PDB-4is4: The glutamine synthetase from the dicotyledonous plant M. truncat...

Basic information

• Entry: Database: PDB / ID: 4is4
• Title: The glutamine synthetase from the dicotyledonous plant M. truncatula is a decamer
• Components: Glutamine synthetase
• Keywords: LIGASE / decamer dicotyledonous

Function / homology

Function:

glutamine synthetase / glutamine biosynthetic process / glutamine synthetase activity / ATP binding / cytoplasm

Domain/homology:

Glutamine synthetase, N-terminal domain / Glutamine synthetase/guanido kinase, catalytic domain / Glutamine synthetase, N-terminal conserved site / Glutamine synthetase signature 1. / Glutamine synthetase, beta-Grasp domain / Creatine Kinase; Chain A, domain 2 / Glutamine synthetase, glycine-rich site / Glutamine synthetase putative ATP-binding region signature. / Glutamine synthetase, N-terminal domain / Glutamine synthetase, N-terminal domain superfamily / Glutamine synthetase, catalytic domain / Glutamine synthetase, catalytic domain / Glutamine synthetase, catalytic domain / Glutamine synthetase/guanido kinase, catalytic domain / Ubiquitin-like (UB roll) / Roll / 2-Layer Sandwich / Alpha Beta

Component:

Glutamine synthetase

• Biological species: Medicago truncatula (barrel medic)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.35 Å
• Authors: Seabra, A.R. / Carvalho, H. / Pereira, P.J.B.

Citation

Journal: Acta Crystallogr D Biol Crystallogr / Year: 2014
Title: The structures of cytosolic and plastid-located glutamine synthetases from Medicago truncatula reveal a common and dynamic architecture.
Authors: Eva Torreira / Ana Rita Seabra / Hazel Marriott / Min Zhou / Óscar Llorca / Carol V Robinson / Helena G Carvalho / Carlos Fernández-Tornero / Pedro José Barbosa Pereira /
Abstract: The first step of nitrogen assimilation in higher plants, the energy-driven incorporation of ammonia into glutamate, is catalyzed by glutamine synthetase. This central process yields the readily metabolizable glutamine, which in turn is at the basis of all subsequent biosynthesis of nitrogenous compounds. The essential role performed by glutamine synthetase makes it a prime target for herbicidal compounds, but also a suitable intervention point for the improvement of crop yields. Although the majority of crop plants are dicotyledonous, little is known about the structural organization of glutamine synthetase in these organisms and about the functional differences between the different isoforms. Here, the structural characterization of two glutamine synthetase isoforms from the model legume Medicago truncatula is reported: the crystallographic structure of cytoplasmic GSII-1a and an electron cryomicroscopy reconstruction of plastid-located GSII-2a. Together, these structural models unveil a decameric organization of dicotyledonous glutamine synthetase, with two pentameric rings weakly connected by inter-ring loops. Moreover, rearrangement of these dynamic loops changes the relative orientation of the rings, suggesting a zipper-like mechanism for their assembly into a decameric enzyme. Finally, the atomic structure of M. truncatula GSII-1a provides important insights into the structural determinants of herbicide resistance in this family of enzymes, opening new avenues for the development of herbicide-resistant plants.

#1: Journal: Acta Crystallogr.,Sect.F / Year: 2009
Title: Crystallization and preliminary crystallographic characterization of glutamine synthetase from Medicago truncatula.
Authors: Seabra, A.R. / Carvalho, H. / Pereira, P.J.

History

Deposition	Jan 16, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 9, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 24, 2014	Group: Database references
Revision 1.2	Sep 20, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

Assembly

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

Summary:

• 416 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	415,504	10
Polymers	415,504	10
Non-polymers	0	0
Water	17,457	969

1

Summary:

• Idetical with deposited unit
• defined by author&software

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	36110 Å2
ΔGint	-174 kcal/mol
Surface area	119020 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	99.335, 101.672, 188.084
Angle α, β, γ (deg.)	90.00, 103.69, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

A B C D E F G H I J
Glutamine synthetase

Details:

Mass: 41550.441 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Medicago truncatula (barrel medic) / Gene: MTR_6g071070 / Production host: Escherichia coli (E. coli) / References: UniProt: O04998, glutamine synthetase

#2: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 969 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.22 ų/Da / Density % sol: 44.62 %
• Crystal grow: Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 7.4 ; Details: 0.12 M triammonium citrate, 9.2% PEG3350, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 287K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-2 / Wavelength: 0.933 Å
• Detector: Type: ADSC QUANTUM 4 / Detector: CCD / Date: Feb 17, 2006
• Radiation: Monochromator: Diamond (111), Ge(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.933 Å / Relative weight: 1
• Reflection: Resolution: 2.35→101 Å / Num. all: 0 / Num. obs: 149655 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.3 % / R_merge(I) obs: 0.077 / Net I/σ(I): 19.2
• Reflection shell: Resolution: 2.35→2.48 Å / Redundancy: 5.6 % / R_merge(I) obs: 0.338 / Mean I/σ(I) obs: 4 / % possible all: 96.8

Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.8.1_1168)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2D3A

2d3a

Resolution: 2.35→96.511 Å / SU ML: 0.26 / σ(F): 1.34 / Phase error: 23.09 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2166	7518	5.03 %	RANDOM
Rwork	0.1746	-	-	-
obs	0.1767	149449	98.69 %	-
all	-	0	-	-

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

Refinement step

Cycle: LAST / Resolution: 2.35→96.511 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23940	0	0	969	24909

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	24607
X-RAY DIFFRACTION	f_angle_d	1.165	33517
X-RAY DIFFRACTION	f_dihedral_angle_d	12.797	8995
X-RAY DIFFRACTION	f_chiral_restr	0.07	3519
X-RAY DIFFRACTION	f_plane_restr	0.006	4365

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.35-2.377	0.2669	272	0.2239	4339	X-RAY DIFFRACTION	92
2.377-2.4049	0.2735	245	0.2106	4633	X-RAY DIFFRACTION	97
2.4049-2.4343	0.2646	246	0.198	4658	X-RAY DIFFRACTION	98
2.4343-2.4651	0.2379	248	0.1925	4675	X-RAY DIFFRACTION	98
2.4651-2.4975	0.2683	260	0.1983	4688	X-RAY DIFFRACTION	98
2.4975-2.5317	0.2798	247	0.1972	4741	X-RAY DIFFRACTION	99
2.5317-2.5679	0.2537	250	0.1964	4697	X-RAY DIFFRACTION	99
2.5679-2.6062	0.252	254	0.1823	4740	X-RAY DIFFRACTION	99
2.6062-2.647	0.2399	253	0.1872	4676	X-RAY DIFFRACTION	99
2.647-2.6904	0.2582	222	0.1956	4792	X-RAY DIFFRACTION	99
2.6904-2.7368	0.2922	238	0.1963	4775	X-RAY DIFFRACTION	99
2.7368-2.7865	0.2525	237	0.2011	4714	X-RAY DIFFRACTION	99
2.7865-2.8401	0.2652	262	0.2007	4735	X-RAY DIFFRACTION	99
2.8401-2.8981	0.2555	254	0.1939	4713	X-RAY DIFFRACTION	99
2.8981-2.9611	0.2688	264	0.1886	4705	X-RAY DIFFRACTION	99
2.9611-3.03	0.2551	256	0.1965	4760	X-RAY DIFFRACTION	99
3.03-3.1058	0.2555	286	0.1931	4750	X-RAY DIFFRACTION	99
3.1058-3.1898	0.2154	252	0.1826	4755	X-RAY DIFFRACTION	99
3.1898-3.2836	0.236	263	0.1878	4731	X-RAY DIFFRACTION	99
3.2836-3.3896	0.2275	281	0.1866	4732	X-RAY DIFFRACTION	99
3.3896-3.5108	0.2209	256	0.1866	4722	X-RAY DIFFRACTION	99
3.5108-3.6514	0.2455	233	0.1954	4780	X-RAY DIFFRACTION	99
3.6514-3.8175	0.2401	236	0.2165	4745	X-RAY DIFFRACTION	99
3.8175-4.0188	0.1812	233	0.1609	4729	X-RAY DIFFRACTION	99
4.0188-4.2706	0.1573	231	0.1373	4828	X-RAY DIFFRACTION	99
4.2706-4.6003	0.1671	252	0.121	4794	X-RAY DIFFRACTION	100
4.6003-5.0633	0.1717	249	0.1325	4821	X-RAY DIFFRACTION	99
5.0633-5.7959	0.1817	263	0.1423	4778	X-RAY DIFFRACTION	99
5.7959-7.3018	0.2134	262	0.1685	4837	X-RAY DIFFRACTION	99
7.3018-96.5927	0.1608	213	0.171	4888	X-RAY DIFFRACTION	98

