PDB-9igl: Crystal structure of P. syringae phosphinothricin acetyltransfera...

ID or keywords:

Entry

Database: PDB / ID: 9igl

Title

Crystal structure of P. syringae phosphinothricin acetyltransferase PSPTO_3321 in complex with L-phosphinothricin

Components

Phosphinothricin N-acetyltransferase

Keywords

TRANSFERASE / acetyltransferase / phosphinothricin / complex

Function / homology

acyltransferase activity, transferring groups other than amino-acyl groups / Acetyltransferase (GNAT) family / Gcn5-related N-acetyltransferase (GNAT) domain profile. / GNAT domain / Acyl-CoA N-acyltransferase / ACETATE ION / DI(HYDROXYETHYL)ETHER / PHOSPHINOTHRICIN / Phosphinothricin N-acetyltransferase

Function and homology information

Biological species

Pseudomonas syringae pv. tomato str. DC3000 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Davies, A.M. / Trentham, D. / Sutton, B.J. / Brown, P.R.

Funding support

1items

Citation

Journal: Biochem.Biophys.Res.Commun. / Year: 2025
Title: Structure and activity of a phosphinothricin N-acetyltransferase (PSPTO_3321) from Pseudomonas syringae pv. tomato DC3000.
Authors: Davies, A.M. / Trentham, D. / Sutton, B.J. / Brown, P.R.

History

Deposition	Feb 19, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 12, 2025	Provider: repository / Type: Initial release
Revision 1.1	Mar 19, 2025	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	9igl_validation.pdf.gz	2.7 MB	Display	wwPDB validaton report
Full document	9igl_full_validation.pdf.gz	2.7 MB	Display
Data in XML	9igl_validation.xml.gz	55.3 KB	Display
Data in CIF	9igl_validation.cif.gz	69.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ig/9igl ftp://data.pdbj.org/pub/pdb/validation_reports/ig/9igl	HTTPS FTP

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Related structure data

Related structure data	9igkC 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 (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (4) #97 - Jan 2008 Circadian Clock Proteins similarity (4)

Deposited unit

A: Phosphinothricin N-acetyltransferase

B: Phosphinothricin N-acetyltransferase

C: Phosphinothricin N-acetyltransferase

D: Phosphinothricin N-acetyltransferase

E: Phosphinothricin N-acetyltransferase

F: Phosphinothricin N-acetyltransferase

G: Phosphinothricin N-acetyltransferase

H: Phosphinothricin N-acetyltransferase

hetero molecules

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

1

A: Phosphinothricin N-acetyltransferase

B: Phosphinothricin N-acetyltransferase

hetero molecules

defined by author
42 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Phosphinothricin N-acetyltransferase

D: Phosphinothricin N-acetyltransferase

hetero molecules

defined by author
42.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Phosphinothricin N-acetyltransferase

F: Phosphinothricin N-acetyltransferase

hetero molecules

defined by author
42.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Phosphinothricin N-acetyltransferase

H: Phosphinothricin N-acetyltransferase

hetero molecules

defined by author
42.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	138.577, 97.596, 117.588
Angle α, β, γ (deg.)	90.00, 111.19, 90.00
Int Tables number	5
Space group name H-M	C121

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Phosphinothricin N-acetyltransferase Mass: 20713.580 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas syringae pv. tomato str. DC3000 (bacteria) Gene: bar, PSPTO_3321 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q87ZV1

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Non-polymers , 7 types, 143 molecules

#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-PPQ / PHOSPHINOTHRICIN / 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID Mass: 181.127 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₅H₁₂NO₄P / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 115 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	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: 2.24 Å³/Da / Density % sol: 45.02 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 22% (w/v) PEG 4000, 0.2M ammonium sulfate and 0.1M sodium acetate.

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.92 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Feb 23, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.92 Å / Relative weight: 1
Reflection	Resolution: 2.5→77.96 Å / Num. obs: 50648 / % possible obs: 99.9 % / Redundancy: 10.6 % / B_iso Wilson estimate: 33.47 Å² / CC_1/2: 0.989 / R_merge(I) obs: 0.306 / R_pim(I) all: 0.096 / R_rim(I) all: 0.321 / Net I/σ(I): 6.4
Reflection shell	Resolution: 2.5→2.58 Å / Redundancy: 10.8 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 4598 / CC_1/2: 0.492 / R_pim(I) all: 0.762 / % possible all: 99.8

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.5→77.88 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.83 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2488	2530	5 %
R_work	0.2051	-	-
obs	0.2073	50627	99.63 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.5→77.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10509	0	178	115	10802

