PDB-9nm5: Crystal structure of human glutamine synthetase in complex with A...

Basic information

• Entry: Database: PDB / ID: 9nm5
• Title: Crystal structure of human glutamine synthetase in complex with ADP and phosphinothricin phosphate
• Components: (Glutamine synthetase) x 2
• Keywords: LIGASE / glutamine synthetase / glufosinate / ADP

Function / homology

Function:

intracellular ammonium homeostasis / protein palmitoylation / protein S-acyltransferase / Astrocytic Glutamate-Glutamine Uptake And Metabolism / protein-cysteine S-palmitoyltransferase activity / regulation of protein localization to nucleolus / regulation of sprouting angiogenesis / regulation of endothelial cell migration / glutamine synthetase / : / glutamine synthetase activity / Glutamate and glutamine metabolism / L-glutamate catabolic process / glial cell projection / response to glucose / positive regulation of erythrocyte differentiation / cellular response to starvation / ribosome biogenesis / cell body / angiogenesis / cell population proliferation / mitochondrion / extracellular exosome / ATP binding / metal ion binding / identical protein binding / nucleus / plasma membrane / cytoplasm / cytosol

Domain/homology:

: / Glutamine synthetase, N-terminal conserved site / Glutamine synthetase signature 1. / Glutamine synthetase, beta-Grasp domain / Glutamine synthetase, glycine-rich site / Glutamine synthetase putative ATP-binding region signature. / Glutamine synthetase (GS) beta-grasp domain profile. / Glutamine synthetase, N-terminal domain superfamily / Glutamine synthetase, catalytic domain / Glutamine synthetase, N-terminal domain / Glutamine synthetase, catalytic domain / Glutamine synthetase (GS) catalytic domain profile. / Glutamine synthetase, catalytic domain / Glutamine synthetase/guanido kinase, catalytic domain

Component:

ADENOSINE-5'-DIPHOSPHATE / : / Chem-P3P / Glutamine synthetase

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.85 Å
• Authors: Lovell, S. / Battaile, K.P. / Jeitner, T.M.

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	P30 GM110761	United States

• Citation: Journal: To be published; Title: Crystal structure of human glutamine synthetase in complex with ADP and phosphinothricin phosphate; Authors: Lovell, S. / Battaile, K.P. / Jeitner, T.M.

History

Deposition	Mar 4, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 11, 2026	Provider: repository / Type: Initial release

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

hetero molecules

Summary:

• 433 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	432,631	91
Polymers	421,264	10
Non-polymers	11,367	81
Water	64,133	3560

1

Summary:

• Idetical with deposited unit
• defined by author&software
• Evidence: gel filtration

Symmetry operations:

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

Calculated values:

Buried area	73950 Å2
ΔGint	-766 kcal/mol
Surface area	114800 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	183.398, 130.981, 191.624
Angle α, β, γ (deg.)	90.00, 101.41, 90.00
Int Tables number	5
Space group name H-M	C121

Components

Protein , 2 types, 10 molecules A B C H I D E F G J

#1: Protein

A B C H I
Glutamine synthetase / GS / Glutamate--ammonia ligase / Palmitoyltransferase GLUL

Details:

Mass: 42134.402 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: GLUL, GLNS / Plasmid: pET21a+ / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: P15104, glutamine synthetase, protein S-acyltransferase

#2: Protein

D E F G J
Glutamine synthetase / GS / Glutamate--ammonia ligase / Palmitoyltransferase GLUL

Details:

Mass: 42118.402 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: GLUL, GLNS / Plasmid: pET21a+ / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: P15104, glutamine synthetase, protein S-acyltransferase

Non-polymers , 6 types, 3641 molecules

#3: Chemical

A-401 B-401 C-401 D-401 E-401 F-401 G-401 H-401 I-401 J-401
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE

Details:

Mass: 427.201 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM

#4: Chemical

A-402 A-403 A-404 B-402 B-403 B-404 C-402 C-403 C-404 D-402 D-403 D-404 E-402 E-403 E-404 F-402 F-403 F-404 G-402 G-403 ...
ChemComp-MN / MANGANESE (II) ION