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	7.9002	1.0281	-5.6635	2.722	2.696	8.6808	0.7241	-0.7074	1.2876	-0.0012	0.2945	-0.5679	-0.946	0.8513	-0.846	0.453	-0.055	-0.0508	0.4685	0.0378	0.4705	23.9044	19.7418	-54.3885
2	3.0389	-0.2656	-0.2628	2.6834	-0.3644	2.1326	0.0974	0.028	-0.3131	-0.2746	-0.0928	-0.0823	0.5643	0.1927	0.0133	0.3997	0.107	-0.0432	0.141	0.0435	0.2743	17.8966	5.7767	-72.7124
3	0.5551	-0.1475	-0.1741	1.0617	-0.2034	0.6244	0.2089	0.2118	-0.0394	-0.4166	-0.1699	-0.0774	0.3426	0.0984	-0.0297	0.4302	0.1298	-0.0138	0.1936	0.0251	0.2897	16.1674	13.574	-82.5856
4	8.0718	-1.576	0.8306	7.1693	-1.3746	3.5944	0.0282	-0.6305	-0.4593	-0.3281	0.3439	1.5211	0.3647	-0.7333	-0.2844	0.1777	-0.0283	-0.0167	0.2235	-0.0184	0.4424	-10.2029	27.9135	-70.0408
5	1.2585	-0.6212	-0.0097	1.8159	-0.0555	0.5168	0.1974	0.0585	-0.0235	-0.0678	-0.1373	-0.0259	0.0195	0.0358	-0.0774	0.213	0.0235	0.0068	0.0947	0.0246	0.2304	8.2251	27.5649	-74.4229
6	5.6253	-1.0676	-2.348	3.2491	1.043	3.5407	-0.0815	0.8858	-0.3556	-0.5471	-0.1323	1.0819	-0.0891	-0.6678	0.1614	0.2972	-0.024	-0.0897	0.2415	-0.031	0.4669	-5.0033	22.1112	-76.7388
7	5.5293	0.6115	0.0705	1.9668	0.3135	5.109	0.3461	0.6043	0.1339	-0.8762	-0.1686	-0.0401	0.3697	0.2603	-0.1414	0.6077	0.1839	-0.0163	0.3056	0.0705	0.3394	10.4022	23.3017	-101.0041
8	5.9941	1.1173	-0.1911	1.8904	-2.0988	5.4656	0.2473	-0.0169	-0.3234	0.0334	0.1762	0.6843	-0.0953	-0.929	-0.3304	0.551	-0.0027	-0.1331	0.4393	0.0749	0.5551	-0.2213	25.5872	-97.5983
9	1.7097	-0.017	0.2404	2.1349	-1.581	2.0138	0.2993	0.0828	0.3705	-0.6695	-0.1054	0.3813	0.1233	-0.1748	-0.0896	0.6206	0.1593	-0.0453	0.1609	0.0494	0.3855	9.2234	21.987	-95.6073
10	3.6325	1.432	3.9747	9.674	-2.8435	7.9163	-0.2329	1.5436	1.7114	-0.4829	-0.2674	-0.5443	-0.2965	0.9605	0.4268	0.4918	-0.1095	0.0672	0.5192	0.0026	0.3992	24.9507	27.9101	-39.3861
11	1.5628	-0.4541	0.7612	1.1749	0.3134	2.0181	0.165	-0.0961	-0.239	0.1543	0.0206	-0.0601	0.9871	0.703	-0.0663	0.537	0.1974	-0.0921	0.3126	0.0425	0.3505	26.7708	1.6862	-37.7397
12	3.4462	0.385	0.7351	0.5631	-0.1475	3.2396	0.1044	-0.0865	-0.2097	-0.0231	0.0555	0.1255	0.4231	-0.1688	-0.1511	0.2679	-0.0057	-0.0122	0.1097	0.0704	0.2791	10.3587	7.2989	-57.2904
13	1.4724	-0.0286	0.292	0.5619	0.089	1.4485	0.146	-0.2346	-0.3646	0.1311	0.1001	0.1619	0.8594	-0.0496	-0.0685	0.437	0.0296	-0.09	0.1178	0.1022	0.3025	13.5662	3.0315	-48.2661
14	1.8129	-0.5002	-0.5129	3.4914	0.7007	1.3851	0.2438	0.5105	-0.8315	-0.177	0.0097	0.0141	0.9952	0.0801	0.1169	1.5662	0.5444	-0.1837	0.5151	-0.1177	0.754	26.1963	-14.1243	-58.9914
15	2.7272	-0.3891	-1.3465	1.7685	1.0126	1.0573	0.084	0.0461	-0.8878	-0.0214	-0.2764	-0.5105	0.9432	0.5783	0.1088	1.4972	0.6638	-0.1293	0.2099	0.1794	0.5943	27.8388	-13.4232	-48.7171
16	6.1541	-0.1461	3.6152	8.032	1.393	7.0551	0.1266	1.0109	-0.2712	-0.8939	0.2745	-0.3811	0.1387	0.7931	-0.3084	0.5258	-0.063	0.1114	0.3442	-0.0106	0.326	20.7337	44.2494	-41.3749
17	1.3254	-0.0258	0.0761	1.686	-0.8205	2.4937	0.0135	-0.2508	0.218	0.1552	0.0237	-0.2341	-0.0695	0.3317	-0.0414	0.2005	-0.1046	-0.0108	0.3077	-0.0873	0.3014	22.4871	41.7983	-20.9635
