PDB-8ooz: Glutamine synthetase from Methermicoccus shengliensis in complex ...

ID or keywords:

Entry

Database: PDB / ID: 8ooz

Title

Glutamine synthetase from Methermicoccus shengliensis in complex with MgATP at 2.7 A resolution

Components

Glutamine synthetase

Keywords

LIGASE / Nitrogen-assimilation /

methanogenic archaea /

conformational change / methylotrophic /

thermophile /

ammonia /

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: 2.7 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

PDBx/mmCIF format	8ooz.cif.gz	2 MB	Display	PDBx/mmCIF format
PDB format	pdb8ooz.ent.gz		Display	PDB format
PDBx/mmJSON format	8ooz.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/oo/8ooz ftp://data.pdbj.org/pub/pdb/validation_reports/oo/8ooz	HTTPS FTP

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Related structure data

Related structure data	8oolC 8oonC 8oooC 8ooqC 8oowC 8ooxC 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

602 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)	131.548, 197.399, 135.171
Angle α, β, γ (deg.)	90.00, 94.89, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#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

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Non-polymers , 5 types, 73 molecules

#2: Chemical	ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate Mass: 507.181 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#3: Chemical	ChemComp-FMT / FORMIC ACID / Formic acid Mass: 46.025 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: CH₂O₂
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 33 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.94 Å³/Da / Density % sol: 58.22 % / Description: Rectangular rod
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% v/v glycerol, and 2 mM dithiothreitol. The reservoir contained 90 ul precipitant (1.6 M sodium citrate tribasic dihydrate). 0.55 uL protein was mixed with 0.55 uL precipitant. Crystals were soaked for 4 min in the crystallization solution supplemented with 10 mM ATP/Mg2+/sodium glutamate and then back soaked in the crystallization solution supplemented with 25% glycerol prior to freezing in liquid nitrogen.

Crystal

Density Matthews: 2.94 Å³/Da / Density % sol: 58.22 % / Description: Rectangular rod

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: 0.97949 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Nov 27, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97949 Å / Relative weight: 1
Reflection	Resolution: 2.7→78.845 Å / Num. obs: 128572 / % possible obs: 88.1 % / Redundancy: 4.3 % / B_iso Wilson estimate: 65.7 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.062 / R_pim(I) all: 0.033 / R_rim(I) all: 0.07 / Net I/σ(I): 17.4
Reflection shell	Resolution: 2.7→2.878 Å / Redundancy: 4.4 % / R_merge(I) obs: 0.688 / Mean I/σ(I) obs: 2 / Num. unique obs: 6429 / CC_1/2: 0.701 / R_pim(I) all: 0.37 / R_rim(I) all: 0.784 / % possible all: 89.8

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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: 2.7→49.1 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.33 / Stereochemistry target values: ML
Details: Refinement was performed with PHENIX and BUSTER in combination with fast automatic visual model building in COOT. All models were systematically validated by using Molprobity. The model was ...

	R_factor	Num. reflection	% reflection
R_free	0.2172	6728	5.23 %
R_work	0.1961	-	-
obs	0.1972	128533	68.46 %

Solvent computation

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

Displacement parameters

B_iso mean: 70.78 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→49.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	40815	0	431	33	41279

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	42182
X-RAY DIFFRACTION	f_angle_d	1.348	57246
X-RAY DIFFRACTION	f_dihedral_angle_d	16.205	15866
X-RAY DIFFRACTION	f_chiral_restr	0.088	6231
X-RAY DIFFRACTION	f_plane_restr	0.008	7474

