	-0.3614	-0.0422	0.7008	-1.1584	1.1989	0.3766	-0.1427	1.5199	-0.7029	1.3426	33.766	68.5161	91.2194
32	1.5307	-0.2735	-1.4245	3.7328	-2.3845	3.1998	0.2451	-0.5784	0.859	0.3418	-0.8782	0.211	0.3552	-0.3358	0.2795	0.914	0.0318	0.0778	1.4844	-0.4513	0.6083	39.3062	64.7024	96.717
33	5.1915	0.3646	0.1115	4.2087	-0.9462	6.7606	1.0833	0.1104	1.1238	-1.2517	-0.2104	1.3069	-1.1259	-0.1396	-0.6523	1.7818	0.3878	-0.1915	1.1149	-0.3879	1.1301	39.6452	73.6047	95.2608
34	5.4129	0.8892	-1.6948	5.0972	-2.6422	1.6651	-0.4817	-0.7754	1.019	0.52	-0.2659	0.0495	-1.3096	-1.656	0.5489	0.9238	0.118	-0.2083	1.0651	-0.2636	0.6392	48.3204	64.7905	90.1364
35	5.0697	2.1355	1.8564	3.2799	3.133	5.5134	0.1444	0.0693	0.3929	0.0654	-0.0711	0.0815	0.0303	-0.0783	-0.1167	0.2698	0.0507	0.0215	0.3833	-0.012	0.3354	41.7772	53.5724	57.5079
36	2.9559	-0.3228	0.6239	2.1351	-0.496	1.825	0.0226	-0.5268	1.2636	-0.0165	0.087	-0.1631	-0.227	0.2005	-0.0657	0.3217	-0.039	0.0677	0.4199	-0.1886	0.7241	50.3193	70.9145	62.5284
37	5.8085	-2.4113	-1.0983	2.2724	-0.5508	0.9371	0.0192	-0.9968	0.8546	0.2212	0.089	-0.0535	-0.1242	-0.11	-0.1392	0.3444	-0.0029	0.0047	0.5867	-0.2091	0.5169	29.2314	63.9372	70.614
38	0.6656	-0.5634	1.5421	1.2776	0.2624	7.4031	0.3875	-0.6563	0.2985	0.5023	-0.0451	-0.6826	-0.9271	0.8827	-0.2416	0.7667	-0.2747	-0.0655	1.3068	-0.2095	0.478	51.4009	57.3843	91.8021
39	2.5613	3.5396	-1.6857	9.0155	-4.8927	2.7023	0.2224	-0.0475	0.5421	-0.2293	-0.2647	-0.6548	-2.1162	1.5388	0.1551	1.7928	-0.6237	0.0468	1.3091	0.255	0.3743	54.5984	59.476	17.4333
40	1.2046	-0.6213	-2.6919	1.1753	1.8931	6.3046	-0.029	1.1861	0.6104	-1.0933	-0.1811	0.1937	-0.2571	-0.2862	0.1846	0.793	0.0428	-0.0423	1.311	0.1107	0.4364	39.1876	53.7292	29.1442
41	2.3554	-0.7344	1.4364	0.3904	0.0099	2.0965	0.4474	0.7037	-0.8477	-0.1612	-0.2876	0.4112	1.5575	-1.128	-0.028	1.3301	-0.4693	-0.0536	1.5484	-0.1529	0.5825	38.1649	40.6746	24.8804
42	5.6514	0.6606	-0.6982	1.5861	1.4105	1.5594	-0.8432	0.8188	-1.4598	-0.6295	0.0354	-0.4813	1.437	0.0264	0.5677	1.7484	0.0657	0.114	0.8791	-0.1906	0.6086	47.4022	37.454	29.0347
43	6.8577	-0.8789	-2.4779	2.4152	1.6607	4.9583	0.2794	-0.0685	-0.1179	-0.0108	-0.1793	0.1579	-0.2092	-0.2978	-0.0921	0.2352	-0.0052	-0.0285	0.3844	-0.0328	0.3016	42.2603	51.7807	63.3746
44	3.6975	1.7061	2.0124	4.678	-1.3701	5.2061	-0.0516	-0.0994	-0.3559	0.239	-0.1205	-0.4655	0.0702	0.468	0.0767	0.2259	-0.0178	-0.0269	0.4858	-0.0543	0.39	60.3663	44.6159	59.6985