18	5.114	1.3524	0.7725	2.643	-1.2564	1.0779	0.0469	-0.6877	0.6231	0.3828	0.1065	0.2253	-0.3563	0.0265	-0.1907	0.3008	-0.1344	-0.0112	0.3853	-0.0785	0.2934	16.9589	43.4203	-13.2185
19	2.1526	-0.0086	-0.0273	2.1696	-0.0411	0.8391	0.0158	-0.2375	0.0281	0.18	0.2552	-0.3059	-0.2047	0.4006	-0.2985	0.183	-0.0675	-0.0315	0.3395	-0.0443	0.2567	22.0917	39.0874	-17.6142
20	3.262	-0.9873	2.4836	1.0833	0.2106	2.9361	0.1378	-0.2788	-0.1239	0.301	0.0372	-0.3818	0.2988	0.174	-0.1804	0.2094	-0.063	-0.0438	0.4584	0.0437	0.2137	27.9411	24.4936	-12.3516
21	5.6979	1.5611	-1.4537	3.6413	0.9513	4.2938	0.0795	-0.3263	-0.21	0.3817	-0.1159	1.2249	0.5617	-0.3235	0.0072	0.2613	-0.1152	0.0302	0.3506	0.0333	0.3606	1.2821	13.9312	-27.8046
22	2.2448	1.3233	0.5849	2.6787	0.6102	2.045	0.0609	-0.1624	0.1681	0.0379	-0.0622	0.0319	0.2618	0.0424	-0.0048	0.2031	-0.0303	-0.0153	0.2489	0.0287	0.1986	18.4818	17.569	-30.1907
23	1.043	0.8788	1.5007	1.6965	0.482	4.6514	-0.0099	0.0114	0.0961	0.0564	-0.0898	-0.2145	-0.1028	0.3412	0.1187	0.1241	-0.0579	-0.0097	0.2438	-0.0295	0.2378	19.0624	29.4222	-23.6898
24	5.09	2.2868	-1.5993	3.8871	-1.6052	6	0.1976	-0.9331	-0.3901	0.7444	-0.3018	0.2408	0.6261	-0.174	0.0827	0.3448	-0.0953	-0.0167	0.4744	-0.0055	0.2853	7.2442	17.3672	-20.417
25	6.732	0.2343	0.4494	7.026	-2.5397	2.516	-0.0832	0.1207	-0.8756	0.3546	-0.258	-0.5586	0.8923	0.2685	0.2947	0.476	0.0871	-0.1065	0.5287	0.0379	0.3798	34.6317	12.0097	-7.3073
26	5.5872	-4.4839	0.0416	3.8848	0.3602	0.5759	-0.1528	-0.067	-1.5656	-0.3932	-0.0747	0.9723	1.0197	-0.8093	-0.1139	0.8663	-0.2532	-0.0442	0.7443	0.0894	0.9183	22.5773	13.7081	-10.4423
27	5.7669	2.282	-1.5327	8.7667	-0.0522	3.1599	-0.3842	-1.1054	-0.5532	1.4034	0.2878	0.0557	0.1051	-0.0092	0.0488	0.3697	0.03	0.0297	0.5099	-0.0092	0.2008	28.7172	21.291	-3.2587
28	2.5785	0.0509	0.3742	2.7829	0.5456	2.9474	0.0364	0.0711	0.1912	0.0235	-0.0526	-0.0286	-0.5671	0.1388	-0.0365	0.5165	-0.1224	0.0458	0.1585	0.0056	0.3369	10.4235	62.0679	-50.5994
29	0.9022	-0.2732	-0.0439	0.6386	-0.2192	0.4651	0.0681	-0.5183	0.2378	-0.0159	0.0026	-0.0453	-1.0905	0.044	0.0152	0.903	-0.2292	0.0713	0.0164	-0.163	0.3509	12.54	67.1236	-36.3377
30	4.6001	0.6337	-0.6565	4.0504	-2.6074	3.6069	0.0533	-0.2455	-0.5342	0.178	0.7176	0.929	0.0381	-0.7793	-0.505	0.1786	-0.0535	0.0805	0.2942	0.076	0.505	-5.1601	41.7796	-26.7127
31	0.5763	-0.0637	-0.2309	0.3141	-0.4671	0.8291	0.1079	-0.1684	0.0683	0.1058	-0.0262	-0.111	-0.3403	0.1434	-0.0796	0.3094	-0.1038	0.0352	0.2061	-0.0351	0.27	11.1673	49.6937	-31.9077
32	7.2962	-1.034	-4.9222	5.7723	-0.7842	3.8018	0.305	-0.6443	0.5848	0.4353	0.2863	0.5552	-0.7291	-0.093	-0.5692	0.2556	0.0017	0.0408	0.2687	0.023	0.374	-2.5217	51.1221	-26.9631
33	2.0429	-1.2638	0.3362	8.1799	-1.3546	7.7569	-0.1405	-0.1573	-0.008	0.2569	0.7529	-0.4307	-0.2923	1.4282	-0.4535	0.5941	-0.1851	0.0229	0.6705	-0.3583	0.3784	21.2276	66.3254	-18.8153
34	6.8267	1.6399	4.0517	3.9507	1.4372	7.7853	0.2253	-1.5952	0.1771	0.7892	-0.233	-0.2344	-0.9194	-0.6568	0.0473	0.9102	-0.1167	0.069	0.6663	-0.0763	0.4528	13.8468	69.0473	-13.953
35	5.656	0.8476	-1.5103	0.5626	-1.0217	2.0456	-0.4925	-1.0866	0.8258	0.965	-0.1964	0.5574	-0.27	-0.4349	0.3033	1.0778	0.0397	-0.005	0.3862	-0.1884	0.4701	11.6162	75.225	-22.9986
