PDB-8uw4: Crystal structure of hydroxyisourate hydrolase from Herbaspirillu...

ID or keywords:

Entry

Database: PDB / ID: 8uw4

Title

Crystal structure of hydroxyisourate hydrolase from Herbaspirillum seropedicae

Components

5-hydroxyisourate hydrolase

Keywords

HYDROLASE / Enzyme

Function / homology

hydroxyisourate hydrolase / hydroxyisourate hydrolase activity / Hydroxyisourate hydrolase / Transthyretin/hydroxyisourate hydrolase / Transthyretin/hydroxyisourate hydrolase domain / Transthyretin/hydroxyisourate hydrolase domain superfamily / HIUase/Transthyretin family / purine nucleobase metabolic process / 5-hydroxyisourate hydrolase

Function and homology information

Biological species

Herbaspirillum seropedicae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 Å

Authors

Magalhaes, M.T.Q. / Pereira, H.M. / Bleicher, L.

Funding support

Brazil, 2items

Organization	Grant number	Country
Brazilian National Council for Scientific and Technological Development (CNPq)	457851/2014-7	Brazil
Minas Gerais State Agency for Research and Development (FAPEMIG)	Universal APQ-01898-22	Brazil

Citation

Journal: J.Biomol.Struct.Dyn. / Year: 2024
Title: Evolution-based protein engineering: functional switching between transthyretins and 5-hydroxyisourate hydrolases.
Authors: Lemos, R.P. / Rodrigues, J.T. / Portwood, G. / de Oliveira, L.C. / Gomes Dos Santos, P.H. / Costa, M.A.F. / Pereira, H.D. / Bleicher, L. / de Magalhaes, M.T.Q.

History

Deposition	Nov 6, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 31, 2024	Provider: repository / Type: Initial release
Revision 1.1	Feb 12, 2025	Group: Database references / Structure summary / Category: citation / citation_author / pdbx_entry_details Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8uw4.cif.gz	384 KB	Display	PDBx/mmCIF format
PDB format	pdb8uw4.ent.gz	314.3 KB	Display	PDB format
PDBx/mmJSON format	8uw4.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/uw/8uw4 ftp://data.pdbj.org/pub/pdb/validation_reports/uw/8uw4	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
Related items in Molecule of the Month	#189 - Sep 2015 Amyloids similarity (4) #37 - Jan 2003 Serum Albumin similarity (4)

Deposited unit

A: 5-hydroxyisourate hydrolase

B: 5-hydroxyisourate hydrolase

C: 5-hydroxyisourate hydrolase

D: 5-hydroxyisourate hydrolase

E: 5-hydroxyisourate hydrolase

F: 5-hydroxyisourate hydrolase

G: 5-hydroxyisourate hydrolase

H: 5-hydroxyisourate hydrolase

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

1

A: 5-hydroxyisourate hydrolase

B: 5-hydroxyisourate hydrolase

C: 5-hydroxyisourate hydrolase

D: 5-hydroxyisourate hydrolase

defined by author&software
58.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: 5-hydroxyisourate hydrolase

G: 5-hydroxyisourate hydrolase

F: 5-hydroxyisourate hydrolase

H: 5-hydroxyisourate hydrolase

defined by author&software
58.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	49.286, 102.662, 119.512
Angle α, β, γ (deg.)	90.00, 94.38, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	5-hydroxyisourate hydrolase Mass: 14622.532 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Herbaspirillum seropedicae (bacteria) / Gene: uraH / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): DE3 / References: UniProt: D8J1G5
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 811 / Source method: isolated from a natural source / Formula: H₂O
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: 2.58 Å³/Da / Density % sol: 52.27 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 25% w/v Polyethyleneglycol 3350, 100mM BIS-TRIS pH5.5 and 200mM Magnesium chloride