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 (%)
2.7-2.73	0.3375	21	0.3146	597	X-RAY DIFFRACTION	10
2.73-2.76	0.3026	48	0.2803	897	X-RAY DIFFRACTION	15
2.76-2.8	0.2831	62	0.2696	1161	X-RAY DIFFRACTION	20
2.8-2.83	0.3188	75	0.2749	1421	X-RAY DIFFRACTION	24
2.83-2.87	0.3194	122	0.2824	1651	X-RAY DIFFRACTION	28
2.87-2.91	0.3345	131	0.2938	1875	X-RAY DIFFRACTION	32
2.91-2.95	0.3166	109	0.2968	2218	X-RAY DIFFRACTION	37
2.95-2.99	0.3141	164	0.2886	2571	X-RAY DIFFRACTION	44
2.99-3.04	0.3055	190	0.2943	3109	X-RAY DIFFRACTION	53
3.04-3.09	0.312	191	0.2852	3598	X-RAY DIFFRACTION	61
3.09-3.14	0.3409	208	0.2721	4130	X-RAY DIFFRACTION	69
3.14-3.2	0.3125	242	0.2671	4493	X-RAY DIFFRACTION	76
3.2-3.26	0.3207	233	0.2689	4995	X-RAY DIFFRACTION	84
3.26-3.33	0.2798	286	0.256	5525	X-RAY DIFFRACTION	93
3.33-3.4	0.2751	331	0.2596	5788	X-RAY DIFFRACTION	98
3.4-3.48	0.3049	74	0.2696	1107	X-RAY DIFFRACTION	19
3.48-3.57	0.2883	326	0.2392	5962	X-RAY DIFFRACTION	100
3.57-3.64	0.2683	244	0.2389	4480	X-RAY DIFFRACTION	100
3.69-3.77	0.2726	234	0.2354	4376	X-RAY DIFFRACTION	97
3.77-3.86	0.2572	234	0.2183	4250	X-RAY DIFFRACTION	100
3.93-4.03	0.2079	188	0.1977	4130	X-RAY DIFFRACTION	98
4.03-4.2	0.2046	334	0.178	5918	X-RAY DIFFRACTION	100
4.2-4.39	0.1973	296	0.1698	5991	X-RAY DIFFRACTION	100
4.39-4.62	0.1802	317	0.1493	5889	X-RAY DIFFRACTION	100
4.62-4.91	0.1694	328	0.154	5950	X-RAY DIFFRACTION	100
4.91-5.28	0.1878	361	0.1582	5900	X-RAY DIFFRACTION	100
5.28-5.82	0.2149	345	0.1898	5935	X-RAY DIFFRACTION	100
5.82-6.66	0.218	344	0.2022	5943	X-RAY DIFFRACTION	100
6.66-8.38	0.189	370	0.1861	5923	X-RAY DIFFRACTION	100
8.38-49.1	0.1441	320	0.1481	6022	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	3.8755	1.783	1.4887	5.233	1.6277	1.3148	-0.0753	0.0735	0.1387	-0.082	-0.0864	0.6137	0.0324	-0.1401	0.18	0.2938	0.0609	0.0232	0.4134	0.03	0.4769	-6.2878	-3.5382	6.1339
2	4.2357	0.0769	-2.9031	4.3663	2.2601	3.2137	0.0806	-0.2789	0.2927	0.5237	-0.1012	0.586	-0.0814	0.1893	0.0434	0.6188	-0.063	-0.0024	0.3749	-0.0867	0.3402	52.3298	30.2711	72.5573
3	6.3808	-2.6308	-1.4946	8.1453	-3.4085	2.6292	0.3068	-0.1007	0.1188	0.0879	-0.2427	0.0135	0.302	0.2435	-0.0861	0.6153	-0.0804	-0.0046	0.3062	-0.076	0.2577	57.2277	30.018	71.4779
4	3.6042	1.1495	1.0388	2.7667	2.0343	4.8276	-0.2634	0.3282	0.3066	-0.0331	-0.0033	0.3671	-0.1872	0.0838	0.2083	0.4316	-0.0367	-0.1211	0.2437	0.0733	0.3711	66.8014	22.777	54.3439
5	1.4163	0.177	0.6715	2.8203	0.3485	1.569	-0.0832	0.1454	0.2344	-0.0074	0.0537	-0.4237	-0.1971	0.2407	0.0306	0.331	-0.0598	-0.0014	0.3365	0.0356	0.2572	72.1174	24.8127	55.6575