45	4.6749	0.7833	-0.6334	1.6108	-0.6225	1.2431	-0.1783	0.0649	-1.2611	0.0145	0.1105	-0.3741	0.2812	0.2075	0.0478	0.3022	0.0582	0.0035	0.3643	-0.1072	0.5636	52.1829	34.6832	59.6194
46	1.6338	2.6956	-1.352	4.9915	-2.6683	4.7332	-0.1303	0.7925	-0.6395	-0.4983	0.1747	-0.3338	0.121	0.4549	0.0145	0.4018	-0.0153	-0.0087	0.7853	-0.2235	0.672	28.7392	37.3561	48.304
47	1.5276	1.1502	-1.0211	2.7916	-1.8811	4.9714	-0.2047	0.8383	-0.1018	-0.2484	0.2008	-0.2043	0.0146	-0.0134	0.1906	0.2733	0.0634	-0.0287	0.7552	-0.0951	0.3838	45.6153	48	42.7993
48	2.8972	-0.3663	-2.8619	1.0646	1.3915	3.8787	-0.2044	0.0743	-0.1754	0.1126	0.1307	0.0764	0.4195	0.1854	0.3399	1.3299	0.7747	0.1781	1.7479	-0.482	0.7191	57.3815	44.2262	26.2404
49	0.1921	-0.5781	0.3746	1.7619	-1.1912	0.8091	0.0769	-0.0872	-0.2291	0.0425	0.1769	0.3988	1.8047	0.7361	0.0442	2.1201	-0.3114	0.2836	1.6384	-0.1015	0.3482	-7.0335	-9.6351	-7.4606
50	0.7103	-1.0689	0.6581	2.6755	0.2765	2.119	0.0101	2.533	-0.3028	-1.4325	0.0765	-0.4863	0.4263	1.0013	-0.0234	0.9841	0.1148	0.029	1.979	-0.097	0.6588	2.9157	-7.7684	4.9808
51	7.409	-1.9577	1.1716	1.1524	0.8674	2.3804	0.3221	-0.0239	1.1665	-0.0093	-0.0475	-0.4973	-1.2931	1.0546	-0.2604	1.5309	-1.413	-0.0781	2.5237	-0.1324	0.7474	9.873	5.905	-0.8735
52	1.505	-0.4796	-0.6747	2.2428	0.7488	7.4541	0.0648	-0.041	0.3235	0.4668	-0.3438	0.1181	-0.3043	0.5115	-0.2164	1.2827	-0.6697	0.0318	2.6803	0.0675	0.1978	2.0568	1.4127	1.2663
53	0.7068	-0.9995	0.2602	1.4119	-0.3678	0.0917	0.7071	0.3047	0.7277	-1.4087	0.153	-1.403	-0.1703	0.1389	-0.3824	1.946	-1.0267	0.3352	2.0073	0.1532	1.261	1.9707	9.0572	-3.3489
54	5.1532	1.1893	0.5169	1.3692	1.0764	1.6374	-1.451	0.3289	1.4248	-0.4675	0.5882	0.1414	-1.5935	0.5381	0.8918	1.5446	-0.1057	-0.1558	1.6003	0.243	0.7578	-6.1317	8.0059	4.2099
55	3.106	0.7431	0.5586	0.7567	-0.2599	1.0344	0.1066	0.2612	0.4479	-0.0224	0.0104	0.1625	-0.1161	-0.0286	-0.0967	0.3034	0.0471	0.0588	0.508	0.0037	0.3835	-9.6938	5.9632	34.8052
56	3.2753	3.1473	3.1782	3.3866	4.0114	8.7616	-0.3762	1.3506	0.704	-0.216	0.4501	0.1788	-0.1799	0.2009	-0.2692	0.4567	0.0196	0.0422	0.9215	0.1037	0.6304	12.65	9.7461	21.7498
57	2.7579	1.3892	2.1852	3.0084	3.2526	7.0721	-0.0845	0.8397	0.0477	-0.1809	-0.0292	0.198	0.1641	0.3292	0.1005	0.3235	0.1113	0.0599	0.7548	-0.0074	0.3626	-1.1836	-0.0058	23.217
58	3.4461	-0.9214	-0.3418	2.8473	-2.5276	9.8097	0.0267	-0.4649	-0.4026	0.1426	0.8791	0.5609	-1.2232	-0.6883	-0.3487	0.8533	0.1067	-0.2702	2.0772	0.2502	0.5107	-13.5204	-1.1343	-2.226