Details:

Mass: 54.938 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION

#5: Chemical

A-405 B-405 C-405 D-405 E-405 F-405 G-405 H-405 I-405 J-405
ChemComp-P3P / (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]BUTANOIC ACID / PHOSPHINOTHRICIN PHOSPHATE

Details:

Mass: 261.107 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₅H₁₃NO₇P₂ / Feature type: SUBJECT OF INVESTIGATION

#6: Chemical

A-406 A-407 B-406 B-407 C-406 C-407 D-406 D-407 E-406 E-407 F-406 F-407 G-406 G-407 H-406 H-407 H-408 I-406 I-407 J-406 ...
ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL

Details:

Mass: 118.174 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM

#7: Chemical

A-408 A-409 B-408 C-408 D-408 F-408 F-409 G-408 I-408 I-409
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Cl

#8: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 3560 / Source method: isolated from a natural source / Formula: H₂O

Details

• Has ligand of interest: Y
• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.68 ų/Da / Density % sol: 54.07 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 4.5 ; Details: 35% (v/v) 2-methyl-2,4-pentanediol, 100 mM sodium acetate/acetic acid pH 4.5

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 17-ID / Wavelength: 1 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 14, 2016
• Radiation: Monochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 1.85→47.18 Å / Num. obs: 374524 / % possible obs: 99.4 % / Redundancy: 3.3 % / CC_1/2: 0.992 / R_merge(I) obs: 0.112 / R_pim(I) all: 0.073 / R_rim(I) all: 0.134 / Χ²: 0.83 / Net I/σ(I): 6.9 / Num. measured all: 1236134
• Reflection shell: Resolution: 1.85→1.88 Å / % possible obs: 99.9 % / Redundancy: 3.3 % / R_merge(I) obs: 0.584 / Num. measured all: 61119 / Num. unique obs: 18657 / CC_1/2: 0.771 / R_pim(I) all: 0.378 / R_rim(I) all: 0.698 / Χ²: 0.64 / Net I/σ(I) obs: 1.8

Processing

Software

Name	Version	Classification
PHENIX	(dev_5484: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.85→37.54 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 14.83 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.1594	18627	4.98 %
Rwork	0.1307	-	-
obs	0.1322	374165	99.23 %

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

Refinement step

Cycle: LAST / Resolution: 1.85→37.54 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29044	0	628	3560	33232

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	30589
X-RAY DIFFRACTION	f_angle_d	0.754	41592
X-RAY DIFFRACTION	f_dihedral_angle_d	12.948	11195
X-RAY DIFFRACTION	f_chiral_restr	0.048	4241
X-RAY DIFFRACTION	f_plane_restr	0.008	5455