36	9.1419	2.894	-2.8748	8.4756	-2.4871	2.0287	0.0779	-0.9022	-0.2934	1.0336	-0.4732	-0.4097	0.1522	0.6339	0.5031	0.3706	-0.012	-0.0402	0.3362	0.0054	0.363	19.1507	31.4201	-65.6249
37	1.9291	0.0393	0.2593	1.9266	0.0108	1.8715	0.0959	0.174	0.2417	-0.2234	0.0119	0.031	-0.2899	0.0346	-0.0841	0.2694	0.0092	0.051	0.1164	0.0466	0.2384	7.5184	45.0009	-81.7555
38	0.8779	0.8113	0.2928	1.8298	-0.471	0.685	0.0046	-0.0671	0.491	-0.2783	0.1098	0.0567	-0.9715	0.0677	-0.231	0.6832	-0.1079	0.1066	0.0705	0.0671	0.4703	6.212	63.4814	-76.5012
39	7.2681	-0.5145	-0.4931	7.8196	4.6612	3.2096	0.0943	-0.232	-0.2272	0.0802	-0.5193	0.6837	-0.4222	-1.2029	0.4147	0.395	0.0353	0.0814	0.4349	0.0696	0.2791	-12.1762	50.1578	-52.943
40	0.2975	0.0514	-0.0614	0.0112	0.1467	1.4082	0.1131	-0.0097	0.1471	0.0754	0.0405	0.0574	-0.4153	0.0675	-0.1292	0.3318	-0.0142	0.08	0.1297	0.0339	0.2833	4.804	53.61	-60.6103
41	2.4671	-2.3423	0.433	4.8943	0.7947	7.4651	-0.0086	-0.2345	0.6736	-0.1723	0.0259	0.1333	-1.1103	-1.3746	-0.0511	0.4092	0.0981	0.0612	0.423	0.0538	0.3965	-9.5874	54.4546	-61.8823
42	2.6505	0.6141	-0.2686	4.2598	1.2736	3.0986	-0.0582	0.0914	1.3282	-0.5682	0.1688	1.1942	-1.3556	-0.4694	-0.1951	1.1216	0.082	0.1192	0.3723	0.1053	0.7527	3.7609	74.9635	-73.5194
43	3.8079	-0.5184	-1.0875	3.9635	0.5892	4.22	-0.2031	0.669	1.1553	-0.6644	0.0019	0.3209	-1.0682	-0.1197	-0.117	0.8344	0.0349	0.1391	-0.0921	0.4489	0.692	1.4176	70.1058	-81.5839
44	7.3707	-2.7679	2.6135	8.3915	-1.6262	5.3118	-0.2501	-0.8847	-1.9951	0.3505	0.6011	1.0229	0.4246	-0.6973	-0.2962	0.4845	-0.099	0.1179	0.4669	0.0895	0.4564	-48.6098	33.3716	-38.4966
45	2.8049	-0.4446	0.6337	2.066	0.6126	3.1581	0.0205	0.1897	0.3963	-0.373	-0.0121	0.3009	-0.515	-0.3562	-0.042	0.3316	0.1692	0.0107	0.3248	0.0712	0.3079	-50.1599	50.3149	-55.543
46	0.6634	0.2621	0.0658	1.6867	0.0399	0.5787	0.0078	0.517	0.175	-0.2382	-0.0111	0.3683	-0.4065	-0.6427	0.0317	0.3596	0.1682	-0.0272	0.625	0.1546	0.3248	-52.5989	44.2818	-66.4647
47	1.0709	-0.8302	-0.7541	2.7506	0.5396	1.9226	0.0345	0.1904	-0.0093	-0.1833	0.0436	-0.0681	-0.074	-0.3205	-0.0951	0.1532	-0.0527	0.0131	0.2636	0.038	0.1568	-38.5843	29.2861	-65.1
48	3.6818	-0.6241	-4.4442	4.5604	2.6685	7.0079	0.2168	0.5991	0.3544	-0.7154	0.1552	-0.5098	-0.5717	-0.1623	-0.3298	0.2757	-0.0017	0.083	0.3017	0.1412	0.3397	-31.2143	35.288	-70.9893
49	2.9052	-0.5437	-1.9271	5.1651	-1.7799	2.9016	-0.1586	1.357	-0.3257	-1.6764	-0.1824	0.466	0.4343	-0.7752	0.1735	0.7357	0.1209	-0.131	1.423	0.0017	0.4352	-57.5736	35.5476	-87.2032
50	7.7486	3.2421	3.587	9.1069	3.804	7.4126	-0.0975	2.11	-0.6175	-0.6014	0.1361	-1.2559	-0.5948	-0.1568	-0.2095	0.6243	0.0228	0.0174	1.0464	-0.0231	0.5167	-47.3426	37.5758	-83.3027
51	1.5734	1.1462	-0.0679	3.228	0.9094	0.3866	-0.3527	0.7142	0.4558	-1.2643	0.2227	0.3591	-0.8281	-0.1259	0.2771	0.7618	0.2464	-0.0706	1.1829	0.3381	0.2151	-54.3672	46.3127	-81.8453
52	2.849	0.1337	0.1946	3.6153	0.4316	1.4743	0.0984	0.0815	0.0188	-0.1517	0.0353	0.142	0.0883	-0.3813	-0.0838	0.2407	-0.1329	-0.0675	0.3644	0.0637	0.1944	-46.2666	16.4858	-69.1765
