PDB-8oow: Glutamine synthetase from Methermicoccus shengliensis at a resolu...

ID or keywords:

Entry

Database: PDB / ID: 8oow

Title

Glutamine synthetase from Methermicoccus shengliensis at a resolution of 2.64 A

Components

Glutamine synthetase

Keywords

LIGASE / Nitrogen-assimilation / methanogenic archaea / methylotrophic / thermophile / glutamate / ATP

Function / homology

Function and homology information

glutamine synthetase / glutamine biosynthetic process / glutamine synthetase activity / ATP binding / metal ion binding / cytoplasm
Similarity search - Function

Biological species

Methermicoccus shengliensis DSM 18856 (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.64 Å

Authors

Mueller, M.-C. / Lemaire, O.N. / Wagner, T.

Funding support

Germany, 2items

Citation

Journal: Commun Biol / Year: 2024
Title: Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations.
Authors: Muller, M.C. / Lemaire, O.N. / Kurth, J.M. / Welte, C.U. / Wagner, T.

History

Deposition	Apr 6, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 24, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jan 31, 2024	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	8oow_validation.pdf.gz	542.6 KB	Display	wwPDB validaton report
Full document	8oow_full_validation.pdf.gz	572.2 KB	Display
Data in XML	8oow_validation.xml.gz	161.2 KB	Display
Data in CIF	8oow_validation.cif.gz	220.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oo/8oow ftp://data.pdbj.org/pub/pdb/validation_reports/oo/8oow	HTTPS FTP

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Related structure data

Related structure data	8oolC 8oonC 8oooC 8ooqC 8ooxC 8oozC 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	#30 - Jun 2002 Glutamine Synthetase similarity (13)

Deposited unit

A: Glutamine synthetase

B: Glutamine synthetase

C: Glutamine synthetase

D: Glutamine synthetase

E: Glutamine synthetase

F: Glutamine synthetase

G: Glutamine synthetase

H: Glutamine synthetase

I: Glutamine synthetase

J: Glutamine synthetase

K: Glutamine synthetase

L: Glutamine synthetase

hetero molecules

596 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author
Evidence: native gel electrophoresis, gel filtration

Unit cell

Length a, b, c (Å)	130.920, 195.646, 133.443
Angle α, β, γ (deg.)	90.00, 94.71, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Glutamine synthetase Mass: 49586.387 Da / Num. of mol.: 12 / Source method: isolated from a natural source Source: (natural) Methermicoccus shengliensis DSM 18856 (archaea) Cell line: / / Organ: / / Plasmid details: / / Variant: / / Strain: DSM 18856 / Tissue: / / References: UniProt: A0A832VZP6
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 66 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.87 Å³/Da / Density % sol: 57.11 % / Description: Tetragonal rods.
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.6 Details: The protein was crystallized fresh without any freezing step, and obtained through the sitting drop method on a 96-Well MRC 2-Drop Crystallization Plates in polystyrene (SWISSCI, United ...Details: The protein was crystallized fresh without any freezing step, and obtained through the sitting drop method on a 96-Well MRC 2-Drop Crystallization Plates in polystyrene (SWISSCI, United Kingdom) under anaerobic conditions (N2:H2, gas ratio of 97:3). Crystallization was performed at 9 mg/ml glutamine synthetase in 25 mM Tris/HCl pH 7.6, 10% glycerol, and 2 mM dithiothreitol. The reservoir contained 90 ul precipitant the following crystallization solution: 200 mM ammonium formate and 20 % (w/v) polyethylene glycol 3,350. 0.55 uL protein was mixed with 0.55 uL precipitant. Crystals were soaked in mother liquor with 25% v/v ethylene glycol before freezing in liquid nitrogen.

Crystal

Density Matthews: 2.87 Å³/Da / Density % sol: 57.11 % / Description: Tetragonal rods.