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.85-1.87	0.2309	616	0.1913	11964	X-RAY DIFFRACTION	100
1.87-1.89	0.2218	571	0.1803	11798	X-RAY DIFFRACTION	100
1.89-1.92	0.2041	614	0.1642	11971	X-RAY DIFFRACTION	100
1.92-1.94	0.2055	614	0.159	11846	X-RAY DIFFRACTION	100
1.94-1.97	0.1908	645	0.1598	11888	X-RAY DIFFRACTION	100
1.97-1.99	0.1934	615	0.1607	11866	X-RAY DIFFRACTION	100
1.99-2.02	0.192	610	0.1609	11857	X-RAY DIFFRACTION	100
2.02-2.05	0.1998	606	0.1551	11956	X-RAY DIFFRACTION	100
2.05-2.08	0.1833	653	0.1485	11884	X-RAY DIFFRACTION	100
2.08-2.12	0.1716	605	0.1439	11784	X-RAY DIFFRACTION	100
2.12-2.15	0.1747	606	0.1388	11859	X-RAY DIFFRACTION	99
2.15-2.19	0.1774	643	0.1423	11845	X-RAY DIFFRACTION	99
2.19-2.24	0.1819	596	0.1392	11851	X-RAY DIFFRACTION	100
2.24-2.28	0.1731	618	0.1365	11857	X-RAY DIFFRACTION	99
2.28-2.33	0.1678	625	0.134	11833	X-RAY DIFFRACTION	100
2.33-2.38	0.1675	644	0.133	11859	X-RAY DIFFRACTION	99
2.38-2.44	0.1625	611	0.1234	11898	X-RAY DIFFRACTION	100
2.44-2.51	0.1597	606	0.1257	11838	X-RAY DIFFRACTION	99
2.51-2.58	0.1616	576	0.125	11877	X-RAY DIFFRACTION	99
2.58-2.67	0.1614	595	0.123	11902	X-RAY DIFFRACTION	99
2.67-2.76	0.1572	624	0.1279	11755	X-RAY DIFFRACTION	99
2.76-2.87	0.1638	642	0.1308	11807	X-RAY DIFFRACTION	99
2.87-3	0.1544	642	0.1227	11739	X-RAY DIFFRACTION	98
3-3.16	0.1401	634	0.1229	11814	X-RAY DIFFRACTION	99
3.16-3.36	0.1512	649	0.1255	11832	X-RAY DIFFRACTION	99
3.36-3.62	0.1381	615	0.1148	11810	X-RAY DIFFRACTION	98
3.62-3.98	0.1264	601	0.1098	11639	X-RAY DIFFRACTION	97
3.98-4.56	0.1327	625	0.1039	11690	X-RAY DIFFRACTION	97
4.56-5.74	0.1321	636	0.1141	11954	X-RAY DIFFRACTION	99
5.74-37.54	0.1632	690	0.1532	12065	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	1.301	0.876	0.1901	0.7397	-0.1883	0.7421	-0.0473	0.1123	-0.0067	-0.0515	0.0204	0.0013	0.0241	0.0093	0.0335	0.1012	0.0203	0.0103	0.096	-0.0249	0.114	32.7963	-23.9336	22.672
2	0.9237	-0.0222	-0.079	0.618	0.0475	0.3352	-0.0271	0.0808	-0.1313	-0.062	-0.0264	0.1057	0.087	-0.1176	0.0367	0.1283	-0.0345	-0.0008	0.1331	-0.0513	0.1392	16.6305	-37.39	23.621
3	0.6399	-0.0014	-0.0687	0.6931	0.1891	0.5559	-0.0003	0.0154	-0.0319	0.0179	0.0007	0.0555	0.0169	-0.0471	-0.0054	0.0872	-0.0084	-0.004	0.0849	-0.0085	0.0889	15.6054	-15.4875	34.363
4	2.5867	0.0514	0.8663	1.8472	-0.7197	3.4332	0.0579	-0.0398	-0.1809	0.0404	-0.0181	0.3253	0.0918	-0.2769	-0.0598	0.1259	-0.0318	0.0191	0.1357	-0.0538	0.2166	-5.1486	-24.8322	35.062
5	1.21	0.0502	-0.0048	1.667	0.3657	1.0753	0.0175	0.0222	-0.0909	0.102	-0.0845	0.2339	0.0296	-0.1703	0.0379	0.0918	-0.0303	0.0232	0.1606	-0.02	0.1692	-3.3497	-22.5936	36.6351
