PDB-8ih6: Crystal structure of decarboxylase-hydratase complex from Pseudom...

ID or keywords:

Entry

Database: PDB / ID: 8ih6

Title

Crystal structure of decarboxylase-hydratase complex from Pseudomonas species AP-3

Components

2-oxopent-4-enoate hydratase
4-oxalocrotonate decarboxylase

Keywords

BIOSYNTHETIC PROTEIN / meta-cleavage pathway for 2-aminophenol catabolism. decarboxylase-hydratase complex

Function / homology

Function and homology information

2-oxo-3-hexenedioate decarboxylase /

4-oxalocrotonate decarboxylase activity /

2-oxopent-4-enoate hydratase /

2-oxopent-4-enoate hydratase activity / :
Similarity search - Function

Biological species

Pseudomonas sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.519 Å

Authors

Shi, Q.L. / Su, D.

Funding support

China, 1items

Citation

Journal: To Be Published
Title: Crystal structure of decarboxylase-hydratase complex from Pseudomonas species AP-3
Authors: Shi, Q.L. / Su, D.

History

Deposition	Feb 22, 2023	Deposition site: PDBJ / Processing site: PDBC
Revision 1.0	Feb 28, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ih6.cif.gz	964.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8ih6.ent.gz	804.5 KB	Display	PDB format
PDBx/mmJSON format	8ih6.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/ih/8ih6 ftp://data.pdbj.org/pub/pdb/validation_reports/ih/8ih6	HTTPS FTP

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Related structure data

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

Deposited unit

A: 2-oxopent-4-enoate hydratase

B: 2-oxopent-4-enoate hydratase

F: 4-oxalocrotonate decarboxylase

C: 2-oxopent-4-enoate hydratase

D: 2-oxopent-4-enoate hydratase

E: 2-oxopent-4-enoate hydratase

G: 4-oxalocrotonate decarboxylase

H: 4-oxalocrotonate decarboxylase

I: 4-oxalocrotonate decarboxylase

J: 4-oxalocrotonate decarboxylase

hetero molecules

278 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

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

Unit cell

Length a, b, c (Å)	203.976, 107.792, 164.847
Angle α, β, γ (deg.)	90.00, 124.46, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	2-oxopent-4-enoate hydratase / / 2-keto-4-pentenoate hydratase Mass: 28081.004 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas sp. (bacteria) / Gene: amnF / Production host: Escherichia coli (E. coli) / References: UniProt: Q9KWS4, 2-oxopent-4-enoate hydratase
#2: Protein	4-oxalocrotonate decarboxylase / Mass: 27368.311 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas sp. (bacteria) / Gene: amnE / Production host: Escherichia coli (E. coli) References: UniProt: Q9KWS3, 2-oxo-3-hexenedioate decarboxylase
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: C₃H₈O₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 593 / Source method: isolated from a natural source / Formula: H₂O
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: 2.72 Å³/Da / Density % sol: 54.71 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop Details: potassium sodium tartrate tetrahydrate,BIS-TRIS,polyethylene glycol 6000

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9792 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Oct 29, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.519→30.352 Å / Num. obs: 99493 / % possible obs: 99.9 % / Redundancy: 6.8 % / CC_1/2: 0.992 / Net I/σ(I): 13
Reflection shell	Resolution: 2.52→2.58 Å / Num. unique obs: 7294 / CC_1/2: 0.815

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Processing

Software

Name	Version	Classification
PHENIX	(1.15.2_3472: ???)	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.519→30.352 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.21 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2218	4865	4.9 %	4.9%
R_work	0.1736	-	-	-
obs	0.1772	99368	99.82 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.519→30.352 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19084	0	24	593	19701

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	19412
X-RAY DIFFRACTION	f_angle_d	0.965	26375
X-RAY DIFFRACTION	f_dihedral_angle_d	5.869	11697
X-RAY DIFFRACTION	f_chiral_restr	0.052	3117
X-RAY DIFFRACTION	f_plane_restr	0.006	3466