Crystal grow

Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 7.6
Details: The protein was crystallized fresh without any freezing step, and obtained through the sitting drop method on a 96-Well MRC 2-Drop Crystallization Plates in polystyrene (SWISSCI, United ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.00004 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Sep 4, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00004 Å / Relative weight: 1
Reflection	Resolution: 2.636→109.987 Å / Num. obs: 123574 / % possible obs: 90.3 % / Redundancy: 5.7 % / B_iso Wilson estimate: 66.8 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.076 / R_pim(I) all: 0.035 / R_rim(I) all: 0.084 / Net I/σ(I): 15.5
Reflection shell	Resolution: 2.636→2.933 Å / Redundancy: 4.4 % / R_merge(I) obs: 0.87 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 6180 / CC_1/2: 0.6 / R_pim(I) all: 0.467 / R_rim(I) all: 0.989 / % possible all: 78.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
autoPROC		data reduction
STARANISO		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.64→62.96 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.99 / Stereochemistry target values: ML
Details: Refinement was performed with PHENIX and BUSTER in combination with fast automatic visual model building in COOT. The model was validated by using Molprobity. The model was refined by ...

	R_factor	Num. reflection	% reflection
R_free	0.2252	6181	5 %
R_work	0.1914	-	-
obs	0.1931	123529	62.77 %

Solvent computation

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

Displacement parameters

B_iso mean: 72.24 Å²

Refinement step

Cycle: LAST / Resolution: 2.64→62.96 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	40821	0	76	66	40963

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	41809
X-RAY DIFFRACTION	f_angle_d	1.35	56646
X-RAY DIFFRACTION	f_dihedral_angle_d	16.177	15715
X-RAY DIFFRACTION	f_chiral_restr	0.089	6185
X-RAY DIFFRACTION	f_plane_restr	0.018	7462