6	0.7009	-0.3905	0.1809	1.6447	0.114	1.2636	0.0014	0.0507	0.026	-0.126	-0.0328	-0.0244	-0.0659	-0.0193	0.0395	0.074	-0.0253	0.0099	0.0886	0.0009	0.1075	51.3757	-18.4042	18.326
7	0.5455	0.1797	-0.0198	0.8654	0.0556	0.3443	-0.0257	0.0872	-0.1679	-0.0904	-0.0241	-0.0987	0.1019	0.0308	0.0097	0.1567	0.0065	0.042	0.0971	-0.0289	0.1557	58.3599	-37.6103	13.3794
8	0.6018	-0.0503	-0.1128	0.5948	0.0296	0.6198	-0.0282	-0.0255	-0.0825	0.0033	-0.011	-0.0242	0.0456	0.0065	0.0311	0.0996	-0.0075	0.0073	0.0656	-0.013	0.0888	39.5307	-34.2569	28.3392
9	0.7068	0.1168	0.1378	2.0728	-0.2738	1.8813	-0.043	0.1611	-0.4137	-0.1106	-0.0634	0.0735	0.4753	-0.1621	0.0164	0.2366	-0.042	0.0698	0.1521	-0.0774	0.269	35.1736	-58.6572	18.2136
10	1.7602	0.2081	-0.7489	3.4083	1.8652	4.457	-0.0739	-0.0282	-0.1962	0.1066	0.001	-0.4381	0.3197	0.2414	0.0263	0.1923	0.038	-0.0122	0.1168	0.027	0.2441	49.2936	-52.8984	31.6482
11	2.6879	0.6864	0.9763	1.5513	1.045	1.8752	-0.0076	-0.1039	-0.2711	0.1104	-0.0279	-0.0088	0.1932	-0.1015	0.0232	0.2229	-0.0264	0.0485	0.088	0.0046	0.2019	32.9963	-53.3923	31.5604
12	0.426	0.2835	-0.1744	1.7223	0.6517	1.5401	-0.1049	0.0486	-0.2564	-0.0447	0.0249	-0.199	0.2099	0.0317	0.0499	0.2205	-0.0085	0.0413	0.0961	-0.0312	0.2399	45.8596	-55.5957	20.9786
13	2.1237	0.1805	-0.4235	0.4268	-0.1596	1.4333	-0.0255	0.1074	0.0662	-0.0527	0.0235	0.0418	0.0068	-0.1423	0.0099	0.1132	0.0067	-0.002	0.0454	-0.0114	0.1114	52.0533	1.7037	17.9084
14	2.2495	0.5066	0.5654	1.0301	0.3958	0.8378	-0.0279	0.1043	0.0994	-0.0846	0.0218	-0.0371	-0.0342	0.061	0.0084	0.1138	0.0075	0.0193	0.0862	0.022	0.0949	67.3266	5.0765	11.3609
15	1.0693	-0.9402	-0.2234	4.8173	2.5997	1.4921	0.0156	0.1492	0.1633	-0.3787	0.0963	-0.338	-0.2147	0.1097	-0.1482	0.1338	-0.0074	0.0513	0.1608	0.0335	0.179	82.4979	-1.6838	6.9646
16	0.5988	0.0507	-0.2282	0.4196	-0.1247	0.9153	-0.0054	-0.0243	-0.028	0.015	-0.0174	-0.0341	0.0068	0.0192	0.025	0.0972	0.0006	0.0076	0.0845	-0.0008	0.1057	64.1956	-16.6273	22.3234
17	2.6439	-0.0426	0.5935	2.4393	0.7366	4.9918	-0.0341	0.3714	-0.2788	-0.1758	0.0038	-0.2183	0.2224	0.2349	0.0063	0.1287	-0.0047	0.0499	0.0881	0.0041	0.1683	83.4716	-25.8943	5.8043
18	2.8871	0.1821	-2.6662	1.8153	-0.3795	5.7384	0.0247	-0.3378	0.1822	0.0841	0.0101	-0.1993	-0.0886	0.4292	-0.0674	0.1041	-0.0158	-0.0309	0.1942	-0.0227	0.1733	85.4665	-14.1231	22.6412
19	1.9173	0.9783	0.1159	3.0573	1.6408	2.2633	-0.0229	-0.1176	-0.2631	0.0319	0.0267	-0.207	0.0828	0.0467	-0.0274	0.1268	0.0297	0.0138	0.117	0.0399	0.1918	80.0374	-29.1918	19.9081
20	1.5817	-0.2957	-0.6831	1.3749	-0.0679	1.9102	0.0296	-0.0488	0.0522	-0.132	-0.01	-0.1755	-0.0332	0.1871	-0.0014	0.0792	0.0006	0.0248	0.1192	-0.0036	0.1325	84.6898	-15.9495	11.3553