59	5.7024	6.1107	1.9957	6.7019	2.2005	0.8414	-0.2564	1.2743	-0.6167	-0.6461	0.5476	-0.4046	-0.2607	0.81	-0.2917	1.2564	-0.0887	0.2567	1.8096	-0.0716	1.3704	-17.7617	-1.3581	75.2291
60	0.5068	0.4784	-1.8053	1.4871	-0.7428	7.6022	0.402	-1.724	-0.061	0.6507	-0.2744	-0.0289	-0.5627	1.3083	-0.1092	0.648	-0.1164	0.0644	1.216	-0.0332	0.4422	1.55	-3.0914	68.2673
61	6.8445	0.9046	1.7452	4.5204	-0.1664	4.4263	0.4828	-1.4107	-1.7668	0.325	-0.4133	-0.7913	0.0413	0.6167	0.1668	0.673	0.0926	-0.0477	1.2531	0.2505	0.7892	5.3256	-16.9948	69.7113
62	7.9495	1.4713	-0.0714	4.8267	1.271	3.1415	-0.441	-1.3973	-0.9878	0.7297	0.037	-0.6893	0.3449	0.6877	0.253	0.9445	-0.1398	-0.0894	1.1752	0.2432	0.5284	-4.3733	-18.6477	67.6246
63	4.1331	1.8495	-1.5515	2.6988	-1.0598	2.5358	0.1103	0.5227	-0.4153	-0.2401	-0.0454	-0.1207	0.0442	0.0959	-0.0784	0.2432	0.0589	-0.0483	0.4125	-0.0732	0.33	-6.1496	-9.948	33.4765
64	4.2957	-1.0992	-0.534	3.6249	-0.4126	3.2702	0.0756	0.3443	-1.1118	0.0132	-0.0717	0.232	0.3214	-0.1477	-0.0755	0.338	-0.0327	-0.0751	0.5218	-0.0185	0.6306	-11.8893	-27.0148	39.2823
65	3.532	-1.132	-1.2504	4.0078	1.054	6.0834	0.0025	0.3314	-0.6928	-0.1754	0.1186	0.1035	0.1932	-0.1831	-0.1683	0.2492	0.0197	-0.0167	0.4266	-0.0997	0.5817	0.9529	-23.6487	35.593
66	5.3372	4.3266	2.5376	3.7004	0.9769	7.4055	-0.1218	-0.3994	-1.6616	0.5199	-0.0335	0.7627	-0.2646	-0.6757	0.0617	0.6694	0.15	-0.1908	0.8799	0.1442	1.0091	8.5299	-21.4242	49.5676
67	6.0237	-0.2644	1.6836	1.8552	0.6386	0.7142	0.0936	-0.794	-0.5853	0.1003	0.0526	-0.1988	-0.0464	0.0279	-0.153	0.3026	-0.0243	-0.029	0.475	-0.0162	0.3473	12.9223	-15.4073	44.5304
68	3.7601	-0.5235	-3.1123	4.1198	0.12	5.555	0.2878	-0.7033	-0.1449	0.7795	0.1416	0.8742	0.1634	-1.128	-0.4343	0.4717	-0.1509	0.0682	0.9506	0.0198	0.422	-9.686	-9.2311	66.0116
69	0.6729	-0.9572	-0.8059	1.5325	0.2379	4.4381	-0.336	1.4719	-0.1599	-1.2768	0.3401	-0.368	0.1027	1.8831	0.1613	1.1232	-0.1029	-0.059	1.3675	-0.0922	0.4771	13.0318	45.6427	26.9612
70	1.6618	-0.0206	-0.693	0.5	0.0099	0.2771	0.3186	1.0279	0.9603	0.2388	-0.42	-0.3953	-1.2683	1.0156	0.4152	1.5914	-0.775	-0.1612	1.9293	0.2671	0.6273	17.4099	60.4171	25.5848
71	3.5898	-0.7975	2.252	0.1708	-0.4979	1.4168	-1.2594	0.5635	1.5185	0.119	-0.2804	-0.2985	-3.0464	0.3142	1.0375	2.5941	-0.254	-0.5647	1.4031	0.2308	0.8003	8.2624	63.6902	28.9935