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 (%)
2.519-2.5477	0.3336	175	0.2697	3137	X-RAY DIFFRACTION	100
2.5477-2.5776	0.3451	168	0.263	3119	X-RAY DIFFRACTION	99
2.5776-2.609	0.3513	176	0.2645	3113	X-RAY DIFFRACTION	100
2.609-2.642	0.3588	161	0.252	3100	X-RAY DIFFRACTION	100
2.642-2.6768	0.3433	171	0.253	3147	X-RAY DIFFRACTION	100
2.6768-2.7134	0.2968	189	0.227	3076	X-RAY DIFFRACTION	100
2.7134-2.7522	0.3193	155	0.2285	3173	X-RAY DIFFRACTION	100
2.7522-2.7932	0.3341	165	0.2095	3094	X-RAY DIFFRACTION	100
2.7932-2.8368	0.3483	173	0.2179	3132	X-RAY DIFFRACTION	100
2.8368-2.8833	0.2965	168	0.2247	3141	X-RAY DIFFRACTION	100
2.8833-2.933	0.3035	168	0.2143	3147	X-RAY DIFFRACTION	100
2.933-2.9863	0.3231	145	0.2275	3164	X-RAY DIFFRACTION	100
2.9863-3.0437	0.305	159	0.2211	3134	X-RAY DIFFRACTION	100
3.0437-3.1057	0.2903	181	0.2178	3110	X-RAY DIFFRACTION	100
3.1057-3.1732	0.3033	176	0.216	3148	X-RAY DIFFRACTION	100
3.1732-3.2469	0.3111	156	0.2037	3153	X-RAY DIFFRACTION	100
3.2469-3.328	0.2791	169	0.1915	3110	X-RAY DIFFRACTION	100
3.328-3.4179	0.2761	163	0.1903	3170	X-RAY DIFFRACTION	100
3.4179-3.5183	0.2463	163	0.1899	3152	X-RAY DIFFRACTION	100
3.5183-3.6317	0.2616	145	0.1838	3153	X-RAY DIFFRACTION	100
3.6317-3.7613	0.2601	172	0.1762	3140	X-RAY DIFFRACTION	100
3.7613-3.9116	0.2236	165	0.1513	3167	X-RAY DIFFRACTION	100
3.9116-4.0892	0.1826	152	0.1458	3183	X-RAY DIFFRACTION	100
4.0892-4.3042	0.2315	138	0.1343	3187	X-RAY DIFFRACTION	100
4.3042-4.573	0.1594	146	0.1205	3173	X-RAY DIFFRACTION	100
4.573-4.9248	0.1984	138	0.1205	3188	X-RAY DIFFRACTION	100
4.9248-5.4178	0.195	157	0.1366	3192	X-RAY DIFFRACTION	100
5.4178-6.196	0.2376	168	0.1606	3170	X-RAY DIFFRACTION	100
6.196-7.7845	0.2097	140	0.1567	3235	X-RAY DIFFRACTION	100
7.7845-30.352	0.1916	163	0.1463	3195	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	0.318	0.1241	-0.2725	0.3555	-0.3887	0.3464	0.3547	0.1622	0.424	-0.39	-0.406	0.0008	-0.6552	0.0779	-0.0009	0.739	0.0066	0.1831	0.3204	0.03	0.6639	-5.8071	-33.9625	7.7333
2	1.0138	0.7252	-1.0021	0.1956	-0.7907	0.8122	0.1585	0.011	0.1134	-0.0126	0.0181	0.0387	-0.2277	0.1086	-0	0.3976	-0.005	0.0374	0.3186	-0.0134	0.4387	-11.5873	-50.816	14.8352
3	0.9855	-0.02	-0.6667	0.589	0.0428	1.1759	0.0961	-0.0323	0.0285	0.1363	0.0428	0.0441	-0.0953	-0.0064	0	0.3403	-0.0225	0.0338	0.3019	-0.0047	0.4048	-15.9615	-51.2353	22.0867
4	0.3335	0.2922	-0.0274	0.1882	-0.1458	0.1695	0.0267	0.353	0.2758	0.4294	0.439	0.0402	0.4908	-0.2569	0.0019	0.3913	-0.0077	-0.0575	0.6577	0.159	0.5092	-38.1086	-66.4669	-18.4803
5	0.3557	-0.0902	-0.088	0.0411	-0.0792	0.2259	0.405	0.4376	0.3525	0.4664	-0.2598	-0.2008	0.4963	-0.683	0.0009	0.3414	0.037	-0.075	0.7666	0.1362	0.559	-48.1628	-66.8124	-14.6871