6	4.8384	0.8119	-0.4408	3.8303	0.1047	2.1973	-0.0169	0.289	-0.1992	0.1246	0.0198	-1.01	0.0973	0.4616	0.0129	0.3454	0.0277	-0.0963	0.3997	0.0194	0.4039	83.9908	16.0097	58.9433
7	1.7355	0.3029	1.5406	5.64	4.0103	4.3698	-0.5	-0.1253	-0.0801	0.7102	-0.0709	0.3986	0.035	0.6386	0.3481	0.5183	-0.0693	0.0365	0.3074	0.1166	0.3062	66.2431	-2.4873	59.001
8	3.3584	-0.4646	-0.4027	6.6455	1.1636	4.7891	-0.2427	-0.2109	0.154	0.5187	0.0751	-0.0059	-0.5513	0.0153	0.2264	0.4571	-0.0439	-0.0726	0.4183	0.0331	0.3894	70.6934	39.0072	37.8817
9	2.8274	1.3203	0.7446	3.1005	0.9697	2.2416	-0.1745	-0.0112	0.3119	-0.113	0.0501	0.1709	-0.1788	-0.0524	0.1098	0.2747	-0.0114	-0.0397	0.3521	0.1049	0.3276	64.1823	31.7967	18.7086
10	2.2596	0.7136	-0.1645	4.3105	-0.3735	2.8996	-0.1796	0.6702	0.3674	-1.0296	0.0856	-0.2338	-0.2719	0.2861	0.0682	0.4666	-0.09	0.0384	0.6469	0.1263	0.3998	78.3815	31.2297	3.5029
11	1.5967	0.5064	-0.2498	4.2318	0.8254	1.1668	0.0557	0.1888	0.1021	0.1092	0.0134	-0.571	0.0874	0.4249	-0.0723	0.2437	0.0712	0.006	0.5234	0.1179	0.3834	78.9217	11.9791	16.3766
12	4.5783	-0.6579	1.3314	4.8154	-1.1241	3.3979	0.4493	-0.0511	-1.0927	0.0267	0.1893	0.3421	0.8725	0.0164	-0.5676	0.5251	0.0795	-0.0891	0.3778	-0.0151	0.4859	62.4855	-33.0089	-1.7944
13	5.0662	-1.9764	-0.2195	0.9217	1.1017	9.6435	0.2385	0.3927	0.0158	-0.3869	-0.0002	0.2671	-0.4344	0.959	-0.2324	0.5104	0.0896	-0.0485	0.4386	-0.0236	0.369	61.7571	-24.1189	-9.1189
14	5.7357	2.5428	2.1366	7.0481	0.1884	2.7589	0.0562	0.6165	-0.4611	-0.379	0.1588	-0.7416	0.2665	0.4889	-0.1979	0.5278	0.1931	0.0246	0.4873	-0.0741	0.5034	67.4579	-26.9274	-5.135
15	2.2931	0.0831	1.0038	2.4365	0.2369	0.4213	0.0158	0.2355	-0.4429	-0.5939	0.037	-0.1713	-0.0351	0.8584	-0.0427	0.483	0.1525	0.2046	0.6603	0.0318	0.496	80.3515	-22.1129	5.3632
16	2.1084	0.6541	-0.5008	4.8262	2.1888	6.6317	-0.0808	-0.1797	-0.1694	0.4315	0.01	0.4963	0.9277	0.2609	0.064	0.5505	0.1409	0.0302	0.5122	0.148	0.4661	67.7513	-22.9642	22.3964
17	1.0824	-0.4469	-0.109	4.0465	0.4449	3.0982	-0.0319	0.1725	-0.3821	-0.1452	-0.0562	0.198	0.0408	-0.0145	0.0734	0.2709	0.1201	0.0554	0.3977	0.0512	0.3927	67.3966	-18.1269	14.7357
18	4.8127	-2.4669	0.401	4.8673	0.258	0.8704	-0.2476	-0.0781	-0.5134	0.4884	0.0547	-0.643	0.3937	0.8177	0.1001	0.3289	0.1638	0.0409	0.8095	0.0998	0.5627	89.4547	-17.092	14.3151
19	4.8173	2.9236	2.2211	2.7353	0.2796	2.5049	0.0288	-0.4834	-0.1887	0.2391	-0.3479	-0.7657	-0.0641	0.3802	0.3069	0.4632	0.1389	-0.0124	0.7958	0.0586	0.6014	94.1738	-10.4236	14.0714
20	1.1703	-1.0597	-0.6664	3.9086	0.3791	1.0114	0.0177	0.1803	0.0126	-0.6878	-0.1395	-0.3452	-0.3919	0.4367	0.0833	0.3083	-0.0206	0.024	0.5708	0.1061	0.3276	76.5387	1.9125	7.4936