21	0.6045	0.0543	0.1444	2.1412	-0.3951	1.2146	-0.0221	0.0962	-0.0001	-0.115	0.0524	0.0536	0.072	-0.0483	-0.0268	0.0695	0.0034	0.012	0.1204	-0.0005	0.1077	33.8901	8.4504	22.7015
22	1.0497	0.2304	-0.2191	0.4419	-0.1702	0.3674	0.0151	0.0887	0.211	-0.0381	0.0145	0.0486	-0.0947	-0.0366	-0.0312	0.1433	0.0166	-0.0112	0.1068	0.0387	0.1706	37.8779	28.6586	18.5663
23	0.6333	0.0228	0.0322	0.553	-0.1168	0.5282	-0.0087	-0.0264	0.0384	0.027	0.0121	0.0024	0.001	0.003	-0.0014	0.0992	0.0068	0.0008	0.0756	-0.0001	0.0944	55.5127	13.0312	24.4548
24	2.2538	-0.1814	-0.6007	1.7705	0.8082	4.6456	-0.0181	0.2368	0.18	-0.2413	0.047	-0.1878	-0.3102	0.1973	-0.018	0.1008	0.0095	-0.0025	0.0951	0.0423	0.1587	68.2735	31.8003	9.8638
25	1.616	0.2648	0.1165	4.8098	-4.3602	4.7362	0.042	-0.1129	0.2084	0.3665	-0.0219	0.072	-0.3738	-0.0559	-0.0447	0.2091	0.0056	-0.0036	0.114	-0.0455	0.1858	60.722	33.3097	28.9674
26	1.0149	-0.2972	-0.0309	1.2514	-0.1607	1.0698	0.0182	0.0017	0.1873	0.0226	0.0076	-0.1075	-0.0894	0.0816	-0.0012	0.1131	-0.0245	-0.0079	0.0737	0.0028	0.1557	65.7376	30.0399	19.6411
27	1.8223	-0.5127	0.1497	0.9591	0.0265	0.9692	0.0178	0.1354	-0.0479	-0.108	-0.0243	0.0339	-0.011	-0.0163	0.0086	0.1194	-0.0159	-0.0072	0.0799	0.0075	0.1034	21.9742	-7.2563	25.6675
28	0.4536	-0.0677	-0.0295	1.1793	-0.0232	0.335	-0.0051	0.0664	0.0946	-0.0457	0.0107	0.231	-0.0243	-0.1324	-0.0168	0.0931	0.0132	-0.0356	0.1473	0.0018	0.1728	3.9717	3.5973	27.028
29	0.6769	0.0622	0.1429	0.5326	-0.0055	0.529	0.0137	-0.004	0.0563	0.0074	-0.0001	0.0698	-0.0153	-0.033	-0.0143	0.0839	0.0129	-0.0025	0.072	0.006	0.1028	25.5606	13.3643	30.3541
30	3.7758	-2.2427	-0.4378	1.9942	-0.6942	1.91	-0.0429	-0.2133	0.2347	0.1869	-0.0796	0.1211	-0.1309	-0.0672	0.1226	0.1138	-0.0071	0.0165	0.1099	0.0059	0.087	25.7571	16.1264	42.0794
31	1.4371	-0.3059	0.3597	1.269	-0.4568	2.3771	-0.0275	-0.0229	0.1952	0.0363	0.0945	0.2641	-0.1524	-0.2424	-0.0683	0.1069	0.027	0.004	0.1274	0.0087	0.2625	10.0024	30.004	31.7386
32	1.9475	-0.0302	0.4035	2.7964	-2.1663	2.5926	-0.0107	-0.0862	0.2994	0.0955	-0.0294	0.0568	-0.1047	0.0204	0.0309	0.1513	0.0226	0.0204	0.1091	-0.0275	0.2417	20.7073	33.299	35.084
33	1.5112	-0.5185	0.7427	0.7606	0.1603	0.9491	-0.0436	-0.1029	0.1414	0.0142	0.0664	0.2938	-0.0827	-0.136	-0.0233	0.1168	0.0432	0.0076	0.1408	0.0189	0.2445	6.2262	26.514	31.3738
34	1.8798	-0.6238	0.0938	0.6118	0.0177	1.4058	0.0208	-0.2518	-0.026	0.1327	-0.0204	-0.0687	0.0125	0.0434	0.0121	0.14	-0.025	-0.0241	0.1422	0.0259	0.125	62.5704	-19.9408	68.9255
35	1.0231	0.1628	-0.0566	0.6718	-0.1379	0.3481	-0.0164	-0.0875	-0.1001	0.1066	-0.036	-0.2347	0.0362	0.1683	0.0227	0.1526	0.0308	-0.0507	0.2532	0.0526	0.2397	82.6757	-25.5723	67.2101