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: LNLS / Beamline: W01B-MX2 / Wavelength: 1.45871 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Apr 25, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.45871 Å / Relative weight: 1
Reflection	Resolution: 2.15→47.14 Å / Num. obs: 64495 / % possible obs: 99.9 % / Redundancy: 3.8 % / CC_1/2: 0.97 / R_merge(I) obs: 0.191 / R_pim(I) all: 0.114 / R_rim(I) all: 0.223 / Net I/σ(I): 4.5 / Num. measured all: 243084
Reflection shell	Resolution: 2.15→2.2 Å / % possible obs: 99.8 % / Redundancy: 3.5 % / R_merge(I) obs: 0.713 / Num. measured all: 15559 / Num. unique obs: 4472 / CC_1/2: 0.57 / R_pim(I) all: 0.443 / R_rim(I) all: 0.843 / Net I/σ(I) obs: 1.7

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.15→46.71 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.64 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2602	3292	5.11 %	Random selection
R_work	0.227	-	-	-
obs	0.2287	64457	99.93 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.15→46.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7053	0	0	811	7864

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	7234
X-RAY DIFFRACTION	f_angle_d	0.559	9855
X-RAY DIFFRACTION	f_dihedral_angle_d	11.658	2580
X-RAY DIFFRACTION	f_chiral_restr	0.047	1112
X-RAY DIFFRACTION	f_plane_restr	0.005	1280

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 (%)
2.15-2.18	0.3262	138	0.2776	2495	X-RAY DIFFRACTION	100
2.18-2.21	0.3042	131	0.2706	2531	X-RAY DIFFRACTION	100
2.21-2.25	0.324	135	0.267	2580	X-RAY DIFFRACTION	100
2.25-2.28	0.3769	138	0.2735	2527	X-RAY DIFFRACTION	100
2.28-2.32	0.3262	137	0.2606	2538	X-RAY DIFFRACTION	100
2.32-2.37	0.2913	148	0.256	2512	X-RAY DIFFRACTION	100
2.37-2.41	0.3385	150	0.2615	2532	X-RAY DIFFRACTION	100
2.41-2.46	0.2841	120	0.256	2588	X-RAY DIFFRACTION	100
2.46-2.51	0.2871	124	0.2491	2493	X-RAY DIFFRACTION	100
2.51-2.57	0.3065	136	0.254	2572	X-RAY DIFFRACTION	100
2.57-2.64	0.3105	154	0.2523	2538	X-RAY DIFFRACTION	100
2.64-2.71	0.2817	157	0.2485	2530	X-RAY DIFFRACTION	100
2.71-2.79	0.2851	112	0.2577	2547	X-RAY DIFFRACTION	100
2.79-2.88	0.2852	137	0.2389	2541	X-RAY DIFFRACTION	100
2.88-2.98	0.257	111	0.2393	2569	X-RAY DIFFRACTION	100
2.98-3.1	0.269	144	0.2289	2565	X-RAY DIFFRACTION	100
3.1-3.24	0.2548	159	0.2171	2516	X-RAY DIFFRACTION	100
3.24-3.41	0.2516	157	0.2146	2512	X-RAY DIFFRACTION	100
3.41-3.63	0.2273	143	0.2055	2549	X-RAY DIFFRACTION	100
3.63-3.91	0.2291	142	0.2048	2564	X-RAY DIFFRACTION	100
3.91-4.3	0.2189	103	0.2047	2584	X-RAY DIFFRACTION	100
4.3-4.92	0.2047	149	0.1763	2592	X-RAY DIFFRACTION	100
4.92-6.2	0.2053	131	0.2021	2582	X-RAY DIFFRACTION	100
6.2-46.71	0.2305	136	0.2184	2608	X-RAY DIFFRACTION	100