72	2.4801	-0.923	0.552	1.3367	1.1158	1.8522	-0.4469	-0.255	0.6247	-0.3565	0.1699	0.2708	-1.8306	-0.0933	0.194	1.8071	0.4153	-0.546	1.4289	0.2315	0.7669	3.1051	57.3539	32.1812
73	5.9354	-1.4683	2.8946	1.0629	-1.8272	3.9297	0.1341	-0.7397	0.2465	0.1013	-0.1011	-0.1732	0.0568	-0.0364	-0.0288	0.2452	-0.0335	-0.0147	0.3789	-0.0311	0.2399	13.0328	49.5582	64.7687
74	3.6503	0.6795	-0.3648	2.8427	0.47	2.1903	-0.0172	-0.3891	0.8246	0.0666	-0.0041	0.3498	-0.0313	-0.4634	0.0286	0.2042	0.0527	0.0333	0.4018	-0.0564	0.5248	-6.031	60.1597	58.3939
75	3.519	-0.5213	1.6555	4.5162	1.7493	4.9626	-0.2326	0.0141	1.1652	0.002	0.2092	0.016	-0.5875	0.1096	0.0228	0.2575	-0.0125	0.013	0.2855	-0.0875	0.7143	8.3855	68.4754	59.6226
76	0.405	0.7652	0.4689	6.101	3.06	5.1018	0.3126	0.3766	0.1011	-0.2884	0.0407	-0.3666	0.0126	-0.1471	-0.3543	0.3505	-0.0209	-0.0289	0.6287	0.0867	0.5181	26.3549	63.386	47.8182
77	6.4404	3.5984	4.4884	5.5559	4.7739	8.2641	-0.037	0.7373	0.3892	0.0634	0.082	0.093	0.1742	0.3176	-0.166	0.2555	0.078	0.0329	0.3832	0.0049	0.3896	12.7214	54.415	51.2963
78	4.1255	-1.3016	2.9079	1.558	-0.3969	2.2638	-0.7667	0.8742	0.4381	-0.8771	0.4404	0.8083	-1.1295	-1.9261	0.1757	0.9632	0.074	-0.303	1.4586	-0.0891	0.3847	0.1382	52.1491	25.4034
79	0.4383	1.1071	-0.9032	2.9903	-1.211	6.4839	0.4146	-1.5284	-0.0396	0.6098	0.0561	0.1843	-0.0048	0.944	-0.3338	0.5765	-0.0636	0.0532	1.3223	-0.0893	0.4354	12.8841	51.8683	95.0823
80	5.8068	0.0214	1.5686	4.6176	-1.4084	1.247	-0.0317	-1.0965	-1.2288	0.4253	-0.1298	-0.4953	0.6856	1.4342	-0.026	0.8411	0.0891	-0.0361	1.706	0.1529	0.5843	21.4176	39.4902	97.1627
81	4.4925	0.6031	3.9022	2.1789	0.2169	3.444	-0.2677	-0.8827	-0.4066	-0.5332	-0.5008	0.097	0.5955	0.6255	0.6454	0.7414	0.0749	0.0322	1.082	0.1615	0.5031	12.7844	37.8006	92.386
82	2.5491	0.9968	1.5498	2.6676	4.5271	7.6998	1.0699	-1.0011	-1.5373	-1.3009	-0.7914	-0.7858	1.3153	0.2599	-0.3079	1.4907	0.4857	0.1065	1.3022	0.3256	1.0712	14.7355	29.5653	99.3499
83	3.2106	-0.2839	2.172	2.8438	-0.6748	7.3452	0.0806	-0.2524	-0.4834	0.234	0.2804	0.31	1.5052	-0.0438	-0.3561	0.9176	-0.0111	0.1208	1.0412	0.2149	0.6688	5.6628	38.3805	89.7248
84	7.3671	3.0293	-3.4733	3.0146	-3.555	4.5809	0.2946	-0.1527	-0.353	-0.0066	-0.2491	-0.1337	-0.0799	-0.0521	-0.0206	0.2695	0.0385	-0.0279	0.2315	-0.0759	0.2665	13.2433	47.879	57.7578
85	4.0212	-0.6809	0.7538	5.0523	1.8787	3.1718	0.1264	-0.5786	-0.6739	-0.0237	-0.088	0.4266	0.2628	-0.096	-0.0354	0.2865	-0.0377	-0.0833	0.5713	0.0553	0.5134	-2.8111	35.9803	63.149