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 (%)
2.64-2.66	0.0196	1	0.3864	18	X-RAY DIFFRACTION	0.014
2.67-2.7	0.5167	10	0.4399	130	X-RAY DIFFRACTION	3
2.7-2.73	0.416	23	0.316	379	X-RAY DIFFRACTION	6
2.73-2.76	0.449	39	0.3123	610	X-RAY DIFFRACTION	10
2.76-2.8	0.3275	44	0.3077	833	X-RAY DIFFRACTION	13
2.8-2.84	0.3254	42	0.2989	1021	X-RAY DIFFRACTION	16
2.84-2.88	0.3848	58	0.3152	1198	X-RAY DIFFRACTION	19
2.88-2.92	0.323	63	0.3155	1355	X-RAY DIFFRACTION	22
2.92-2.97	0.2848	71	0.3066	1656	X-RAY DIFFRACTION	26
2.97-3.02	0.3368	142	0.3167	2095	X-RAY DIFFRACTION	34
3.02-3.07	0.3091	161	0.2944	2608	X-RAY DIFFRACTION	42
3.07-3.12	0.3234	176	0.2947	3332	X-RAY DIFFRACTION	53
3.12-3.18	0.3352	219	0.2914	4125	X-RAY DIFFRACTION	66
3.19-3.25	0.3194	278	0.2798	5067	X-RAY DIFFRACTION	81
3.25-3.32	0.3519	292	0.2606	5735	X-RAY DIFFRACTION	92
3.32-3.4	0.3244	308	0.2615	6171	X-RAY DIFFRACTION	99
3.4-3.48	0.335	167	0.2585	3428	X-RAY DIFFRACTION	55
3.48-3.58	0.2819	357	0.2352	6147	X-RAY DIFFRACTION	99
3.58-3.68	0.2783	233	0.2252	4646	X-RAY DIFFRACTION	74
3.68-3.8	0.238	355	0.2169	6154	X-RAY DIFFRACTION	100
3.8-3.94	0.272	243	0.2055	4455	X-RAY DIFFRACTION	72
3.94-4.09	0.2224	314	0.1719	6217	X-RAY DIFFRACTION	100
4.09-4.28	0.1972	347	0.1654	6183	X-RAY DIFFRACTION	100
4.28-4.51	0.1797	325	0.1471	6226	X-RAY DIFFRACTION	100
4.51-4.79	0.1838	339	0.1434	6207	X-RAY DIFFRACTION	100
4.79-5.16	0.188	332	0.1502	6241	X-RAY DIFFRACTION	100
5.16-5.68	0.2031	278	0.1718	6271	X-RAY DIFFRACTION	100
5.68-6.5	0.227	306	0.1942	6276	X-RAY DIFFRACTION	100
6.5-8.18	0.2219	344	0.188	6260	X-RAY DIFFRACTION	100
8.18-62.96	0.1365	314	0.1515	6304	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	2.2385	0.0081	-1.0101	2.5507	0.7288	2.1279	0.0968	-0.1568	0.2763	0.2881	-0.0587	-0.0149	-0.1174	0.1314	0.0635	0.2844	-0.0345	-0.0836	0.2651	-0.0128	0.2925	-2.604	5.9511	59.9267
2	1.1337	1.3739	0.5778	4.0448	1.3015	1.4051	-0	-0.1228	-0.246	0.3216	0.1265	-1.0542	0.1471	0.4876	-0.0804	0.2701	0.0933	-0.1124	0.5007	0.0258	0.5268	14.0831	-9.285	58.9167
3	1.9296	0.0552	0.2486	5.2746	0.2388	6.2561	-0.2147	-0.0344	0.3543	0.5311	-0.0626	-0.4532	-0.6386	0.1173	0.2779	0.325	-0.0992	-0.0435	0.3781	-0.0188	0.4747	5.5211	17.2302	38.4007
4	2.9727	-1.3502	1.4459	6.8009	0.4701	7.0673	-0.2937	0.0999	0.2864	0.6045	0.0012	-0.4721	-0.3163	0.2779	0.3288	0.4167	-0.0887	-0.0402	0.2908	0.0061	0.3883	7.2939	16.8734	35.2649
5	2.3426	0.3286	0.3387	3.808	0.8467	2.7409	-0.0312	0.0366	0.3534	-0.0854	0.0164	0.0905	-0.1205	-0.0895	0.0436	0.1185	0.021	0.0074	0.2317	0.0744	0.2474	-3.1337	9.7311	17.3283
6	1.9615	0.8621	-0.0123	3.1886	0.0055	1.7603	-0.0452	0.734	0.5393	-1.1763	0.0597	-0.331	-0.3774	0.3291	-0.0582	0.4462	-0.0022	0.2083	0.6551	0.1424	0.499	11.0494	10.842	4.1411