6	0.4913	-0.3021	0.1732	0.2077	-0.2998	0.4001	0.1897	0.2228	-0.0828	0.0704	0.0204	-0.1053	-0.0533	-0.0859	0.0001	0.2873	0.0256	-0.0449	0.5312	0.0707	0.382	-37.5347	-73.5486	-7.2415
7	0.6277	0.0294	-0.1618	0.5445	-0.1328	1.4565	0.0534	0.1605	0.0914	0.0558	-0.0007	-0.0005	-0.0565	-0.0188	0	0.2413	0.0093	-0.0448	0.3794	0.0814	0.335	-35.5012	-70.4565	1.0738
8	0.2584	-0.1865	0.0548	0.1854	0.1619	0.2719	-0.0791	0.1462	-0.0155	0.0204	-0.0251	0.3133	0.1516	0.7044	0.0001	0.3808	-0.0277	-0.0275	0.5031	0.1032	0.434	-30.2374	-78.6324	16.6656
9	0.8974	-0.2063	-0.2199	0.6002	-0.7523	0.854	0.0489	0.0097	0.0564	0.0469	0.0716	0.0072	-0.1726	0.0457	-0	0.2983	-0.0197	-0.0162	0.3407	0.0544	0.3861	-38.5182	-72.2448	8.258
10	0.0961	0.0344	0.0883	0.0776	-0.1026	0.0879	-0.2952	-1.1351	-0.0522	1.0164	0.2532	0.1288	-0.9001	0.34	0.0009	0.8592	0.0668	-0.0696	1.0807	-0.3363	0.7718	-9.1564	-50.8842	78.7876
11	0.6019	-0.3534	-0.6212	1.0249	-0.0182	0.8901	-0.0891	-0.3164	0.0711	0.1478	0.2142	0.0878	-0.0178	0.1973	0.0002	0.5325	-0.0062	0.0263	0.5464	-0.1052	0.3505	-15.8427	-62.6319	64.1398
12	0.2088	-0.1084	0.0636	0.4886	-0.0996	-0.0199	-0.1542	-0.0073	0.3453	0.0935	0.3931	-0.2548	-0.0685	0.6557	0.0015	0.5422	-0.0513	-0.0306	0.753	-0.26	0.4712	-8.0213	-55.6393	69.0234
13	0.4823	0.291	0.1383	0.8436	-0.1034	-0.0453	0.0692	-0.1339	0.1488	0.0766	0.0502	0.0231	-0.0439	0.1543	-0.0001	0.4621	-0.0299	0.0318	0.4173	-0.0583	0.3783	-13.2235	-63.4199	53.7484
14	0.4701	-0.3821	-0.4139	0.268	0.2708	0.238	0.045	0.178	-0.2642	-0.1464	0.2921	-0.3218	-0.3054	-0.2587	0.0006	0.4438	0.0085	-0.0135	0.6203	-0.0624	0.3786	30.8093	-66.8795	28.8372
15	0.3649	-0.1706	-0.4068	0.1366	0.1578	0.7137	-0.2855	-0.3604	0.0491	-0.1884	0.3873	0.256	0.4653	0.9541	-0.0066	0.2548	-0.1509	-0.2433	0.9025	-0.126	0.3846	30.3457	-63.7187	39.3494
16	0.4393	0.2859	0.003	0.3858	-0.2137	0.0929	-0.1151	-0.1157	0.1165	0.2071	0.0464	0.1761	0.0507	0.2305	-0.0001	0.3749	-0.0133	-0.033	0.4282	-0.0888	0.282	17.9399	-65.6176	30.8686
17	0.9458	-0.0221	-0.9452	-0.1612	-0.3217	0.4364	-0.0573	-0.1454	0.0345	-0.0599	0.0472	0.02	0.0422	0.1963	-0	0.385	-0.0071	-0.0309	0.3966	-0.0604	0.3047	11.9026	-72.0769	33.6637
18	0.0315	-0.0482	-0.034	0.0211	0.0725	0.1292	-0.031	0.4348	0.091	0.4401	-0.1661	0.0918	0.0132	-0.5886	0.0001	0.4478	0.0263	-0.011	0.5047	-0.0975	0.5084	-6.2499	-73.1604	33.3071
19	0.6254	-0.0528	-0.209	0.5317	0.2428	0.392	-0.0832	-0.0954	0.057	0.0561	0.0474	0.0668	-0.0169	0.0261	0.0001	0.3661	-0.0066	0.0012	0.402	-0.032	0.3158	5.642	-71.724	38.7031
20	0.2095	-0.2735	-0.2029	0.3517	0.3847	0.5	0.1625	0.1757	-0.4467	-0.1412	-0.1741	-0.2796	0.3728	0.3797	0.0001	0.606	0.1654	-0.0529	0.4758	0.0782	0.4482	17.0308	-118.5631	23.5589