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002
X-RAY DIFFRACTION	f_angle_d	0.428
X-RAY DIFFRACTION	f_dihedral_angle_d	11.144	3917
X-RAY DIFFRACTION	f_chiral_restr	0.039	1626
X-RAY DIFFRACTION	f_plane_restr	0.004	1893

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 (%)
2.5-2.54	0.3342	133	0.3024	2557	X-RAY DIFFRACTION	97
2.54-2.6	0.3259	140	0.2919	2648	X-RAY DIFFRACTION	100
2.6-2.65	0.3309	142	0.2915	2698	X-RAY DIFFRACTION	100
2.65-2.71	0.349	140	0.2763	2658	X-RAY DIFFRACTION	100
2.72-2.78	0.3184	140	0.2855	2650	X-RAY DIFFRACTION	100
2.78-2.86	0.3418	139	0.2588	2662	X-RAY DIFFRACTION	100
2.86-2.94	0.2998	142	0.2524	2686	X-RAY DIFFRACTION	100
2.94-3.04	0.3258	140	0.2607	2666	X-RAY DIFFRACTION	100
3.04-3.15	0.3172	141	0.2594	2684	X-RAY DIFFRACTION	100
3.15-3.27	0.2896	140	0.2244	2652	X-RAY DIFFRACTION	100
3.27-3.42	0.2648	141	0.2208	2682	X-RAY DIFFRACTION	100
3.42-3.6	0.2646	140	0.2021	2649	X-RAY DIFFRACTION	100
3.6-3.83	0.2224	142	0.1799	2702	X-RAY DIFFRACTION	100
3.83-4.12	0.2371	140	0.1685	2660	X-RAY DIFFRACTION	100
4.12-4.54	0.1707	141	0.1499	2693	X-RAY DIFFRACTION	100
4.54-5.19	0.1913	143	0.15	2694	X-RAY DIFFRACTION	100
5.19-6.54	0.2144	142	0.1774	2716	X-RAY DIFFRACTION	100
6.54-77.88	0.1854	144	0.176	2740	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	2.565	-1.2847	-0.6139	2.9249	-0.1562	6.4762	-0.3046	-0.0294	0.2607	-0.1313	-0.1527	-0.401	0.2423	0.6702	0.3489	0.2387	-0.022	-0.0374	0.3553	-0.0341	0.4818	20.2707	-12.0038	38.3171
2	2.0462	-2.1024	1.2287	4.0369	-2.0554	2.6911	-0.1624	-0.3233	-0.0226	0.011	0.1618	-0.147	0.1993	-0.1415	0.0152	0.2048	0.0031	-0.0187	0.407	-0.0595	0.2874	8.5635	-11.5403	41.3873
3	3.0536	-1.33	-1.2362	2.3149	-0.6452	4.6568	-0.2323	-0.3166	-0.447	0.153	0.1951	0.1967	0.6388	-0.0652	0.0695	0.2317	-0.097	-0.0438	0.3775	0.0058	0.2969	0.9315	-11.288	31.6413
4	0.936	0.1369	-0.7681	0.314	0.0253	0.6937	0.2992	-0.1316	0.3581	0.0001	-0.0167	-0.1732	-0.3438	0.5348	-0.1819	0.2005	-0.0815	0.7163	0.7945	0.6436	0.6779	2.7114	14.5328	6.6114
5	3.9011	0.5102	-0.1114	3.1988	-0.5806	4.8445	0.0666	-0.2667	0.8289	-0.1618	0.0876	-0.2436	-0.4142	0.2162	-0.1837	0.245	0.0133	-0.0007	0.2314	-0.068	0.4863	-0.5065	15.1087	24.6729
6	0.6983	1.0037	-0.9393	4.9212	0.5484	2.2689	0.4694	0.2293	0.7741	-0.372	-0.615	-1.5063	0.0682	0.3557	-0.039	0.3389	0.0285	0.1374	0.353	0.2045	0.837	11.3315	11.101	17.801
7	1.3832	0.4821	-1.1034	1.205	0.2552	1.2682	0.2585	0.3423	0.216	-0.3718	-0.1309	-0.5352	-0.2518	-0.424	0.0239	0.2441	0.4624	0.3012	0.4492	0.3727	0.755	4.7091	7.2777	10.5566
8	3.7355	1.7117	1.3866	1.0925	0.0361	4.2571	-0.3401	1.1647	1.3569	-0.6004	-0.3127	-0.7313	-0.4482	-0.2586	0.5029	0.4369	-0.0067	0.0483	0.5843	0.1731	0.4613	-1.1775	11.8667	12.3587
9	4.8785	-3.9205	1.9983	4.0059	-2.3394	2.0647	0.087	0.5696	0.2772	-0.2316	-0.1466	-0.4997	0.3042	0.1954	0.067	0.3075	-0.0544	0.0995	0.3192	-0.0572	0.3657	5.9397	-3.556	20.1814
10	6.4976	-5.2231	0.4817	5.647	-0.9784	2.5331	0.6798	0.9109	-0.2153	-0.9595	-0.7069	0.1545	0.4852	0.1437	-0.0885	0.3984	-0.0032	-0.0043	0.4312	-0.0288	0.31	-4.5887	4.9744	9.7004
11	4.1558	-3.2804	1.4971	4.0516	-1.6362	0.8967	0.4034	0.5739	-0.157	-0.7722	-0.4735	-0.3866	0.4715	0.3038	-0.1118	0.3902	0.045	-0.0014	0.3566	-0.0584	0.351	1.4361	-5.3723	16.9321