7	2.0229	-0.1973	-0.6129	2.4433	-0.568	2.3367	0.1324	0.9177	0.0008	-1.0112	-0.0296	-0.6651	0.0531	0.4952	0.0102	0.3542	0.0388	0.2541	0.876	0.0929	0.6128	16.4968	2.3394	3.177
8	2.062	1.2504	-0.3835	2.3784	0.8072	0.9961	0.0866	0.2983	-0.2827	0.1811	0.1981	-0.8344	0.1639	0.3713	0.0501	0.1258	0.0972	-0.0394	0.4502	0.0589	0.4773	11.0621	-12.0138	18.4686
9	3.1052	0.5009	2.2278	4.6768	0.7746	2.3549	0.0683	0.1671	-0.1077	-0.4824	-0.0754	0.0039	0.2186	0.209	0.0207	0.5337	0.1209	0.126	0.3996	-0.088	0.4405	-1.6347	-49.5488	-4.9818
10	1.7434	-0.0413	0.4935	3.9018	0.604	3.0969	-0.1314	-0.1669	-0.2859	0.1884	0.0131	0.1179	0.4297	0.01	0.0768	0.2566	0.1397	0.1234	0.376	0.0409	0.4041	4.938	-43.061	16.3679
11	3.6138	-0.847	0.8122	2.8419	-0.0238	1.8544	-0.0718	-0.3269	-0.1702	0.0454	-0.0158	-1.0081	0.1462	0.5292	0.0167	0.2286	0.0688	0.0976	0.5931	0.0387	0.6291	24.461	-35.2801	13.4621
12	1.9876	-1.1871	-1.309	3.3709	1.1871	1.7297	0.0527	0.2504	-0.0825	-0.6656	-0.0781	-0.4094	-0.2478	0.1311	-0.1038	0.2662	0.0516	0.1154	0.3953	0.0425	0.2244	7.223	-18.7117	7.6699
13	5.1551	0.9392	1.0133	4.4009	-0.3228	2.9018	-0.2253	-0.1706	0.502	-0.3572	0.1598	0.146	-0.3518	0.322	0.0029	0.3179	-0.0239	-0.1202	0.2524	0.0394	0.3383	-14.6886	22.7316	6.1582
14	6.3272	0.4287	-0.306	5.7378	0.9721	3.4014	0.0216	0.0943	0.6443	-0.2123	0.2303	-0.2903	-0.3754	0.0362	-0.0193	0.4011	0.0002	-0.1434	0.2948	0.0455	0.3231	-15.8497	21.5392	2.4876
15	2.6766	0.5744	-0.2686	4.2104	-0.0943	2.4217	-0.1313	0.0233	0.3407	-0.025	0.1685	0.8974	-0.3742	-0.2761	-0.1456	0.2885	0.0481	-0.1389	0.2761	0.0526	0.2635	-35.0493	10.757	1.8454
16	0.531	0.0893	0.1619	3.1373	-0.9558	1.559	-0.2193	0.6716	0.4451	-0.6856	0.1627	0.9886	-0.1643	-0.5072	-0.0597	0.7283	-0.1713	-0.5336	0.7884	0.2549	0.275	-39.149	12.0854	-17.024
17	1.6082	-0.5785	-0.0638	1.0865	0.0097	0.783	-0.0867	0.9709	-0.2321	-0.9256	0.1505	0.8928	0.2157	-0.5066	-0.1994	0.9806	-0.2736	-0.3537	0.9672	0.1477	0.488	-39.0246	7.2441	-23.3047
18	0.3554	-0.0009	-0.1872	2.1985	-0.2547	1.1349	-0.3647	0.4394	-0.0055	-1.0508	0.3265	-0.0171	0.1133	-0.1006	-0.0814	0.5677	-0.1118	-0.0042	0.495	-0.0293	0.1965	-24.3065	-5.9805	-13.762
19	2.9666	1.1709	-0.3091	2.8666	0.1732	0.6039	-0.197	0.062	-0.3787	-0.2952	0.1118	0.1305	0.2925	0.0026	0.088	0.5734	0.0394	0.0779	0.3393	-0.0934	0.3249	-30.2725	-45.6834	-10.7246
20	0.6119	0.4113	-0.0565	2.4583	0.7946	1.5544	-0.3313	0.2983	-0.0261	-1.0102	0.297	-0.283	0.0772	0.2876	0.0949	0.7553	-0.0989	0.1223	0.5079	-0.0612	0.1289	-19.8964	-28.9158	-19.9785
21	1.328	-0.2884	-0.8223	2.27	0.2778	2.9022	-0.0502	-0.013	-0.2242	-0.0187	0.0048	-0.4538	0.4225	0.1831	0.0476	0.3827	0.1016	-0.0524	0.2671	0.0451	0.4068	3.6455	-53.7897	45.2914