21	6.5323	-0.328	1.4777	8.9544	2.3685	7.0881	-0.1979	-0.1511	0.821	0.1382	0.0336	0.2351	-0.4404	0.0541	0.1328	0.3016	-0.0445	-0.0768	0.2762	0.0611	0.4088	49.8827	44.4444	6.138
22	2.7952	1.3475	-0.5281	4.2578	-0.3046	2.721	0.0032	0.0732	0.2904	-0.0209	0.0922	0.5876	-0.3501	-0.1285	-0.1305	0.3012	0.0904	-0.0827	0.3115	0.0237	0.3178	32.2661	33.1687	1.0062
23	2.3507	-0.647	1.1153	2.819	0.0561	2.2514	-0.0267	0.6289	0.07	-0.8103	0.0374	0.5486	-0.2039	-0.2479	0.0013	0.5689	-0.0293	-0.1639	0.6079	0.0506	0.3345	28.9264	31.0626	-19.3459
24	0.2741	0.6818	-0.1128	5.5637	-1.8067	2.1125	0.0129	0.1186	0.0129	-0.1974	-0.0611	-0.1071	-0.101	0.0598	0.0526	0.2617	0.0541	0.0223	0.4371	-0.0604	0.3553	42.7753	10.0051	-8.5699
25	7.7033	0.3697	-1.3355	7.95	-0.6218	3.3456	-0.208	0.0205	-0.7194	-0.1447	-0.0343	0.4692	0.3375	0.0153	0.2738	0.4783	-0.0533	0.0401	0.4033	-0.1349	0.5534	24.6953	-29.1298	-12.8684
26	2.1919	0.6899	1.0207	2.7065	0.2254	2.8991	-0.0273	-0.1615	-0.3352	0.0135	0.2452	-0.1864	0.3921	0.4195	-0.1983	0.4784	0.1333	0.0743	0.4257	-0.0532	0.3174	45.7563	-19.2205	-8.6812
27	0.7465	0.2475	0.1891	2.7956	0.5723	1.4456	-0.146	0.2575	0.0102	-0.6782	0.1232	-0.1003	0.035	0.2728	0.0087	0.4114	0.0006	0.0171	0.4151	-0.0004	0.2017	45.5549	-7.202	-20.2916
28	4.1473	0.6291	-0.1379	3.9799	0.6752	5.8949	0.033	-0.0711	-0.2527	-0.3869	-0.0165	-0.358	0.6325	0.1735	-0.0768	0.599	0.1792	0.087	0.3845	0.0555	0.5664	76.7711	-34.9808	32.6502
29	3.8472	-0.5053	-0.0553	3.189	0.1919	2.0902	0.0922	-0.112	-0.4408	-0.0612	-0.0088	0.0888	0.2394	-0.0288	-0.0808	0.4106	0.0184	-0.0366	0.3025	0.1142	0.307	62.566	-29.0044	50.17
30	2.0197	-1.4741	0.1389	5.2198	-1.0758	3.3371	0.008	-0.5464	-0.576	1.0056	-0.0772	-0.0576	0.3462	0.2255	0.0548	0.6075	-0.0119	-0.1512	0.5447	0.1632	0.445	74.2981	-28.9433	65.5575
31	1.7908	1.0559	1.1916	1.7235	-0.6274	2.3785	0.2267	-0.8775	-0.2393	0.9151	-0.4408	-0.1997	-0.136	0.4669	0.1124	0.6968	-0.0709	-0.1241	0.8323	0.1348	0.4393	77.6421	-23.2149	70.5449
32	2.4931	-1.8045	1.0888	5.9699	-0.5816	1.5585	0.1518	0.1267	0.1476	0.0912	-0.3131	-0.8103	0.0488	0.4032	0.1854	0.2962	-0.0934	-0.0554	0.4459	0.0958	0.3684	76.3708	-7.9575	54.323
33	4.5216	0.7529	-1.1284	4.1897	1.567	4.0518	0.4221	-0.308	0.7503	0.1579	0.1135	-0.1655	-0.5952	0.518	-0.5196	0.3805	-0.0312	0.1299	0.4418	-0.0047	0.8935	11.6499	44.0269	10.5861
34	4.9689	-0.0551	-0.1647	1.6239	0.1025	5.2956	0.0931	0.5821	0.6171	-0.2413	0.0529	0.0014	-0.1553	-0.3955	-0.2144	0.4114	-0.0142	-0.0875	0.4284	0.1443	0.7443	13.5783	38.6188	0.3148
35	2.7187	1.987	-1.2914	4.7172	1.6072	2.5345	0.1742	-0.1779	0.3971	-0.2639	0.0345	0.1039	-0.4453	-0.3969	-0.153	0.3325	0.1228	-0.0074	0.3957	0.0231	0.663	8.2655	40.0744	4.4392