12	2.99	-1.9221	1.7439	3.7122	0.5796	7.6803	-0.1909	0.5847	-0.4666	-0.3715	-0.2558	0.7092	-0.675	-0.486	0.4506	0.2781	-0.0655	-0.1288	0.4332	0.0049	0.3712	-12.1866	1.2541	20.1146
13	2.4525	0.0636	-0.2442	0.8908	-0.3599	3.4604	0.0583	0.2673	0.2007	-0.0276	0.0062	0.1105	0.2458	-0.5331	0.0319	0.2148	-0.0473	-0.0416	0.3317	-0.0147	0.2904	-4.2443	-3.9072	25.3837
14	1.7006	-0.715	-0.9731	3.2857	1.0695	6.1091	-0.0053	-0.9145	-0.1047	0.1797	0.1426	-0.2352	0.0844	0.1432	-0.0994	0.2374	0.0433	-0.0339	0.6188	0.0398	0.2799	20.4686	32.8821	43.1328
15	3.2446	-1.9102	-2.3857	1.4258	2.4936	5.8143	0.2998	-0.0943	0.6531	-0.4385	-0.0611	-0.109	-0.8327	0.6084	-0.1596	0.3733	-0.113	-0.0272	0.2741	0.0103	0.3481	18.742	41.4693	35.5658
16	2.8557	-1.4279	-0.213	2.0874	-1.5882	2.2667	-0.0946	-0.42	-0.2233	0.2914	-0.0577	-0.1845	0.1074	0.3366	0.1373	0.2789	-0.0551	-0.0998	0.3334	0.0061	0.2692	9.4276	37.1684	42.8459
17	2.8944	-1.2034	-1.2434	1.9799	-0.4133	1.2971	-0.0385	0.1467	-0.5229	0.0549	-0.0996	0.2311	0.0916	-0.101	0.0704	0.2472	-0.0636	-0.0848	0.3817	-0.0034	0.2925	2.5603	32.9879	36.4029
18	5.3826	-1.2976	-3.0564	1.4043	-0.0233	3.3732	0.1263	0.1724	-0.6036	-0.2206	-0.3334	0.2363	0.0902	-0.2508	0.1081	0.298	-0.0468	-0.0738	0.3032	-0.0502	0.2504	1.5591	36.2857	30.3689
19	1.5561	1.0443	0.67	4.765	-0.0508	9.424	0.1676	0.1851	0.2629	-0.0958	-0.0455	-0.1887	-0.5983	-0.1998	-0.0958	0.2324	0.078	0.0062	0.2324	0.0617	0.3542	1.0694	64.5297	15.2239
20	1.4368	-0.6112	-2.1381	1.1131	1.3174	3.3248	0.1625	-0.3718	0.2296	-0.0705	0.0767	-0.2312	-0.2565	0.4719	-0.2615	0.2571	-0.0528	-0.0444	0.2549	0.0054	0.3051	6.7855	59.7115	23.6535
21	3.8415	-5.2905	1.4025	8.3426	-0.3026	3.3997	0.184	0.261	0.6033	-0.2108	-0.3263	-0.3575	-0.3674	-0.1064	0.0933	0.2245	0.0216	0.0226	0.4204	0.0788	0.2565	2.3565	59.6008	11.8732
22	5.1538	-1.271	1.1678	4.4038	-0.7368	5.0921	0.3915	0.3947	0.044	-0.3339	-0.6103	0.1473	0.5992	-0.2309	0.0977	0.2832	0.0598	-0.0694	0.4031	-0.0617	0.3367	12.3529	40.7808	22.4472
23	6.1367	-3.5353	-0.0894	3.488	-0.7455	1.0309	0.2726	0.3716	0.1389	-0.1975	-0.1438	-0.0451	0.1573	-0.1026	-0.1212	0.2767	0.001	-0.07	0.3484	-0.0568	0.2831	-1.4293	53.3537	11.6398
24	0.3059	0.722	0.3256	1.7124	0.5563	3.068	0.1669	0.7746	0.0337	-0.0344	-0.4023	0.4383	0.2906	-0.7532	0.1319	0.3247	0.0611	-0.0801	0.4744	-0.0732	0.2799	-4.5186	46.4577	17.0661
25	0.3501	0.6502	-0.27	1.7816	1.0762	3.788	0.1482	0.5032	-0.1354	-0.0552	-0.2772	0.3723	0.289	-0.5241	0.1349	0.3218	0.0146	-0.08	0.4058	-0.1053	0.178	-3.3343	43.6486	23.908
26	3.7148	0.2748	-1.4317	1.5632	0.2107	6.4255	0.1963	0.1643	0.0842	-0.0321	-0.1525	0.418	0.3761	-0.5804	-0.0546	0.1824	-0.0752	-0.0362	0.3574	-0.0356	0.4313	-43.3339	7.158	14.8319
27	3.9565	1.0964	0.4157	1.9031	-0.1837	4.6238	0.2714	-0.71	0.2901	0.1618	-0.3289	0.3692	-0.1432	-0.3778	0.1617	0.2294	-0.0638	0.0043	0.2765	-0.1145	0.3252	-41.6914	15.8269	22.428
28	3.9451	3.2573	0.9979	3.8602	2.1883	4.281	-0.1455	0.5976	-0.0683	0.4969	0.3913	0.36	0.2305	0.0681	-0.0726	0.1895	-0.0219	-0.0436	0.3074	-0.0744	0.2959	-38.7681	9.8411	12.0591
29	2.0518	-0.5069	-2.0241	4.8252	-2.8497	7.5349	-0.1851	-0.1174	0.2381	-0.1175	0.1936	1.0354	0.4034	0.2748	-0.4435	0.2113	-0.0663	0.0259	0.2536	0.0137	0.325	-24.755	26.6814	21.4979