86	5.0722	-0.4055	-0.3375	2.157	0.2064	2	-0.0074	-0.4576	-1.4223	0.0628	0.1106	0.0984	0.4033	-0.0421	-0.1172	0.3292	-0.0337	-0.0834	0.3728	0.1035	0.6425	7.3405	28.5102	63.3458
87	7.4904	-1.9722	-0.5295	2.7638	0.5689	0.1442	-0.1357	-1.308	-0.4857	0.3243	0.1237	-0.0169	0.0124	0.4405	0.0377	0.3549	0.0067	0.0097	0.5057	0.0771	0.3385	25.101	38.2387	71.2558
88	3.1743	-0.3691	-1.7909	3.0209	1.7114	2.1609	0.4816	-1.1684	-0.2248	1.0654	0.1366	0.4377	-0.0859	-1.0503	-0.5407	0.6052	-0.1632	0.0348	1.2443	0.0339	0.5059	3.0381	45.3896	92.5712

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1000:1000)
2	X-RAY DIFFRACTION	2	(chain B and resid 1000:1000)
3	X-RAY DIFFRACTION	3	(chain C and resid 1000:1000)
4	X-RAY DIFFRACTION	4	(chain D and resid 1000:1000)
5	X-RAY DIFFRACTION	5	(chain E and resid 1000:1000)
6	X-RAY DIFFRACTION	6	(chain F and resid 1000:1000)
7	X-RAY DIFFRACTION	7	(chain G and resid 1000:1000)
8	X-RAY DIFFRACTION	8	(chain H and resid 1000:1000)
9	X-RAY DIFFRACTION	9	(chain A and resid 25:59)
10	X-RAY DIFFRACTION	10	(chain A and resid 60:89)
11	X-RAY DIFFRACTION	11	(chain A and resid 90:108)
12	X-RAY DIFFRACTION	12	(chain A and resid 109:125)
13	X-RAY DIFFRACTION	13	(chain A and resid 126:134)
14	X-RAY DIFFRACTION	14	(chain A and resid 135:205)
15	X-RAY DIFFRACTION	15	(chain A and resid 206:293)
16	X-RAY DIFFRACTION	16	(chain A and resid 294:327)
17	X-RAY DIFFRACTION	17	(chain A and resid 328:345)
18	X-RAY DIFFRACTION	18	(chain A and resid 346:370)
19	X-RAY DIFFRACTION	19	(chain B and resid 29:39)
20	X-RAY DIFFRACTION	20	(chain B and resid 40:72)
21	X-RAY DIFFRACTION	21	(chain B and resid 73:109)
22	X-RAY DIFFRACTION	22	(chain B and resid 110:125)
23	X-RAY DIFFRACTION	23	(chain B and resid 126:134)
24	X-RAY DIFFRACTION	24	(chain B and resid 135:175)
25	X-RAY DIFFRACTION	25	(chain B and resid 176:210)
26	X-RAY DIFFRACTION	26	(chain B and resid 211:293)
27	X-RAY DIFFRACTION	27	(chain B and resid 294:338)
28	X-RAY DIFFRACTION	28	(chain B and resid 339:366)
29	X-RAY DIFFRACTION	29	(chain E and resid 24:29)
30	X-RAY DIFFRACTION	30	(chain E and resid 30:85)
31	X-RAY DIFFRACTION	31	(chain E and resid 86:95)
32	X-RAY DIFFRACTION	32	(chain E and resid 96:113)
33	X-RAY DIFFRACTION	33	(chain E and resid 114:125)
34	X-RAY DIFFRACTION	34	(chain E and resid 126:134)
35	X-RAY DIFFRACTION	35	(chain E and resid 135:176)