53	0.5988	0.026	0.5154	0.6839	-0.0264	0.5111	0.0002	-0.0093	-0.2469	-0.2774	0.1437	0.0934	0.3488	-0.1079	-0.1137	0.4842	-0.2396	-0.0771	0.3618	-0.0203	0.2555	-44.2186	1.7429	-71.9821
54	5.8592	0.5625	-0.4571	7.7413	-4.1073	5.6648	0.0217	0.21	0.0618	-0.6342	-0.5752	-0.9781	0.4932	1.1669	0.5147	0.2937	-0.0527	0.0785	0.4482	0.0466	0.3209	-16.1774	4.3026	-55.7335
55	1.1724	-0.1673	0.2465	0.5269	-0.4081	0.8626	0.0602	-0.04	-0.233	-0.1023	-0.0008	0.127	0.4129	-0.2003	-0.0639	0.318	-0.1273	-0.0254	0.2368	-0.0038	0.2125	-34.8927	1.7516	-56.5933
56	8.4719	-4.5742	-0.72	5.0624	-1.0256	8.2138	0.3633	0.5909	-0.5899	-0.4707	-0.618	-0.0624	0.9598	0.7793	0.1096	0.333	-0.0658	-0.0541	0.4278	-0.0116	0.2165	-22.2369	1.3133	-63.468
57	5.4593	-0.99	-0.8853	6.4559	0.5877	3.9546	0.4052	-0.1088	-1.6441	0.3965	-0.316	0.289	1.553	0.1221	0.1069	1.1342	-0.1737	-0.2465	0.4222	-0.037	0.6925	-42.5201	-21.1085	-70.2027
58	3.322	-0.3956	-1.8856	8.2428	-2.7949	2.1885	0.0493	-0.3386	-0.6179	0.9924	-0.5027	-1.006	0.0286	1.0377	0.1207	0.9901	-0.0395	-0.4311	0.6347	-0.0887	0.7929	-33.1244	-13.0487	-70.435
59	4.4831	-0.3369	1.5152	1.562	-1.0777	1.698	0.1795	0.6804	-0.8355	-0.9001	0.3794	-0.4575	0.5345	0.2903	-0.4407	0.7086	-0.2413	-0.065	0.3686	-0.1425	0.354	-41.1355	-12.1396	-78.9019
60	4.6018	0.3389	-0.1244	2.153	0.5433	6.9272	0.2681	0.0352	0.3453	0.4388	-0.1268	0.7729	-0.4327	-0.6367	-0.1556	0.2969	-0.0514	-0.0064	0.503	0.0113	0.3373	-44.7961	8.2789	-48.2787
61	2.5693	-0.3064	-0.2578	1.471	-0.1055	0.8696	-0.1927	-0.2418	-0.5615	-0.0445	0.1946	0.1307	0.6587	-0.2521	-0.0002	0.457	-0.1878	0.0088	0.2425	0.0609	0.2872	-37.1703	-10.6162	-44.3771
62	3.5203	0.9754	0.8523	2.7483	-1.4506	1.374	-0.0636	0.5279	-0.9014	-0.5594	-0.0021	-0.1952	1.0074	0.062	0.1837	0.6325	-0.1078	0.0137	0.1542	0.0017	0.3769	-30.1149	-16.1026	-47.9908
63	1.1577	0.0174	0.2155	1.1848	-0.1508	0.3724	-0.0933	-0.3434	-0.5162	-0.0067	0.0274	0.1057	0.6259	-0.1285	-0.0141	0.6309	-0.073	0.085	0.3099	0.1415	0.4166	-33.102	-15.3169	-33.6267
64	5.2773	1.8394	0.0241	4.6325	2.9631	7.1729	-0.0665	-0.2859	-0.069	-0.086	0.7397	-0.7584	0.0108	1.7441	-0.3652	0.2369	0.0112	0.0001	0.5462	-0.1156	0.3407	-11.8859	8.6473	-28.0166
65	1.51	0.1103	-0.0057	1.3921	1.338	1.4032	-0.0913	-0.1836	-0.1988	0.121	0.0433	0.0423	0.2749	0.045	0.0642	0.2254	-0.0245	-0.0011	0.258	0.0768	0.1817	-29.2568	1.2635	-27.5021
66	7.7582	-1.5448	4.4646	6.4953	1.4472	3.467	0.1684	-0.6424	-0.7587	0.4927	0.3532	-0.6454	0.7411	0.5281	-0.4404	0.2844	0.0403	0.0131	0.512	0.0672	0.3659	-15.1005	-1.1197	-28.3804
67	4.5986	2.2825	-1.7864	5.8311	-2.5521	3.2168	0.2329	-0.9647	-0.238	0.7605	0.1763	0.4937	0.8475	-0.7021	-0.3573	0.9617	0.0917	0.057	0.8781	0.3341	0.5929	-35.1476	-18.3166	-12.6033
68	4.0332	1.2287	-2.1911	6.0425	-4.3747	9.3466	-0.0025	-0.9448	-0.5061	0.202	0.4821	0.7914	0.6584	0.4229	-0.5286	0.9661	-0.0442	-0.0873	0.6926	0.1905	0.635	-25.05	-20.756	-15.2874
69	4.3846	3.8879	-0.9034	3.7891	-1.0814	0.4301	0.2708	-0.6519	-1.028	0.759	-0.3238	-0.2906	1.3534	0.5424	-0.0398	1.0699	0.139	0.1074	0.4151	0.252	0.6063	-27.6883	-25.2386	-22.8061
70	2.1943	0.6314	-0.7786	3.2096	0.3099	3.7213	0.0653	0.0596	-0.0339	-0.008	-0.0651	0.1253	0.2941	0.1325	-0.0438	0.2498	-0.0261	0.0063	0.2971	0.1049	0.1766	-33.5551	6.3771	-14.7681