36	2.5425	-0.8982	1.1592	4.1414	-1.8875	3.5092	-0.2171	-0.2543	0.2572	0.4858	0.2455	0.1826	-0.3632	-0.0459	-0.0121	0.347	0.1237	0.002	0.482	-0.1186	0.6582	-0.4662	27.7776	21.4277
37	0.5083	-1.2984	0.2057	3.497	-1.2545	1.9142	0.0876	-0.2075	0.8398	0.3056	-0.188	0.2068	0.2227	0.0065	-0.0481	0.163	0.0939	-0.0579	0.4538	-0.1028	0.8188	4.4525	24.2006	18.5997
38	4.3477	-2.9033	-1.0845	3.7708	0.6791	1.2719	-0.2229	-0.386	0.0837	0.4166	0.0939	0.7588	-0.1314	-0.3415	0.0723	0.2869	0.0449	-0.0014	0.5977	-0.0116	0.9265	-17.0276	24.6809	13.9868
39	5.2745	0.7345	-0.5731	3.0851	-0.0008	1.556	-0.2265	-0.6384	-0.4503	-0.0609	-0.1498	0.76	0.378	-0.4617	0.3695	0.4057	-0.0265	0.0115	0.7011	0.017	0.8068	-21.2881	19.023	10.3111
40	0.8954	-1.1094	-0.1987	2.6208	0.8626	0.3396	0.1937	0.1485	-0.1073	-0.4312	-0.0565	0.498	0.1211	-0.113	-0.1306	0.2953	0.0036	-0.0303	0.4306	-0.0205	0.586	-3.1943	9.205	2.6637
41	2.2077	-1.0445	-1.0052	2.9851	-0.3248	4.8102	-0.1673	-0.1686	0.2984	0.0432	-0.1684	-0.5665	-1.1818	0.0829	0.3134	0.8248	0.1574	-0.0984	0.4451	-0.1572	0.879	-5.0561	36.0748	39.9278
42	3.9758	1.6154	2.561	7.9259	0.5668	8.6534	-0.0321	-0.3846	-0.3519	0.5145	0.4733	-0.0624	-0.6923	-0.3013	-0.3902	0.7203	0.2544	-0.0746	0.69	-0.2002	0.8191	-8.8833	31.1397	39.427
43	1.3149	1.0128	-0.5984	0.654	-0.3972	2.1287	-0.3606	-0.029	0.4877	0.1122	0.5102	0.5761	-0.6384	-0.8565	-0.2353	0.7078	0.3653	0.0617	0.8856	-0.1158	0.8372	-12.8387	24.697	50.9004
44	5.5855	-0.5206	2.6509	5.2653	-1.0933	5.0883	-0.5019	-0.7112	0.8022	0.5123	0.5308	-0.5707	-0.5796	0.1567	-0.0033	0.492	0.0558	0.091	0.6426	-0.1053	0.576	13.546	18.8118	54.8048
45	2.4877	-0.6843	0.2033	1.4356	0.0605	2.7014	-0.1654	-0.2341	0.3245	0.4891	0.1484	0.1629	-0.6814	0.0005	0.054	0.6417	0.1212	-0.0097	0.6	-0.1812	0.5228	3.4482	19.2365	55.6972
46	2.3976	-1.632	-1.6659	5.0595	2.4244	4.4491	-0.0311	-0.4575	0.2516	0.9618	0.017	0.14	-0.0385	-0.2598	0.0502	0.5738	0.1437	0.0433	0.8824	-0.1317	0.5367	-11.2475	14.1025	67.6508
47	1.4197	1.3584	-1.2968	1.421	-1.2939	5.2424	0.5162	-0.4574	0.4774	0.4248	-0.4716	0.2792	0.1582	-0.3391	-0.0231	0.7527	0.1534	-0.008	1.1258	-0.1678	0.6716	-15.2529	7.0577	69.3039
48	1.84	-1.0146	-1.6327	3.729	2.0533	1.8542	0.1363	-0.2121	0.4113	-0.0133	-0.2131	0.4221	-0.081	-0.6213	0.1043	0.4009	0.0467	-0.038	0.8436	-0.145	0.5592	-10.6212	-0.767	48.8296
49	6.4197	-2.1468	0.2423	5.6615	0.6954	4.6027	0.2953	0.2752	-0.2408	0.287	-0.0081	-0.1977	0.6617	-0.133	-0.2718	0.5872	-0.131	-0.1328	0.4596	-0.0209	0.5041	10.4279	-44.0869	52.8809
50	1.7487	0.8322	-0.2477	3.3156	-1.6297	3.1438	-0.1551	0.3846	-0.0101	-0.176	0.1968	-0.0089	0.3133	-0.0699	0.0064	0.4297	-0.0647	0.0039	0.5325	-0.082	0.4853	1.0108	-31.2184	35.0943