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	1.9395	4.3013	0.7161	9.0106	2.2453	1.181	-0.4135	0.1596	0.3614	-1.0694	0.1435	0.8692	-0.2048	0.2099	0.0265	0.1698	0.0369	-0.0471	0.1899	-0.0646	0.1919	2.1149	-7.8666	8.5555
2	0.5869	-1.4422	-0.037	3.3452	-0.6404	3.1676	-0.1893	-0.0553	0.1788	0.01	-0.1319	-0.5779	-1.1444	0.9132	0.0647	0.0731	-0.1399	0.042	0.3301	-0	0.1825	11.0975	8.2964	11.6764
3	4.5514	1.7513	0.0892	4.5877	-0.028	2.3437	-0.3522	-0.3317	-0.1325	-0.136	-0.0015	-0.0292	0.0336	-0.018	0.1362	0.1783	0.048	-0.0177	0.1315	-0.0155	0.1559	0.179	-8.5272	22.6959
4	2.5576	2.6444	0.3553	2.8921	0.2106	0.4708	-0.1464	0.2291	-0.3409	-0.0697	0.1514	-0.3026	0.1026	0.0778	0.0821	0.1704	0.0449	0.009	0.1871	-0.0279	0.208	5.3553	-9.8809	11.6251
5	3.0956	2.318	0.0217	4.1031	0.7088	1.7888	0.0159	-0.4111	-0.2601	-0.0154	-0.2777	-0.0994	0.0742	0.1117	0.19	0.1417	0.0091	-0.0478	0.1525	-0.0037	0.1207	2.9082	1.2338	19.7887
6	7.6844	-1.4548	-3.9184	4.2512	0.4306	3.5512	0.6398	-0.5857	0.6937	0.0824	-0.1262	-1.0218	-0.5833	1.7642	-0.2048	0.2364	-0.0044	-0.0185	0.4731	0.0067	0.3663	6.6311	13.4596	24.8218
7	0.7016	1.3001	0.5736	4.6284	0.7373	0.8211	0.0715	0.0488	-0.0865	-0.427	-0.1379	-0.0037	-0.2136	-0.1691	0.0776	0.1055	-0.0021	0.0167	0.2158	0.012	0.1997	-2.7046	-0.2789	11.5589
8	3.4572	0.9376	0.5092	3.4525	1.7988	6.3471	-0.1786	-0.0819	0.4678	-0.7414	0.2274	-0.2194	-1.7935	0.0452	-0.0021	0.2398	0.0623	0.0691	0.1761	-0.009	0.2972	-13.7723	17.2818	20.5485
9	3.4421	-0.2544	-1.8496	2.0971	-0.8262	5.6063	0.1026	0.4019	0.1366	-0.1593	0.2021	-0.3464	0.177	-1.0389	-0.0986	0.1928	-0.0692	0.0446	0.3158	0.0242	0.241	-20.2683	10.6966	8.8398
10	3.8297	-0.4602	0.8572	2.3284	-0.0822	4.4161	-0.1817	-0.5695	0.0519	0.4113	0.0257	-0.0402	0.477	-0.3107	-0.0586	0.1769	-0.0239	-0.003	0.1671	0.0008	0.1073	-13.7421	5.8966	30.4422
11	3.3264	1.4313	3.3027	1.3709	-0.032	6.5628	-0.3601	-0.2763	0.6596	-0.1838	0.0708	0.1511	-0.6795	-0.9535	0.2398	0.25	0.07	0.0255	0.2685	-0.044	0.2408	-20.0882	17.1259	22.2333
12	4.0881	-4.9964	0.6903	6.3731	-0.1264	2.3759	-0.2446	-1.2477	0.4362	1.2656	0.0261	0.7942	0.2107	0.1743	0.0911	0.56	-0.0683	0.1072	0.4122	-0.1383	0.247	-8.8787	18.0838	35.8927
13	2.0298	0.7087	2.1887	2.8978	2.0376	4.5483	-0.2584	0.1161	0.0987	0.0427	0.0128	0.1281	0.2153	0.1684	0.1937	0.1721	-0.0162	0.07	0.1645	-0.0175	0.1449	-14.7924	5.0709	19.9301
14	6.1469	-6.0743	-0.9635	8.9578	-1.2378	2.3357	0.075	0.4954	-0.8096	-0.0331	0.1527	1.6728	-0.0039	-0.2814	-0.1175	0.311	0.0032	0.0748	0.265	0.0151	0.2922	-17.8997	-3.9535	9.7963
15	2.1181	0.3292	1.8459	1.3983	-0.0785	1.5922	-0.0226	-0.0267	0.27	0.255	-0.1387	0.0363	0.0201	-0.2085	0.1315	0.0724	0.0221	-0.0004	0.1998	-0.0021	0.1535	-7.7925	13.4936	22.2714
16	3.024	1.9658	2.357	3.747	2.2271	4.36	-0.2353	0.5908	0.7044	-0.8382	-0.0576	0.1513	-0.5228	0.4628	-0.0211	0.2013	0.0334	-0.0123	0.2256	0.017	0.1736	-8.0525	10.3123	13.2423