71	0.8482	0.3565	-0.329	1.7774	-0.288	1.6892	0.0816	-0.2153	0.0197	0.4636	-0.0808	0.2184	0.0174	0.0766	-0.02	0.2846	-0.0706	0.0387	0.3506	0.0302	0.1717	-34.241	16.6376	-3.5994
72	3.3445	1.3717	0.1478	4.8693	-0.5016	2.3801	-0.2191	0.09	0.2893	-0.1241	-0.2005	-1.2873	-0.1651	0.7685	0.206	0.2082	-0.1012	0.0665	0.4071	0.1281	0.5853	-17.1263	36.1413	-22.7277
73	0.5994	0.1209	0.057	2.4207	-0.3953	0.8006	0.0609	-0.1328	0.0981	0.0752	-0.0945	0.0808	-0.0757	0.0211	0.0235	0.1441	-0.0474	0.0143	0.2786	0.046	0.1708	-33.3989	28.6757	-17.0298
74	5.6148	3.5743	2.1409	3.8599	0.923	0.9377	0.2611	-0.7363	0.5116	0.5258	-0.7384	-0.3392	-0.1214	0.3467	0.4077	0.232	-0.1587	-0.0741	0.5082	0.1441	0.359	-19.6696	31.6587	-14.096
75	9.4834	1.6933	1.5409	8.2994	-1.6643	1.8479	0.1993	-0.5458	1.0756	1.0125	0.3001	0.9121	-1.2465	-0.1345	-0.4854	1.0661	-0.1694	0.2139	0.484	-0.0645	0.3983	-42.5481	32.8339	5.6425
76	1.9023	1.3511	0.6145	2.1793	0.1084	0.292	0.3077	-0.5902	0.7687	1.1709	-0.4073	0.4342	-0.7755	-0.0012	-0.0557	1.9816	-0.5756	0.1307	0.5319	-0.1783	0.6121	-33.8904	35.6935	8.5322
77	0.4813	0.1394	-0.7075	1.9982	-1.0027	1.3472	0.3835	-0.4698	0.4119	1.4964	-0.3798	0.0089	-0.607	0.3298	-0.0251	1.0211	-0.4653	0.0917	0.4828	0.1606	0.1136	-31.9588	24.913	9.5415
78	6.0351	-0.9438	1.8659	7.3664	-0.8853	2.0916	0.3331	0.743	-0.9017	-0.6077	-0.3364	0.228	0.8222	-0.511	0.097	0.3195	-0.1004	-0.0642	0.4094	-0.0219	0.2292	-43.8947	23.2268	-25.4429
79	2.936	-0.0175	0.2349	3.4835	-0.6713	2.5526	0.0548	-0.1594	0.1683	0.2423	-0.0696	-0.1574	-0.2735	-0.0148	0.0025	0.2178	-0.0321	0.0662	0.2626	-0.0184	0.1536	-41.2438	45.1464	-15.8596
80	1.2141	-0.3593	-0.0142	0.5127	-0.5834	1.2227	0.1188	-0.1063	0.1239	0.0441	0.0269	-0.0884	-0.3472	-0.0822	-0.1095	0.2721	-0.0563	0.0788	0.3242	-0.0157	0.2247	-43.5186	46.7769	-18.7596
81	3.6524	-2.2982	-0.242	2.9942	0.4497	1.7541	0.376	0.0042	0.1733	-0.0853	-0.192	0.1739	-0.6122	-0.5913	-0.2431	0.3524	0.0211	0.0859	0.2162	0.0338	0.2269	-49.515	58.7496	-28.4827
82	4.766	0.9349	0.1615	4.739	-1.9605	8.1516	0.0931	0.1745	0.2569	0.0457	-0.1873	-0.3904	-0.8279	0.8976	0.1133	0.3098	-0.0758	0.1216	0.3441	-0.0174	0.2965	-24.8113	48.9324	-47.3114
83	0.7957	0.3381	-0.4058	0.2815	-0.0238	2.8252	0.1604	0.0362	0.1723	-0.0829	0.0051	0.0323	-0.2188	-0.2375	-0.1347	0.2169	0.0199	0.0598	0.2054	0.0317	0.2179	-41.7913	45.956	-39.7265
84	5.7762	3.7411	-2.5465	5.4759	-4.0233	8.7057	0.1913	0.0148	1.1394	0.0272	0.0805	0.0271	-1.1788	0.1697	-0.2646	0.4001	-0.0793	0.0796	0.2306	-0.0258	0.3077	-29.9952	54.0657	-40.3597
85	1.8944	0.4962	-0.8614	2.2431	1.0704	9.3492	0.2413	0.9711	0.515	-0.6789	-0.1403	0.4276	-0.9686	-1.0343	-0.0744	0.7672	0.2719	0.139	0.5571	0.0504	0.5388	-58.8762	64.1822	-36.5885
86	2.5413	0.3104	-0.0355	2.9361	1.5274	3.6691	0.0637	0.8285	0.7513	-1.2974	-0.2061	-0.0924	-0.8558	0.2504	0.0184	1.0809	0.2761	0.2586	0.6639	0.1715	0.5181	-51.2627	69.7885	-36.6741
87	5.2556	-1.6043	0.8731	2.8358	0.3001	2.1007	0.0339	-0.0324	1.1185	0.2038	0.1553	-0.5782	-1.3331	-0.1396	-0.1637	0.73	0.048	0.192	0.3379	0.0149	0.3833	-49.7094	68.2795	-26.8596