22	1.5751	-0.9858	0.4413	4.2497	-0.4021	0.3981	-0.0098	-0.4165	-0.0428	0.9852	0.0199	-0.7116	0.1179	0.271	0.0312	0.5138	0.0802	-0.196	0.547	0.0568	0.3929	9.6215	-39.9333	62.259
23	5.2375	-1.7097	-2.6504	2.8118	-1.3539	3.5179	-0.0521	-0.0597	1.0654	-0.2723	0.3492	0.5221	-0.6197	0.0397	-0.2846	0.389	0.0751	-0.1954	0.4207	0.0527	1.1915	-52.863	20.043	6.156
24	2.9709	0.7131	0.2147	2.3802	1.5988	3.7385	-0.0581	0.0432	0.8309	-0.4039	0.151	0.363	-0.1814	-0.2724	-0.1322	0.4932	0.1179	-0.1803	0.5415	0.0558	1.1805	-57.4987	17.8502	3.7097
25	1.9852	-0.3634	0.2763	1.9302	0.1158	2.4564	-0.2434	0.0006	0.4462	-0.353	0.2669	0.5695	-0.381	-0.1388	0.0923	0.3444	0.1071	-0.1805	0.4252	0.0127	1.1499	-72.1282	10.476	9.4935
26	1.2863	0.336	-0.4005	3.073	-0.6427	3.2978	-0.2774	-0.4272	0.2626	0.8082	0.4413	0.0778	-0.1725	0.024	-0.0455	0.3752	0.1413	-0.0421	0.7086	-0.1422	0.9653	-62.9207	3.6448	27.3243
27	2.752	-0.9447	-0.1803	2.2851	0.1712	1.2439	-0.1353	-0.2084	0.294	0.2194	0.0178	0.7018	-0.0392	-0.4141	-0.0184	-0.0669	0.0846	-0.1959	0.5144	-0.0174	1.2604	-76.9864	3.323	13.9258
28	3.7676	-1.3658	-1.2905	0.555	0.7597	1.8626	-0.1496	0.0146	-1.0493	0.0143	-0.2645	1.3217	0.4791	-0.8217	0.3156	0.3602	-0.0713	-0.1072	0.7187	-0.0665	1.339	-85.42	-9.5513	9.0867
29	2.0639	-1.6388	0.1352	4.4562	0.2179	0.8747	0.0864	0.1158	0.1131	-0.7155	0.119	0.3853	0.017	-0.4026	-0.1186	0.2261	-0.0298	-0.0834	0.4064	0.0058	0.4775	-64.6682	-13.8335	2.6945
30	0.856	-1.6851	-0.0857	4.4606	-2.1089	4.4484	-0.2253	-0.5962	0.3058	-0.0793	0.2295	0.9737	-0.8748	-0.5644	-0.1072	0.6752	0.2912	0.0058	0.6799	-0.2222	1.1428	-72.6114	12.0325	38.4968
31	1.6761	1.3508	0.9653	2.3418	-0.6674	4.1045	-0.0495	0.5037	-0.4379	0.3538	0.3514	0.1683	-0.74	-0.5482	-0.3248	0.8111	0.3882	0.0438	0.9666	-0.3004	1.1768	-75.7969	9.608	41.5811
32	2.0753	0.0438	0.4121	1.8007	-0.1992	2.0191	-0.1347	-0.3932	0.6108	0.2647	-0.0221	0.1704	-0.5706	-0.1566	0.0367	0.5352	0.1962	0.0745	0.7148	-0.2447	0.6783	-62.5788	-2.0129	55.3811
33	0.8663	-0.6191	-0.3886	1.8839	0.5716	1.2475	-0.1096	-0.7453	0.4107	1.0563	0.0151	0.438	-0.2562	-0.5843	-0.0237	0.702	0.2003	0.2533	1.2608	-0.312	0.8705	-77.7211	-7.2939	66.528
34	0.2456	0.4253	0.0747	3.141	2.0484	3.0322	-0.0829	-0.3694	-0.1446	1.275	-0.0364	0.4336	0.7994	-0.6869	-0.1343	0.8017	0.0213	0.2114	1.0783	-0.0951	0.8027	-79.3059	-21.1189	67.0193
35	1.2174	-0.6427	-1.3105	2.5704	0.1548	1.563	0.1227	-0.5217	0.2503	-0.1952	-0.0073	0.7195	-0.0819	-0.7593	-0.0258	0.2038	0.045	-0.0626	0.7727	-0.2004	0.6665	-73.8136	-23.3137	45.6558
36	2.8673	1.3864	1.607	2.7167	-1.3482	3.4955	0.247	0.0614	-0.6778	0.2964	0.2006	0.2529	0.8567	-0.5069	-0.4775	0.5644	-0.1593	-0.0633	0.4899	0.0085	0.652	-53.4061	-65.693	52.7876
37	3.0811	-0.9355	0.9289	3.8378	0.4194	4.7247	0.2277	-0.259	-0.6479	0.4462	0.0242	0.2223	0.4603	-0.2536	-0.443	0.6065	-0.242	-0.0846	0.6716	-0.0148	0.5598	-57.9637	-64.728	53.1561