17	1.984	1.3722	-0.1857	1.5573	-0.5358	2.9172	-0.3934	-0.4821	-0.9	-0.162	0.0195	-0.7312	0.8057	0.3115	0.2372	0.2207	0.056	-0.0711	0.2128	-0.0287	0.4659	4.856	4.3543	-5.0143
18	1.6213	-1.3082	-1.6544	2.8034	0.7451	6.6596	-0.3266	-0.0207	-0.6935	0.0188	-0.5026	0.7834	0.668	-0.7788	-0.2248	0.1347	-0.0399	-0.0883	0.2656	-0.0498	0.1333	-9.085	0.5369	-3.3216
19	3.2684	1.9144	-1.2528	4.2186	-1.2928	3.6323	-0.2576	0.5501	0.0768	-0.463	0.2401	-0.1889	-0.008	-0.1294	0.0517	0.227	0.0383	-0.0206	0.2242	0.0286	0.2242	3.7242	15.2419	-15.4958
20	4.6028	2.7961	0.0234	2.6259	-0.8383	2.1761	-0.2039	0.8737	-0.8659	-0.4378	0.4895	-0.8321	0.7911	0.6112	0.6652	0.1811	0.0013	0.1794	0.4547	-0.1029	0.3003	8.094	4.3625	-10.7019
21	3.9818	1.6378	-1.1197	2.1366	-0.3007	0.2345	-0.0604	-0.1133	-0.5929	-0.0844	-0.0964	-0.3497	-0.1423	-0.1718	0.0666	0.1624	-0.0045	-0.0432	0.2594	0.0241	0.1409	-3.8627	11.5453	-9.3123
22	2.7039	-0.5641	1.0702	1.4644	-1.0273	0.6116	0.1306	-0.0098	-0.2764	-0.041	0.1184	0.2745	0.158	-0.1683	-0.2708	0.2983	0.0227	-0.0041	0.2108	0.0405	0.2584	-10.4336	13.3461	-7.1778
23	5.1299	0.4013	-1.318	0.8735	-1.1209	1.522	0.0509	-0.6775	-0.3901	0.218	-0.1687	-0.1373	0.2122	0.0725	0.1305	0.1437	-0.0188	-0.0054	0.1783	-0.0394	0.1434	3.095	10.0436	-0.4052
24	6.6604	-1.1848	2.8229	2.661	-0.9457	4.6988	-0.6186	-0.4797	-0.0894	0.3307	0.3423	0.7084	-0.2164	-0.4438	-0.1319	0.1577	-0.0725	0.0219	0.2468	-0.0282	0.3553	-11.6994	26.4023	6.992
25	2.0026	-1.3558	-0.1806	5.7761	-2.359	3.7095	-0.2855	-0.0365	-0.0617	0.4562	-0.0765	-0.6195	-0.603	0.7881	0.1462	0.2831	-0.0266	0.0217	0.1688	0.0167	0.254	1.1787	24.7629	14.0641
26	4.5783	-0.0438	0.9683	4.6123	-0.7269	6.1788	-0.0847	0.6762	0.059	-0.5025	0.2743	0.4299	-0.193	0.7211	0.0345	0.1459	-0.0302	-0.0004	0.3163	0.0893	0.2361	-6.9669	29.2322	-8.2061
27	1.5017	-0.2997	0.637	2.2623	-0.7797	4.2292	0.2144	-0.0088	0.4917	-0.0707	0.3271	0.1314	-0.4596	-0.0031	0.1702	0.1549	-0.0412	0.0215	0.2126	0.0646	0.1929	-6.9413	33.8543	-4.3604
28	6.2196	0.7487	2.3831	1.9749	1.5768	6.1155	-0.2605	-0.7272	0.7611	-0.0154	0.1092	0.4566	-0.8456	-0.7857	0.0296	0.2344	-0.012	-0.0037	0.1837	0.079	0.3139	-13.4365	31.9733	4.179
29	4.6305	0.0565	1.3972	1.2832	-0.1103	3.0239	0.3589	0.1643	0.1602	-0.0944	-0.3145	0.0779	0.4062	0.1226	-0.1335	0.1688	0.0035	0.0077	0.112	0.0485	0.1566	-1.2314	26.2217	0.7975
30	3.4927	-1.8025	-0.4667	7.0294	5.9263	5.2493	0.2567	-0.6306	0.0808	0.6178	0.0395	-0.9833	-0.6291	0.6779	-0.468	0.4364	-0.1389	-0.0328	0.3577	0.0596	0.2722	11.7469	22.7228	4.0297
31	3.2088	0.1338	0.8103	2.2337	-0.7914	1.3293	0.0712	-0.035	-0.0025	0.1251	0.0082	0.4067	0.1664	-0.2298	-0.036	0.2083	-0.0335	0.0508	0.1468	0.0142	0.1979	-8.9966	20.4257	2.1068
32	1.1496	-1.8388	-0.7589	3.0761	0.8446	1.2657	-0.0739	-0.1537	-0.4589	0.922	-0.276	1.0152	0.2846	0.5052	-0.4307	0.0695	-0.2162	-0.0823	0.0339	-0.1924	0.132	-23.6673	7.547	52.7223
33	3.207	2.3516	-1.3024	4.2108	-1.4123	6.2505	0.1456	-0.3381	-0.333	-0.127	-0.3843	-0.8652	1.3419	0.3555	0.4378	-0.084	0.0815	0.0779	0.3158	-0.0262	0.2025	-14.4616	-8.7995	53.3754