51	0.7828	0.1715	-0.1601	3.0762	0.6903	0.9646	0.0465	-0.0582	0.0025	0.0115	-0.1751	0.5115	0.0828	-0.4562	0.1304	0.3284	-0.0157	-0.0076	0.7294	-0.0431	0.4617	-11.8695	-24.0226	43.2244
52	2.3322	-0.6982	0.7691	1.3479	0.4851	1.3044	-0.0991	-0.1253	0.3967	0.0953	0.0236	0.2322	-0.449	-0.0825	0.0907	0.7062	-0.0255	0.0513	0.4354	-0.087	0.443	24.9392	23.4936	73.1609
53	1.1562	-0.3317	0.3183	2.0922	0.1637	1.5298	-0.0942	-0.3239	-0.0039	0.424	-0.0169	0.0721	-0.1926	0.0683	0.1085	0.5085	-0.0088	0.0712	0.4615	-0.0276	0.2391	35.1169	7.6346	84.0628
54	4.5902	-0.4306	-0.6485	5.1932	-0.0688	3.9355	0.0492	0.4348	-0.7842	-0.6479	-0.0177	-0.23	0.2747	-0.0791	-0.036	0.6391	-0.0305	0.0246	0.4651	0.0129	0.3769	47.0517	-45.9257	56.7445
55	8.2665	2.0005	0.4888	4.3957	-3.9716	4.2286	0.1601	-0.7398	-0.2496	-0.007	-0.031	-0.8505	0.1403	0.3867	-0.0811	0.5637	0.0303	-0.08	0.3857	0.0766	0.2694	54.1936	-39.6785	62.3415
56	8.1867	1.7299	0.3925	6.4395	2.3035	6.4427	0.171	-0.1913	-0.2896	0.2005	-0.1802	-0.0655	0.4238	0.1419	-0.0426	0.376	0.0297	0.0588	0.1879	0.0623	0.2747	48.3527	-42.0514	64.029
57	2.8368	-1.1407	0.0697	2.1207	-1.4789	3.9427	-0.4625	-0.636	0.0163	0.3595	0.2326	-0.2019	0.1011	-0.3366	0.254	0.5459	-0.069	-0.031	0.2608	-0.0266	0.2812	32.9483	-39.2038	72.4952
58	3.5703	3.3451	1.3343	3.6976	-0.1692	6.0012	-0.3563	1.1273	-0.6932	-1.1271	0.506	0.1409	0.0944	-0.4415	-0.3515	0.5828	0.051	-0.067	0.6805	-0.0139	0.5923	23.0025	-23.3602	50.493
59	1.5706	0.3679	0.2719	3.8153	-1.0873	1.2369	0.0022	-0.1698	-0.1182	0.1446	0.0516	0.7578	0.3116	-0.3411	-0.0409	0.4701	-0.0748	0.0703	0.4212	-0.0053	0.3523	24.2489	-34.5494	69.1793
60	4.5343	1.3286	-2.9203	1.2069	-0.0158	2.9235	-0.2295	0.0459	0.2666	0.5293	0.0376	0.8113	0.5841	-0.4616	0.1706	0.6324	-0.0309	0.0774	0.7608	0.0271	0.5049	19.865	-30.1693	84.3135
61	0.36	-0.2915	-0.1773	4.4598	-0.5138	1.1111	0.0508	-0.2101	0.0284	0.4674	0.0921	0.0064	0.007	0.056	-0.1213	0.5227	-0.0794	0.0266	0.4539	-0.048	0.2569	34.561	-15.4727	77.1896
62	5.8462	-1.8076	-0.1897	8.9029	-0.9767	7.1582	-0.2383	-0.0323	-0.1577	0.1888	0.1926	-0.0814	0.4268	-0.1168	0.0338	0.3976	-0.0842	0.0369	0.3841	-0.0158	0.3763	-0.2372	-37.4503	15.9434
63	3.1498	1.5485	-0.2236	3.1351	-0.0233	3.6982	-0.2276	0.0977	-0.0583	-0.2016	0.3337	-0.0853	-0.0325	0.1771	-0.0982	0.3092	0.1141	-0.022	0.2611	-0.0805	0.4457	3.9581	-22.5	2.7468
64	1.7108	0.1268	0.8936	2.1945	0.8099	2.0656	-0.014	0.3746	0.0564	-0.5703	0.1129	-0.0706	0.1745	0.2032	-0.1009	0.4435	-0.0337	-0.0044	0.4244	0.0058	0.3858	4.6001	-20.4318	-5.793
65	1.3917	-1.6659	0.0962	3.1599	-2.5268	6.134	0.3308	0.4005	0.2252	-0.4134	-0.2983	-0.021	-0.7016	0.3711	-0.0264	0.673	-0.1371	-0.05	0.5736	0.0626	0.5367	-5.9934	-11.4441	-14.9577