38	1.6583	-0.5306	0.8226	3.7792	-0.3243	2.9468	-0.0655	0.1489	-0.1306	-0.1886	0.2401	-0.1215	0.1523	-0.1746	-0.096	0.2342	-0.1024	-0.018	0.4345	-0.0789	0.4041	-63.3346	-51.7794	35.8594
39	1.3533	-0	0.6788	3.2164	0.439	0.7354	0.0591	-0.1207	-0.3791	-0.2432	-0.1112	0.9285	0.1058	-0.6356	-0.0039	0.3462	-0.1102	0.0383	1.0185	-0.005	0.8078	-82.2718	-52.2064	40.3599
40	2.2901	-0.3005	1.4394	1.8733	0.9364	1.6195	0.0453	-0.0493	0.1006	-0.0122	0.0552	1.056	-0.3714	-0.5501	0.0473	0.449	0.0151	0.0715	1.0668	-0.0357	0.9782	-87.367	-39.3105	43.0037
41	1.5111	1.7079	0.1042	5.0867	0.3143	1.1567	0.124	-0.1419	0.2301	0.9051	0.0771	0.4419	-0.127	-0.777	-0.096	0.363	0.0212	0.0762	0.8558	-0.1167	0.4779	-68.7426	-33.2906	53.256
42	3.0229	-0.8575	1.3718	3.8465	0.4211	2.6496	-0.148	-0.6989	0.5025	0.3876	-0.0893	0.8145	-0.4463	-0.2851	0.2973	0.6691	0.12	0.075	0.6644	-0.2337	0.6127	-51.8385	5.855	72.9683
43	2.4232	-0.3537	0.2255	3.1041	0.1496	1.4389	-0.0599	-0.0036	0.3412	0.0887	0.0383	0.059	-0.2696	0.0102	0	0.5049	-0.0647	0.0343	0.3773	-0.1167	0.1589	-30.3953	-2.9675	70.6843
44	0.5248	-0.4723	-0.1261	2.5301	1.0657	1.6538	-0.1099	-0.4098	0.0157	0.7634	0.0959	-0.1806	-0.0065	0.0428	0.0732	0.6696	-0.0332	0.086	0.5936	-0.048	0.2243	-29.5272	-15.3513	86.0982
45	5.595	-0.9499	-1.383	3.554	0.5265	1.7323	0.2558	-0.1898	-0.724	0.513	-0.0998	-0.4713	0.357	-0.1388	-0.0144	0.6264	-0.0173	-0.1147	0.2753	0.0881	0.354	-16.003	-64.1372	60.7886
46	2.9044	-0.9671	0.2824	4.5317	-0.1015	1.8732	0.1533	0.1193	-0.0934	-0.0983	-0.1995	0.517	0.4362	-0.2608	0.0198	0.4969	-0.1348	-0.0027	0.395	-0.0234	0.2161	-37.2659	-54.7771	59.6193
47	1.2012	0.3028	-0.0285	3.1763	-1.0188	1.8362	0.0393	-0.4306	-0.1548	1.1418	-0.0808	1.0702	0.4808	-0.8169	-0.0375	1.1264	-0.3064	0.4172	0.8066	0.0401	0.3087	-43.587	-53.6545	79.8757
48	0.9319	-1.0197	0.0185	4.556	-1.3876	1.5635	-0.0038	-0.3963	0.0351	0.9107	-0.0049	-0.3335	0.0355	-0.139	0.1125	0.6121	-0.1263	-0.0329	0.5112	-0.0471	0.1137	-29.0015	-34.7151	73.7287
49	3.6766	-0.6556	-1.0302	6.1515	-0.6536	5.6276	-0.0786	-0.1182	-0.2136	0.1611	0.1108	0.1548	0.5065	-0.3778	-0.0728	0.3833	-0.1346	-0.102	0.4924	-0.0434	0.4745	-67.1303	-58.5607	15.4659
50	2.5559	0.4874	0.291	3.5764	0.789	2.8411	-0.0444	0.4574	0.0066	-0.6959	0.1988	0.0425	0.211	0.1268	-0.1579	0.3641	-0.087	-0.0759	0.3492	0.0087	0.3567	-60.145	-42.2307	-4.2413
51	1.7371	0.1811	1.1153	2.5871	1.7774	2.6681	-0.1861	0.578	0.6839	-1.277	0.1934	0.6803	-0.6761	-0.1924	0.0256	0.7773	-0.1202	-0.2452	0.6407	0.2016	0.7062	-72.5627	-31.4158	-11.1473
52	1.1407	0.9272	1.1434	3.5029	1.4093	1.2865	-0.0557	-0.1221	0.4604	-0.1128	-0.05	0.9999	0.0607	-0.3319	0.065	0.2011	0.0253	-0.0171	0.4876	0.0223	0.7315	-70.1513	-24.3204	9.2358