21	0.3668	0.2071	-0.0476	0.6931	-0.2161	0.0948	-0.1054	-0.2168	0.0953	0.132	-0.2017	-0.2191	0.0236	-0.1733	-0.0001	0.4497	0.0923	-0.0754	0.4581	0.0118	0.3243	11.2005	-106.7811	26.1523
22	0.2343	0.0012	-0.6816	0.6366	0.4848	0.732	0.0011	-0.0387	-0.0399	0.022	-0.038	0.0336	0.1431	0.0992	0	0.4124	0.0526	-0.0349	0.4048	0.0373	0.3527	2.0604	-105.6304	26.7444
23	0.5141	-0.3649	-0.9387	0.1178	0.3506	1.5552	-0.0073	-0.009	-0.0239	0.1626	0.0027	-0.0695	-0.1405	0.0204	0.0001	0.4179	0.0766	-0.0629	0.3963	0.0225	0.3313	-3.3903	-101.5204	32.6859
24	0.1846	-0.3845	0.1242	0.6361	0.1084	1.1403	-0.4019	0.6785	-0.0756	0.0664	0.0124	-0.1286	0.4683	-0.5462	-0.0004	0.6184	-0.1895	-0.0086	0.5139	-0.0669	0.5355	-27.8392	-118.6735	-7.5989
25	0.6939	-0.2494	-0.4965	0.5949	0.4975	0.4562	-0.2299	0.1788	-0.1719	0.3825	-0.0372	0.0698	-0.039	0.0612	-0.0003	0.4641	-0.0451	0.0155	0.3902	-0.0005	0.4094	-23.1316	-111.7404	2.3702
26	1.0492	0.3463	-0.3455	0.1312	1.013	2.2071	-0.1063	0.1095	-0.0483	-0.0346	-0.0306	0.0044	0.0574	-0.1127	0	0.3001	-0.0216	-0.042	0.2478	0.0268	0.3297	-27.1119	-104.5768	6.6359
27	1.2103	0.1034	-0.6632	0.437	0.0468	0.9011	0.0028	0.0186	0.0366	-0.0671	0.0157	0.023	0.0622	-0.0142	0.0001	0.2569	-0.0007	-0.0393	0.263	0.0445	0.2658	-28.8485	-102.3461	15.2885
28	0.2612	-0.1332	-0.4503	0.2192	0.6304	2.1566	0.6552	0.1744	0.7185	0.6416	-0.5383	0.3267	0.44	-0.9543	0.0776	0.8228	0.1137	0.3165	0.4009	0.0504	0.925	-57.6671	-39.623	50.7584
29	0.0826	0.0928	-0.1009	0.1388	-0.1279	0.1538	0.4049	-0.0348	-0.1412	-0.323	0.0965	0.147	-0.294	-0.2136	0.0016	0.864	0.0863	0.3253	0.5232	0.0017	0.873	-52.3282	-33.0994	47.345
30	0.8438	-0.7775	-0.3207	0.8871	0.014	0.3333	0.0921	-0.1018	0.0786	0.273	0.1409	0.1451	-0.2255	-0.0274	-0.001	0.5209	0.0238	0.1996	0.3086	0.0495	0.4425	-46.9657	-48.987	45.3843
31	0.7464	-0.398	-0.201	0.3994	0.3662	0.2814	0.2077	-0.0465	0.0871	0.2635	0.0095	0.1642	-0.1996	0.1831	0.0014	0.4916	-0.0131	0.1444	0.2806	0.0303	0.4855	-41.0495	-52.4792	44.5576
32	0.4044	-0.0075	0.3034	0.6826	0.2658	0.7264	0.1148	-0.0575	0.0918	0.0528	0.0909	0.0175	-0.0229	0.0722	-0.0001	0.3712	-0.0001	0.0812	0.2975	0.04	0.4407	-36.5783	-56.0771	39.1534
33	0.1775	0.0443	0.2533	-0.0008	-0.0026	0.0977	0.1104	0.4775	-0.0284	-0.1272	-0.1659	-0.0267	-0.1444	0.0892	0.0001	0.5228	0.0188	-0.0352	0.4751	0.0539	0.5289	-43.5505	-58.6765	27.8707
34	0.1667	-0.4811	-0.0523	1.55	-0.0417	0.2133	-0.2919	-0.0853	-0.5249	0.5727	0.0823	0.9637	0.0879	-0.514	-0.0428	0.2977	-0.0322	-0.0595	0.6384	0.2295	0.9314	-79.3154	-85.2558	35.4379
35	0.2947	-0.2289	-0.0725	1.1319	-0.3912	0.3972	0.1382	-0.2654	-0.0193	0.0138	0.0545	0.6729	-0.231	-0.6041	0.0724	0.2394	0.0407	-0.0216	0.6798	0.1667	0.7574	-75.663	-80.7655	34.9266
36	0.9071	-0.0331	-0.4055	0.2334	0.022	0.1437	-0.1194	0.0022	0.0631	-0.1881	0.4047	0.3295	0.0112	-0.3307	-0	0.4128	0.0328	0.0031	0.4819	0.1393	0.5745	-62.1118	-78.2841	32.1325