36	X-RAY DIFFRACTION	36	(chain E and resid 177:293)
37	X-RAY DIFFRACTION	37	(chain E and resid 294:338)
38	X-RAY DIFFRACTION	38	(chain E and resid 339:367)
39	X-RAY DIFFRACTION	39	(chain F and resid 26:32)
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41	X-RAY DIFFRACTION	41	(chain F and resid 69:108)
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48	X-RAY DIFFRACTION	48	(chain F and resid 362:368)
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50	X-RAY DIFFRACTION	50	(chain C and resid 39:67)
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52	X-RAY DIFFRACTION	52	(chain C and resid 77:88)
53	X-RAY DIFFRACTION	53	(chain C and resid 89:106)
54	X-RAY DIFFRACTION	54	(chain C and resid 107:134)
55	X-RAY DIFFRACTION	55	(chain C and resid 135:294)
56	X-RAY DIFFRACTION	56	(chain C and resid 295:320)
57	X-RAY DIFFRACTION	57	(chain C and resid 321:352)
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59	X-RAY DIFFRACTION	59	(chain D and resid 22:28)
60	X-RAY DIFFRACTION	60	(chain D and resid 29:68)
61	X-RAY DIFFRACTION	61	(chain D and resid 69:122)
62	X-RAY DIFFRACTION	62	(chain D and resid 123:134)
63	X-RAY DIFFRACTION	63	(chain D and resid 135:204)
64	X-RAY DIFFRACTION	64	(chain D and resid 205:255)
65	X-RAY DIFFRACTION	65	(chain D and resid 256:294)
66	X-RAY DIFFRACTION	66	(chain D and resid 295:300)
67	X-RAY DIFFRACTION	67	(chain D and resid 301:338)
68	X-RAY DIFFRACTION	68	(chain D and resid 339:367)
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71	X-RAY DIFFRACTION	71	(chain G and resid 105:125)
72	X-RAY DIFFRACTION	72	(chain G and resid 126:134)
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75	X-RAY DIFFRACTION	75	(chain G and resid 245:296)
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77	X-RAY DIFFRACTION	77	(chain G and resid 322:348)
78	X-RAY DIFFRACTION	78	(chain G and resid 349:368)
79	X-RAY DIFFRACTION	79	(chain H and resid 25:68)
80	X-RAY DIFFRACTION	80	(chain H and resid 69:101)
81	X-RAY DIFFRACTION	81	(chain H and resid 102:115)
82	X-RAY DIFFRACTION	82	(chain H and resid 116:126)
83	X-RAY DIFFRACTION	83	(chain H and resid 127:134)
84	X-RAY DIFFRACTION	84	(chain H and resid 135:175)
85	X-RAY DIFFRACTION	85	(chain H and resid 176:210)
86	X-RAY DIFFRACTION	86	(chain H and resid 211:293)
87	X-RAY DIFFRACTION	87	(chain H and resid 294:339)
88	X-RAY DIFFRACTION	88	(chain H and resid 340:367)

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