34	6.5601	-0.7836	-0.4804	4.6735	0.0271	3.33	0.3335	1.3738	0.5394	-1.0155	-0.0843	0.6515	0.3367	0.2697	-0.0332	0.2958	0.1774	0.0584	0.0088	-0.2092	-0.0547	-22.0962	7.093	37.155
35	2.7288	-1.5009	1.414	4.4886	-1.2275	1.3086	0.0616	-0.3248	0.1619	0.0018	-0.1372	-0.4472	0.1013	0.0571	0.0249	0.1909	-0.1122	0.0284	0.3161	-0.0229	0.1969	-16.545	7.0187	48.308
36	1.0548	-1.1508	-0.2168	3.3111	0.8902	0.6209	0.0015	-0.0936	0.038	-0.1694	-0.0111	-0.2419	-0.1462	0.1787	0.014	0.1886	0.0004	0.0365	0.2199	-0.0263	0.1664	-21.0666	3.5923	43.5324
37	5.4979	-0.0401	4.7595	0.4973	0.9917	8.6101	0.2033	0.2749	-0.6797	0.3667	-0.1165	-0.1563	0.4595	1.418	-0.0423	0.2743	0.0293	-0.0579	0.346	0.0687	0.3325	-13.2307	-13.8906	39.5549
38	2.6604	-1.8575	-0.9995	4.2327	0.7101	0.8519	0.0386	-0.0452	-0.0399	0.2056	-0.0079	-0.1778	-0.0274	0.2169	-0.0658	0.1238	-0.0391	-0.0345	0.1611	0.014	0.1578	-27.4417	3.2269	47.5447
39	8.4632	-2.3255	-2.5967	3.4674	0.9836	4.4607	0.8624	-1.3431	0.3265	0.7239	0.057	-0.916	0.3718	-0.4833	-0.0153	0.1656	0.0477	-0.1109	0.1716	0.0985	0.2228	-26.4053	-6.2156	48.5801
40	4.1683	0.3684	-0.9808	2.5808	0.525	3.2372	-0.0305	0.0281	-0.4362	0.1113	0.0933	-0.3623	0.0604	0.0011	-0.0347	0.2366	-0.0331	-0.0289	0.0802	-0.0087	0.2145	-25.0664	24.0862	65.9414
41	5.5884	0.7903	-2.4004	1.8068	1.0062	2.3995	-0.0083	-0.2286	-0.4346	0.2824	0.0148	-0.325	0.319	0.3701	0.0129	0.2693	0.0358	-0.0035	0.1799	-0.0089	0.2302	-22.3333	20.7642	63.7098
42	2.6901	3.1386	-3.3248	9.5313	-8.4075	8.415	-0.3372	0.3839	-0.7593	1.3195	0.8825	0.8656	0.0488	-1.5471	-0.5223	0.5355	0.0924	0.0864	0.4175	-0.0392	0.3757	-41.11	28.2519	58.4686
43	3.9558	0.3864	0.7746	2.056	0.908	1.4394	0.1878	-0.276	-0.0883	0.2396	0.0447	-0.2775	0.0924	0.0564	-0.2399	0.1874	0.0044	-0.0211	0.1507	0.0019	0.214	-21.5224	30.5718	65.4312
44	5.2359	-0.1158	-0.7957	1.1122	-1.4145	2.2162	-0.4106	0.6935	-0.9387	-0.0156	-0.3852	0.5507	0.8093	-0.1418	0.2811	0.3163	-0.0943	0.0612	0.1559	0.0165	0.1959	-34.287	-17.3647	35.6209
45	1.5785	-0.8144	1.9902	2.6587	-1.5123	5.1821	-0.5792	-0.3821	-0.3869	0.6871	0.2963	1.1953	-0.3197	-1.0212	-0.0673	0.031	0.0066	-0.1412	0.2849	-0.0117	0.1475	-44.3104	-10.7144	43.3843
46	2.6072	-0.6561	-0.5974	0.2733	-0.4409	2.9952	-0.1524	0.5311	0.6567	-0.5263	0.1596	0.2779	-0.2986	-0.023	0.0888	0.2078	-0.0343	-0.0706	0.1281	0.0428	0.2017	-27.7362	-4.623	28.1312
47	6.0609	-0.9115	-1.6095	1.7772	-1.9552	3.4657	0.4832	1.0979	0.1582	-0.2396	-0.7099	-0.0252	-0.1484	-0.2139	-0.1315	0.1333	0.0579	-0.0515	0.2257	-0.0924	0.1487	-32.901	-7.1698	25.4702
48	7.627	-1.5287	-3.4289	0.9937	1.6762	4.3208	-0.5436	1.3631	-1.0887	-0.2255	0.0969	0.1195	0.7344	-0.4548	0.2878	0.4009	-0.0317	0.1003	0.2944	-0.048	0.2981	-34.3459	-17.5502	28.7198
49	3.4888	-0.8977	-2.2283	1.5798	1.0226	2.0805	-0.2553	-0.4714	-0.091	0.0438	0.2559	-0.0988	-0.1002	0.2563	0.0028	0.1697	0.0164	-0.0231	0.1277	0.0398	0.1095	-34.8728	-5.3217	35.6395