30	1.3228	1.0058	-0.6214	3.1029	-0.1678	1.9672	-0.0062	0.2019	-0.108	-0.1953	-0.0466	0.1658	0.1643	-0.0462	0.0513	0.2316	-0.0178	-0.0481	0.3933	-0.0227	0.2765	-28.632	8.2171	16.5598
31	2.5146	0.4111	-0.3192	2.8582	-0.4613	3.8987	0.1958	0.1819	-0.3039	0.1151	-0.1293	0.3133	0.3062	0.1254	-0.0773	0.2036	-0.0166	-0.0175	0.2232	-0.0446	0.2492	-23.4546	12.1373	26.1757
32	1.0531	0.217	-0.5187	4.2577	-0.2265	7.3013	-0.006	-0.1774	0.1135	0.6252	-0.2693	0.1262	-0.7784	0.653	0.3007	0.4391	-0.113	-0.0315	0.2999	-0.014	0.3382	-23.4218	40.9879	39.7465
33	0.189	0.0108	-0.8525	2.6092	0.7699	3.5007	-0.0159	-0.002	0.2914	0.1253	-0.1183	0.4863	-0.2344	-0.5048	0.1265	0.2312	-0.0963	-0.0115	0.409	-0.0311	0.5117	-28.8171	35.7328	31.6322
34	2.3528	-1.2128	0.1312	4.5823	-0.1179	1.1204	-0.0454	-0.4834	0.4248	0.3286	-0.1773	0.4375	-0.3724	0.0513	0.1734	0.423	-0.245	0.0572	0.5206	-0.1304	0.299	-24.9532	35.6219	43.3354
35	3.753	4.4579	1.3357	5.3457	1.6692	2.8314	0.2219	-0.2641	0.335	0.3974	-0.296	0.4989	0.2379	-0.169	-0.0562	0.2641	0.0066	0.0034	0.3118	-0.0401	0.4141	-24.7282	25.9331	37.5773
36	2.3668	2.2102	-0.8987	5.349	-0.899	0.3441	0.3944	-0.5454	-0.1513	0.9123	-0.108	0.0728	0.2911	-0.1393	-0.0908	0.5572	-0.3232	-0.0547	0.5409	0.0395	0.2599	-22.6486	27.2082	48.1094
37	0.4086	0.4804	0.1882	2.0325	0.1116	0.7119	0.3715	-0.608	-0.1539	0.3944	-0.3334	-0.2875	0.0269	0.2636	-0.107	0.3519	-0.2166	-0.0626	0.6088	-0.0084	0.198	-16.699	23.1128	37.92
38	1.4742	-0.6495	-0.0289	2.6488	-0.6582	4.1343	0.2939	-0.4265	0.1029	0.2892	-0.4857	0.0262	-0.0387	0.5811	0.2321	0.2281	-0.1052	-0.0305	0.3112	0.0463	0.3031	-15.9758	22.1522	28.5161
39	2.6414	-0.6557	-0.8349	4.1312	1.0572	0.4466	0.1088	-1.1644	-0.2737	1.245	0.0543	0.6265	0.5696	-0.106	0.0358	0.5746	-0.2599	0.013	0.7146	0.0964	0.3194	-28.4485	10.8487	48.2831
40	4.2207	-0.9745	-0.9577	2.684	1.5254	6.2093	0.077	0.329	-0.3027	0.0923	-0.0894	0.5533	0.5727	-0.8486	-0.0547	0.2433	-0.0935	-0.017	0.4744	-0.0156	0.3735	27.4737	4.7271	8.881
41	1.5532	0.4593	-1.5978	1.4127	1.4924	4.9106	-0.2131	0.3893	0.0009	0.0917	-0.3418	0.3968	-0.1884	-0.9747	0.4591	0.3009	0.0167	-0.0321	0.4322	0.1096	0.4305	27.4873	13.1841	16.3547
42	4.0419	1.701	1.0045	3.2669	1.6947	2.5058	-0.0044	0.2054	0.2035	-0.1446	0.0159	0.3777	0.1494	-0.1571	0.0046	0.2181	0.0014	-0.0446	0.2977	0.0515	0.2096	39.3372	10.7162	10.2173
43	3.71	0.6018	-1.0674	2.0815	1.1473	2.087	-0.0152	-0.3319	-0.466	0.2797	-0.2139	0.126	0.4246	0.1496	0.0421	0.2923	0.0361	-0.041	0.2972	0.0458	0.3011	44.8899	7.6078	21.6905
44	1.6982	1.451	-0.0664	1.41	0.5056	1.8595	-0.0128	-0.9219	1.0768	0.2825	-0.3801	0.0527	-0.3733	0.31	0.1703	0.5656	-0.1309	-0.0664	0.7791	-0.3321	0.7794	42.0504	38.8887	45.8351
45	2.519	-1.3747	-1.1311	2.904	0.8283	2.6443	-0.199	-0.1623	1.1353	0.1309	0.2305	-0.2596	-0.0692	0.3628	-0.071	0.347	-0.0581	0.0116	0.3161	-0.1002	0.6412	45.2009	37.9788	26.9895
46	1.1991	-0.3671	0.479	2.216	0.0263	2.6553	0.0693	-0.5785	0.5819	0.3547	0.118	0.0642	-0.2546	0.2258	-0.048	0.3581	-0.0942	0.0728	0.4506	-0.1598	0.5332	39.5641	29.6874	34.2158
47	1.9051	-0.3164	-0.3513	2.258	-0.2053	1.4976	0.0126	-0.9532	0.1572	0.3692	-0.1495	-0.2032	0.0729	0.4659	0.0612	0.3138	-0.098	-0.0517	0.5648	-0.0131	0.3032	48.0583	21.1375	34.176

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 53 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 54 through 139 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 140 through 176 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 5 through 14 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 15 through 39 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 40 through 52 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 53 through 61 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 62 through 74 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 75 through 91 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 92 through 115 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 116 through 125 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 126 through 139 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 140 through 175 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 3 through 28 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 29 through 53 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 54 through 115 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 116 through 139 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 140 through 176 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 4 through 28 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 29 through 53 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 54 through 74 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 75 through 83 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 84 through 114 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 115 through 139 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 140 through 175 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 3 through 28 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 29 through 53 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 54 through 74 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 75 through 83 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 84 through 139 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 140 through 176 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 4 through 28 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 29 through 52 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 53 through 74 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 75 through 99 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 100 through 115 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 116 through 138 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 139 through 166 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 167 through 175 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 3 through 28 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 29 through 52 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 53 through 125 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 126 through 176 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 3 through 11 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 12 through 39 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 40 through 99 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 100 through 175 )

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