36	0.3107	-0.1255	-0.0127	0.808	-0.1017	0.5963	0.0221	-0.0783	-0.0006	0.0494	-0.0455	-0.133	0.007	0.0888	0.0138	0.1066	-0.0137	-0.0222	0.1744	0.0051	0.1344	74.4309	-4.167	60.5732
37	2.1569	0.0629	0.3637	0.878	-0.0326	0.9098	-0.0097	0.0898	0.0087	0.0033	-0.0588	-0.3462	-0.0825	0.3041	0.0108	0.133	-0.0146	-0.0111	0.2421	0.0325	0.2387	91.286	-4.0952	55.4442
38	1.6131	-0.3205	0.3102	1.4857	-0.2624	1.0921	0.0446	-0.0189	0.0253	-0.0118	-0.0729	-0.4085	-0.044	0.2597	0.0121	0.1134	-0.0271	0.0046	0.314	0.0164	0.2809	94.7889	-2.7592	56.293
39	0.5665	-0.0649	0.3141	1.5882	-0.0769	1.0532	-0.0097	-0.1538	-0.049	0.173	-0.0348	0.0114	-0.0282	-0.0085	0.0591	0.1317	-0.0033	0.0049	0.1827	0.0221	0.1152	43.2948	-23.1383	73.9689
40	0.907	-0.0565	-0.0528	0.6877	-0.0861	0.4525	0.0162	-0.1589	-0.2467	0.0977	-0.0387	-0.0764	0.1344	0.0459	-0.0018	0.2371	-0.0067	-0	0.1657	0.0782	0.1845	44.9467	-43.8568	76.5227
41	0.6012	0.1265	-0.1159	0.5535	0.1213	0.4917	-0.0229	-0.0869	-0.1366	0.0542	-0.0179	-0.0569	0.0657	0.0439	0.025	0.1265	0.0143	-0.0086	0.136	0.0436	0.1285	60.7716	-31.0645	63.9335
42	2.4886	-1.6839	0.2292	4.3844	0.6212	0.4352	0.0343	0.1843	-0.2585	-0.1927	-0.1139	0.0504	0.0437	0.0196	0.0812	0.1768	-0.009	-0.0216	0.1649	0.014	0.1575	59.1834	-34.8403	52.5961
43	0.8386	-0.297	0.3034	2.222	0.0933	1.6212	0.099	-0.1604	-0.5216	0.0378	0.0072	-0.2079	0.3536	0.3046	-0.0985	0.2574	0.0842	-0.0189	0.272	0.108	0.3962	74.337	-53.084	70.0513
44	1.8896	-1.7381	0.2263	5.0189	-1.1344	2.8759	0.0929	-0.0061	-0.6662	-0.1592	0.0761	0.3452	0.5952	-0.0608	-0.1566	0.2637	0.002	-0.0349	0.146	-0.0074	0.3514	59.4322	-52.4643	57.0765
45	3.9424	-0.6554	1.3663	2.1206	-1.1127	1.6228	-0.0205	0.0867	-0.2719	-0.1564	-0.0359	-0.2698	0.1253	0.1705	0.0295	0.2479	0.06	0.0363	0.2085	0.0038	0.3352	74.1967	-45.9681	57.4278
46	0.0273	-0.1357	-0.0573	1.2147	-0.5797	1.5164	-0.007	-0.1519	-0.5062	0.068	0.0201	0.0343	0.2681	0.0773	-0.0037	0.2734	0.0459	-0.0112	0.1629	0.078	0.3838	63.7656	-53.9652	67.3901
47	1.3785	0.2489	-0.2795	0.3563	-0.3668	0.7508	0.0731	-0.1896	0.0935	0.1665	-0.0699	0.0311	-0.0331	0.0002	0.0065	0.1675	-0.0046	0.0144	0.1285	-0.0284	0.1113	34.5786	-5.3614	75.8691
48	2.1166	-0.0517	0.2203	0.7815	-0.2599	0.7137	0.0051	-0.2054	0.0294	0.1963	-0.0169	0.1115	-0.0085	-0.0882	0.0136	0.1996	-0.0265	0.0553	0.1836	-0.0237	0.1201	19.4253	-9.0939	82.7231
49	0.9561	-0.6391	0.5589	3.2965	-0.775	0.4409	-0.058	-0.1299	-0.0963	0.4223	0.1261	0.4742	0.0168	-0.242	-0.0978	0.2725	-0.0568	0.1282	0.2923	-0.0213	0.2259	8.3844	-21.773	85.8421
50	0.495	-0.0783	-0.0459	0.5123	0.2498	0.2999	0.0188	-0.0814	-0.0355	0.0964	-0.0354	0.027	0.0588	-0.0279	0.0138	0.1496	-0.0197	0.0164	0.1321	0.0158	0.0833	31.6983	-26.0161	71.056