50	2.6958	0.1743	-0.819	-0.0492	0.1139	1.65	-0	-0.1005	0.0769	-0.1294	-0.0985	0.0333	-0.0728	-0.0873	0.1205	0.131	-0.0062	-0.023	0.1803	-0.0023	0.1101	-32.6427	-5.9674	38.2251
51	4.326	-0.1529	-1.936	0.0152	-0.1531	1.8387	-0.185	-0.3891	-0.1398	0.1058	0.2746	-0.1645	0.0642	0.1466	-0.0591	0.1998	-0.0087	-0.0171	0.2089	-0.0064	0.1346	-32.2726	-11.2794	43.3722
52	2.3724	1.4691	0.4192	2.5042	0.2283	4.363	-0.0902	-0.3311	0.1608	-0.355	-0.0278	0.2646	-0.3222	-0.6182	0.2419	0.3747	0.0375	-0.0067	0.1669	0.0426	0.2979	-31.4878	46.5843	53.1191
53	1.008	-0.3237	-1.3637	1.0332	-1.1093	8.4127	-0.2596	-0.3183	0.2837	-0.5344	0.0809	-0.367	-0.4651	1.5276	-0.045	0.3659	-0.0364	0.0197	0.2159	0.1407	-0.0524	-19.5764	50.5421	60.026
54	2.0701	1.2906	1.9822	4.0049	2.2994	2.3022	-0.098	0.3514	-0.0731	-0.2992	0.3863	0.0262	-0.0645	0.0369	-0.2024	0.4171	-0.0407	0.1053	0.2845	-0.0454	0.2281	-26.2662	35.7587	43.7882
55	3.094	2.9011	-2.5714	6.1574	-1.7408	2.1326	-0.7569	0.7855	0.391	-1.1641	0.4317	0.7461	-0.5972	-0.1778	0.2584	0.5101	0.1198	-0.0661	0.3808	0.0124	0.2459	-32.2891	46.5384	46.327
56	1.0798	-0.7279	-0.1521	2.676	0.5526	2.1529	-0.3668	-0.1254	-0.2029	-0.5394	0.3118	-0.2044	-0.1373	0.2623	0.049	0.2391	-0.0195	0.0533	0.2516	0.0057	0.1308	-21.8207	39.4161	52.5134
57	3.5532	-3.176	1.5969	5.6637	-4.7312	5.0802	-0.3478	-0.1931	0.7194	0.2161	-0.3469	-1.3014	-0.7389	1.1026	0.5174	0.425	-0.0622	0.0361	0.3126	-0.0118	0.4003	-10.0515	39.7765	59.5815
58	0.4084	0.7188	1.0023	1.2749	1.6018	2.589	0.0445	-0.0861	0.0495	-0.1421	-0.1878	0.1854	-0.0667	-0.178	0.0448	0.2999	0.0173	-0.0383	0.2568	-0.0149	0.271	-29.9934	38.9952	56.0838
59	5.2866	1.8514	2.1289	2.9918	-1.0904	1.991	1.215	0.2174	1.9112	0.5391	-0.4431	0.7649	-2.0167	-1.2151	0.2556	0.1928	-0.1013	0.13	0.3922	-0.2652	0.6551	-35.9455	41.8964	59.1095

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -2 through 10 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 11 through 20 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 21 through 39 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 40 through 58 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 59 through 73 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 74 through 85 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 86 through 117 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 1 through 10 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 11 through 20 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 21 through 39 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 40 through 52 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 53 through 58 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 59 through 73 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 74 through 85 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 86 through 107 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 108 through 117 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 1 through 10 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 11 through 20 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 21 through 39 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 40 through 58 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 59 through 73 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 74 through 93 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 94 through 117 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 1 through 10 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 11 through 20 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 21 through 31 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 32 through 39 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 40 through 58 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 59 through 73 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 74 through 85 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 86 through 116 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid -2 through 10 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 11 through 20 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 21 through 31 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 32 through 52 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 53 through 73 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 74 through 85 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 86 through 107 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 108 through 117 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 1 through 30 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 31 through 73 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 74 through 85 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 86 through 117 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 1 through 10 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 11 through 20 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 21 through 31 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 32 through 39 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 40 through 58 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 59 through 73 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 74 through 100 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 101 through 117 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 1 through 10 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 11 through 20 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 21 through 39 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 40 through 58 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 59 through 73 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 74 through 85 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 86 through 112 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 113 through 117 )

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