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'L' and (resid 382 through 442 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 3 through 71 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 72 through 107 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 108 through 163 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 164 through 296 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 297 through 408 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 409 through 442 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 3 through 98 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 99 through 241 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 242 through 381 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 382 through 442 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 2 through 30 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 31 through 66 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 67 through 107 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 108 through 138 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 139 through 201 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 202 through 241 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 242 through 340 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 341 through 381 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 382 through 442 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 3 through 98 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 99 through 241 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 242 through 408 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 409 through 442 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 3 through 107 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 108 through 201 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 202 through 442 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 3 through 107 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 108 through 241 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 242 through 340 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 341 through 381 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 382 through 442 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 3 through 30 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 31 through 65 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 66 through 107 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 108 through 201 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 202 through 241 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 242 through 340 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 341 through 380 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 381 through 442 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 3 through 45 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 46 through 87 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 88 through 138 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 139 through 177 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 178 through 241 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 242 through 340 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 341 through 381 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 382 through 442 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 3 through 107 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 108 through 201 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 202 through 442 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 2 through 201 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 202 through 442 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 3 through 30 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 31 through 57 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 58 through 107 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 108 through 138 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 139 through 163 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 164 through 340 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 341 through 380 )
61	X-RAY DIFFRACTION	61	chain 'K' and (resid 381 through 442 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 2 through 98 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 99 through 161 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 162 through 340 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 341 through 381 )

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