37	0.665	0.2692	0.009	0.9691	0.1025	0.0158	-0.0444	-0.097	-0.0828	-0.004	0.2009	0.086	-0.1308	-0.1039	0.0001	0.307	-0.0081	0.0056	0.3764	0.1255	0.4275	-58.7962	-83.5531	31.6486
38	0.509	-0.1261	0.2371	0.7469	0.412	0.6082	0.0376	0.0624	0.0871	0.0192	0.1463	0.0561	-0.1878	-0.0112	0.0009	0.2241	0.0182	-0.0162	0.2848	0.0884	0.3988	-51.3824	-80.6458	28.7985
39	0.2452	-0.2988	-0.1218	0.3143	0.1689	0.1221	0.1785	-0.1605	-0.337	0.0146	-0.1428	-0.048	0.18	0.0681	-0.0001	0.2426	0.0158	-0.085	0.3313	0.0166	0.4609	-49.5353	-92.9735	23.6223
40	0.2948	0.0189	-0.0937	0.3777	-0.1668	0.1097	-0.1108	-1.1167	0.1722	0.537	-0.1284	0.3746	-0.2664	0.8843	-0.0054	0.5811	0.0593	-0.0599	0.7063	0.0985	0.3616	-9.1644	-104.4787	82.7071
41	0.3246	-0.3304	0.0473	0.3092	-0.0512	0.0255	0.6122	-0.8193	-0.6039	0.1021	-0.6239	-0.5227	0.2217	0.5907	-0.0131	0.7821	0.0419	-0.1742	0.8814	0.1961	0.6221	-4.1707	-111.0763	78.5673
42	0.0058	-0.0928	-0.0502	0.0755	0.0661	0.0225	-0.1326	0.1374	-0.0284	0.5129	0.3316	0.2667	-0.2312	0.5752	-0.001	0.654	0.0997	-0.0276	0.6978	0.1005	0.4098	-16.4399	-103.6986	77.4839
43	0.3689	0.2086	0.1939	0.2365	-0.0872	0.3188	0.0197	-0.047	0.0827	-0.0509	0.1432	0.0258	0.4916	0.0662	0.0022	0.7552	0.1297	0.0322	0.5084	0.0919	0.4603	-13.883	-102.4521	63.2128
44	0.3837	-0.1708	0.1018	0.1193	0.1817	0.6585	0.0289	-0.239	0.0561	-0.0003	0.0052	0.1954	0.1434	0.1361	-0.0001	0.6065	0.022	-0.0259	0.4922	0.0119	0.3055	-11.1178	-95.7623	65.9415
45	0.269	0.2979	-0.0787	0.5115	-0.3532	0.4215	-0.1329	-0.1829	0.0378	0.2162	0.0757	0.1517	0.1084	0.1136	-0.0001	0.583	0.1136	0.0004	0.4777	0.0109	0.3168	-16.5705	-95.1312	59.4624
46	0.631	0.2774	0.2824	0.0841	0.0818	0.021	-0.1303	-0.3943	-0.0743	0.1137	0.2892	-0.0888	0.3218	0.0049	-0.0004	0.4891	0.0986	0.0153	0.5972	0.0569	0.3407	-6.2515	-104.262	69.7676
47	0.6245	0.0484	0.7173	0.5501	0.2335	0.4751	0.0068	-0.0396	-0.055	0.1562	0.0024	0.0263	-0.1133	0.0919	0	0.449	0.0738	-0.0138	0.4338	0.0431	0.3144	-10.7966	-94.225	55.2193
48	0.5577	0.2054	-0.2909	0.2955	0.0406	0.2795	-0.5078	-0.4486	-0.6446	1.0389	0.395	-0.0973	0.3989	0.1094	0.0005	0.9901	-0.121	0.3267	0.2211	0.1333	0.6398	-50.2409	-127.4847	50.9259
49	0.3431	0.3759	-0.0928	0.6102	0.0011	0.2356	-0.2757	-0.0893	0.0487	0.3866	0.0749	0.3516	0.1111	-0.0251	-0.0013	0.6899	-0.0064	0.1487	0.418	0.0524	0.5552	-47.4326	-113.1843	46.7461
50	0.5433	-0.4373	-0.223	0.3372	0.0359	1.138	-0.1733	-0.1145	-0.0946	0.2816	0.0899	0.1084	0.1523	-0.0448	0	0.4517	-0.0112	0.0529	0.3092	0.0796	0.3811	-39.3031	-110.8335	44.6257
51	0.6797	-0.3498	-0.1386	0.7629	0.1679	0.0195	-0.0761	0.0022	0.0216	0.1171	0.0828	0.0117	0.2267	-0.0254	-0	0.3528	0.0137	-0.0114	0.281	0.0394	0.3443	-34.0783	-106.4985	39.1292