51	1.2327	0.6147	-0.4383	1.3679	-0.4038	1.0412	0.0082	-0.0369	-0.0598	0.0737	-0.0047	0.1611	0.1414	-0.1313	-0.0059	0.1616	-0.0287	0.0255	0.1505	-0.0095	0.1173	17.6982	-36.2251	73.6232
52	1.3467	-0.0758	-0.3709	1.6456	-0.0153	1.2553	0.0021	-0.0531	-0.1718	0.1404	-0.041	0.1977	0.1866	-0.1534	0.048	0.1896	-0.0803	0.0275	0.1818	0.0127	0.1657	16.4939	-39.4625	75.7039
53	0.5484	-0.6751	-0.236	1.6345	0.3884	1.1785	-0.0376	-0.1664	0.0749	0.1452	0.0294	-0.049	-0.0048	0.089	0.0183	0.1163	-0.0259	0.0024	0.1385	-0.0293	0.1021	48.3592	8.7371	72.5564
54	0.7662	-0.2595	-0.0632	1.2409	-0.3296	0.9777	0.0443	-0.1377	0.1837	0.0986	-0.0241	0.0308	-0.1302	0.0102	-0.0146	0.1896	-0.0012	0.0145	0.1636	-0.0767	0.1568	40.7079	23.0273	77.6622
55	2.1831	0.5142	-1.04	1.4665	-0.7122	1.727	0.2593	-0.181	0.4247	0.3805	-0.0677	0.2087	-0.3987	-0.1031	-0.1972	0.3201	0.031	0.0462	0.2281	-0.1271	0.302	25.5232	30.063	81.799
56	0.5637	0.1327	0.1681	0.6487	-0.0332	0.3308	0.0002	-0.0873	0.077	0.0763	0.008	0.0635	-0.0563	-0.0263	-0.0142	0.135	0.0023	0.0214	0.1306	-0.0332	0.0969	27.4129	3.9382	72.1743
57	4.2837	-2.2739	-2.1368	3.5801	0.2151	1.7376	0.0014	0.0858	0.2934	-0.1173	-0.0729	0.243	-0.0618	-0.1913	0.0597	0.1688	0.0067	-0.0027	0.1121	-0.003	0.0868	21.9943	6.6098	62.0073
58	1.2778	-0.0653	-0.152	1.5496	-0.0075	1.4859	0.0438	-0.1082	0.1437	0.1115	-0.067	0.2958	-0.1017	-0.2238	0.006	0.1563	0.0336	0.0431	0.2209	-0.0604	0.2424	8.7582	13.1896	77.1086
59	0.9146	-0.3313	-0.1733	0.6943	0.6915	1.5023	0.0542	-0.1924	0.35	0.095	0.0099	0.1571	-0.2266	-0.1181	-0.0473	0.2212	0.0576	0.0566	0.2239	-0.0853	0.2612	13.6482	21.2003	79.7922
60	1.0941	0.6114	-0.0652	1.2235	0.2463	0.6751	0.0285	-0.1913	-0.0434	0.2134	-0.0391	-0.1234	0.0006	0.046	0.0134	0.1357	0.0035	-0.025	0.1603	-0.0121	0.1108	65.6264	-0.2546	68.2672
61	1.651	0.6351	-0.4406	1.3135	-0.4441	1.1304	0.0144	-0.1717	0.087	0.1087	-0.0394	-0.158	-0.0922	0.1407	0.0314	0.1681	-0.0296	-0.0446	0.2227	-0.035	0.1948	77.0153	12.386	68.5885
62	0.3733	-1.0959	-0.1987	3.4097	1.125	1.6553	0.0156	-0.3437	0.5375	0.1099	0.0248	-0.3821	-0.1903	0.2962	-0.0847	0.2542	-0.1203	-0.0345	0.2905	-0.0671	0.3464	78.7912	29.505	68.6766
63	0.7102	-0.0566	-0.0374	0.4416	0.005	0.568	0.0234	-0.0699	0.115	0.074	-0.004	-0.0641	-0.0921	0.0701	-0.0134	0.1517	-0.018	-0.0078	0.127	-0.0351	0.12	53.8232	17.4583	65.7411
64	0.8733	0.1606	0.1928	1.7346	0.3038	1.1159	-0.021	-0.0724	0.3825	-0.0287	0.0011	-0.0507	-0.3342	0.0556	-0.0003	0.2247	-0.042	0.0015	0.1605	-0.0431	0.2646	58.9404	34.3033	63.6055
65	1.5021	0.1874	0.4314	1.211	0.2903	1.2145	-0.0051	-0.0392	0.3814	0.0161	0.0174	-0.1007	-0.2724	0.0661	0.0073	0.2695	-0.0399	0.012	0.1311	-0.043	0.2634	58.7816	37.6749	65.3721