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 266 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 267 through 442 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 3 through 65 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 66 through 107 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 108 through 241 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 242 through 340 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 341 through 400 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 401 through 442 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 2 through 107 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 108 through 241 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 242 through 400 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 401 through 442 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 3 through 57 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 58 through 107 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 108 through 241 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 242 through 340 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 341 through 380 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 381 through 442 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 3 through 201 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 202 through 442 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 3 through 266 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 267 through 442 )
23	X-RAY DIFFRACTION	23	chain 'G' and (resid 3 through 57 )
24	X-RAY DIFFRACTION	24	chain 'G' and (resid 58 through 107 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 108 through 138 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 139 through 201 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 202 through 358 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 359 through 400 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 401 through 442 )
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 3 through 65 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 66 through 107 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 108 through 241 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 242 through 358 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 359 through 400 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 401 through 442 )
36	X-RAY DIFFRACTION	36	chain 'I' and (resid 3 through 65 )
37	X-RAY DIFFRACTION	37	chain 'I' and (resid 66 through 107 )
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 108 through 241 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 242 through 358 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 359 through 400 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 401 through 442 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 2 through 107 )
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 108 through 241 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 242 through 442 )
45	X-RAY DIFFRACTION	45	chain 'K' and (resid 3 through 107 )
46	X-RAY DIFFRACTION	46	chain 'K' and (resid 108 through 241 )
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 242 through 400 )
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 401 through 442 )
49	X-RAY DIFFRACTION	49	chain 'L' and (resid 2 through 107 )
50	X-RAY DIFFRACTION	50	chain 'L' and (resid 108 through 340 )
51	X-RAY DIFFRACTION	51	chain 'L' and (resid 341 through 400 )
52	X-RAY DIFFRACTION	52	chain 'L' and (resid 401 through 442 )

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