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -3 through 31 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 32 through 138 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 139 through 260 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid -3 through 18 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 19 through 32 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 33 through 75 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 76 through 164 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 165 through 179 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 180 through 260 )
10	X-RAY DIFFRACTION	10	chain 'F' and (resid 3 through 30 )
11	X-RAY DIFFRACTION	11	chain 'F' and (resid 31 through 135 )
12	X-RAY DIFFRACTION	12	chain 'F' and (resid 136 through 161 )
13	X-RAY DIFFRACTION	13	chain 'F' and (resid 162 through 255 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid -4 through 18 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 19 through 31 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 32 through 75 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 76 through 164 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 165 through 179 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 180 through 260 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid -2 through 31 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 32 through 75 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 76 through 164 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 165 through 260 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid -3 through 31 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 32 through 75 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 76 through 164 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 165 through 260 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 0 through 16 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 17 through 30 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 31 through 98 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 99 through 161 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 162 through 236 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 237 through 255 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 0 through 16 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 17 through 47 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 48 through 82 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 83 through 161 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 162 through 236 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 237 through 255 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid -1 through 16 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 17 through 30 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 31 through 47 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 48 through 67 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 68 through 91 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 92 through 135 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 136 through 161 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 162 through 255 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 1 through 30 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 31 through 82 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 83 through 161 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 162 through 255 )

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