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 18 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 19 through 79 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 80 through 135 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 136 through 155 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 156 through 228 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 229 through 248 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 249 through 281 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 282 through 318 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 319 through 356 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1 through 18 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 19 through 135 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 136 through 206 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 207 through 248 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 249 through 339 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 340 through 353 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1 through 18 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 19 through 52 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 53 through 79 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 80 through 106 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 107 through 135 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 136 through 155 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 156 through 206 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 207 through 228 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 229 through 248 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 249 through 276 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 277 through 339 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 340 through 356 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 1 through 79 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 80 through 135 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 136 through 155 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 156 through 228 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 229 through 247 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 248 through 261 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 262 through 339 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 340 through 356 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 1 through 18 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 19 through 106 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 107 through 135 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 136 through 155 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 156 through 228 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 229 through 248 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 249 through 339 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 340 through 356 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 1 through 18 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 19 through 79 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 80 through 135 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 136 through 228 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 229 through 248 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 249 through 275 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 276 through 339 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 340 through 356 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 1 through 79 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 80 through 135 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 136 through 155 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 156 through 228 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 229 through 248 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 249 through 275 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 276 through 339 )
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 340 through 356 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 1 through 18 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 19 through 52 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 53 through 79 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 80 through 135 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 136 through 155 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 156 through 228 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 229 through 248 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 249 through 263 )
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 264 through 339 )
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 340 through 356 )
70	X-RAY DIFFRACTION	70	chain 'I' and (resid 1 through 79 )
71	X-RAY DIFFRACTION	71	chain 'I' and (resid 80 through 135 )
72	X-RAY DIFFRACTION	72	chain 'I' and (resid 136 through 155 )
73	X-RAY DIFFRACTION	73	chain 'I' and (resid 156 through 228 )
74	X-RAY DIFFRACTION	74	chain 'I' and (resid 229 through 248 )
75	X-RAY DIFFRACTION	75	chain 'I' and (resid 249 through 261 )
76	X-RAY DIFFRACTION	76	chain 'I' and (resid 262 through 339 )
77	X-RAY DIFFRACTION	77	chain 'I' and (resid 340 through 356 )
78	X-RAY DIFFRACTION	78	chain 'J' and (resid 1 through 18 )
79	X-RAY DIFFRACTION	79	chain 'J' and (resid 19 through 79 )
80	X-RAY DIFFRACTION	80	chain 'J' and (resid 80 through 106 )
81	X-RAY DIFFRACTION	81	chain 'J' and (resid 107 through 135 )
82	X-RAY DIFFRACTION	82	chain 'J' and (resid 136 through 155 )
83	X-RAY DIFFRACTION	83	chain 'J' and (resid 156 through 228 )
84	X-RAY DIFFRACTION	84	chain 'J' and (resid 229 through 248 )
85	X-RAY DIFFRACTION	85	chain 'J' and (resid 249 through 262 )
86	X-RAY DIFFRACTION	86	chain 'J' and (resid 263 through 339 )
87	X-RAY DIFFRACTION	87	chain 'J' and (resid 340 through 356 )