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 33 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 34 through 127 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 128 through 251 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 252 through 298 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 299 through 371 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 2 through 33 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 34 through 127 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 128 through 251 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 252 through 279 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 280 through 298 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 299 through 332 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 333 through 372 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 2 through 33 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 34 through 102 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 103 through 127 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 128 through 251 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 252 through 279 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 280 through 298 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 299 through 332 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 333 through 371 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 2 through 33 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 34 through 127 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 128 through 251 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 252 through 279 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 280 through 298 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 299 through 371 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 2 through 33 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 34 through 127 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 128 through 232 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 233 through 251 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 252 through 298 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 299 through 332 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 333 through 371 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 2 through 33 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 34 through 127 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 128 through 232 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 233 through 298 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 299 through 371 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 2 through 33 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 34 through 127 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 128 through 232 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 233 through 251 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 252 through 279 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 280 through 298 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 299 through 332 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 333 through 371 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 2 through 33 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 34 through 102 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 103 through 127 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 128 through 232 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 233 through 298 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 299 through 371 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 2 through 33 )
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 34 through 102 )
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 103 through 127 )
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 128 through 232 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 233 through 251 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 252 through 332 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 333 through 371 )
60	X-RAY DIFFRACTION	60	chain 'J' and (resid 2 through 33 )
61	X-RAY DIFFRACTION	61	chain 'J' and (resid 34 through 102 )
62	X-RAY DIFFRACTION	62	chain 'J' and (resid 103 through 127 )
63	X-RAY DIFFRACTION	63	chain 'J' and (resid 128 through 232 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 233 through 298 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 299 through 371 )