PDB-3s52: Crystal structure of a putative fumarylacetoacetate hydrolase fam...

ID or keywords:

Entry

Database: PDB / ID: 3s52

Title

Crystal structure of a putative fumarylacetoacetate hydrolase family protein from Yersinia pestis CO92

Components

Putative fumarylacetoacetate hydrolase family protein

Keywords

HYDROLASE / CSGID /

Structural Genomics / Center for Structural Genomics of Infectious Diseases

Function / homology

Fumarylacetoacetate hydrolase; domain 2 / Fumarylacetoacetase-like, C-terminal domain / Fumarylacetoacetase-like, C-terminal / Fumarylacetoacetase-like, C-terminal domain superfamily / Fumarylacetoacetate (FAA) hydrolase family /

isomerase activity /

Alpha-Beta Complex / Alpha Beta /

Putative isomerase

Function and homology information

Biological species

Yersinia pestis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.012 Å

Authors

Nocek, B. / Zhou, M. / Grimshaw, S. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: TO BE PUBLISHED
Title: Crystal structure of a putative fumarylacetoacetate hydrolase family protein from Yersinia pestis CO92
Authors: Nocek, B. / Zhou, M. / Grimshaw, S. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	May 20, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 29, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3s52.cif.gz	340.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3s52.ent.gz	292.9 KB	Display	PDB format
PDBx/mmJSON format	3s52.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/s5/3s52 ftp://data.pdbj.org/pub/pdb/validation_reports/s5/3s52	HTTPS FTP

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Related structure data

Similar structure data	5tue-2 6kih-4 3vxi-d 4lqy-d 4w7j-1 5tui-2 4rsq-2 1x8r-d 3ot5-2 2gsu-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: idp04037

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Putative fumarylacetoacetate hydrolase family protein

B: Putative fumarylacetoacetate hydrolase family protein

C: Putative fumarylacetoacetate hydrolase family protein

D: Putative fumarylacetoacetate hydrolase family protein

hetero molecules

98 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative fumarylacetoacetate hydrolase family protein

D: Putative fumarylacetoacetate hydrolase family protein

hetero molecules

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

2

B: Putative fumarylacetoacetate hydrolase family protein

C: Putative fumarylacetoacetate hydrolase family protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	61.169, 92.143, 157.950
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Putative fumarylacetoacetate hydrolase family protein / Putative fumarylacetoacetate hydrolase family protein Mass: 24379.922 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Yersinia pestis (bacteria) / Strain: CO92 / Gene: y2229 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): Bl21DE3 / References: UniProt: Q8D0F9
#2: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 622 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.28 Å³/Da / Density % sol: 46.11 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 2.5M Ammonium sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 10, 2011 / Details: mirrors
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2→37 Å / Num. all: 59586 / Num. obs: 55688 / % possible obs: 93.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.5 % / R_merge(I) obs: 0.133 / Net I/σ(I): 12
Reflection shell	Resolution: 2→2.03 Å / % possible all: 92.3

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		phasing
SHELX		model building
ARP/wARP		model building
MOLREP		phasing
PHENIX	(phenix.refine: 1.7_650)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
SHELX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.012→36.801 Å / SU ML: 0.24 / σ(F): 0 / Phase error: 20.59 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2108	2646	5.07 %
R_work	0.1602	-	-
obs	0.1629	52175	86.86 %
all	-	54821	-

Solvent computation

Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 42.67 Å² / k_sol: 0.388 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	5.0891 Å²	-0 Å²	-0 Å²
2-	-	-2.0805 Å²	0 Å²
3-	-	-	-3.0086 Å²

Refinement step

Cycle: LAST / Resolution: 2.012→36.801 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6485	0	26	622	7133

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	6653
X-RAY DIFFRACTION	f_angle_d	1.251	9028
X-RAY DIFFRACTION	f_dihedral_angle_d	13.514	2452
X-RAY DIFFRACTION	f_chiral_restr	0.089	1026
X-RAY DIFFRACTION	f_plane_restr	0.007	1175

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 (%)
2.0123-2.0489	0.2903	120	0.2173	1994	X-RAY DIFFRACTION	67
2.0489-2.0883	0.3216	117	0.1993	2390	X-RAY DIFFRACTION	81
2.0883-2.1309	0.2848	127	0.1981	2446	X-RAY DIFFRACTION	83
2.1309-2.1773	0.2546	133	0.1765	2499	X-RAY DIFFRACTION	84
2.1773-2.2279	0.2396	153	0.174	2465	X-RAY DIFFRACTION	84
2.2279-2.2836	0.2118	130	0.1647	2533	X-RAY DIFFRACTION	85
2.2836-2.3453	0.2425	140	0.1633	2554	X-RAY DIFFRACTION	86
2.3453-2.4143	0.2342	132	0.1628	2573	X-RAY DIFFRACTION	87
2.4143-2.4923	0.2347	123	0.1636	2642	X-RAY DIFFRACTION	88
2.4923-2.5813	0.2357	142	0.1729	2630	X-RAY DIFFRACTION	88
2.5813-2.6846	0.2283	134	0.1648	2700	X-RAY DIFFRACTION	90
2.6846-2.8068	0.2234	138	0.1632	2701	X-RAY DIFFRACTION	91
2.8068-2.9547	0.2145	146	0.17	2718	X-RAY DIFFRACTION	91
2.9547-3.1397	0.1988	153	0.1618	2772	X-RAY DIFFRACTION	92
3.1397-3.382	0.219	152	0.1588	2803	X-RAY DIFFRACTION	93
3.382-3.722	0.2123	146	0.1448	2786	X-RAY DIFFRACTION	92
3.722-4.2599	0.1606	153	0.1322	2787	X-RAY DIFFRACTION	91
4.2599-5.3644	0.1357	147	0.1259	2746	X-RAY DIFFRACTION	89
5.3644-36.807	0.2228	160	0.1814	2790	X-RAY DIFFRACTION	87

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	0.1293	0.1774	0.0654	0.3122	0.2082	0.2788	0.0687	0.0678	0.0587	0.0185	-0.0864	0.0587	0.0922	0.0434	0.028	0.0473	0.015	-0.013	0.0672	0.0006	0.0767	34.7296	38.8774	-17.7575
2	0.1526	0.04	-0.0071	0.0366	-0.0223	0.0888	-0.0178	0.0041	0.0578	0.0029	-0.0083	0.0189	-0.109	0.0538	0.0132	0.0869	-0.03	-0.005	0.0879	-0.0059	0.0701	43.9304	47.5404	-10.1374
3	0.3972	0.116	0.0753	0.1117	0.1734	0.3712	0.1119	-0.0027	-0.0223	-0.0913	0.0016	0.0127	-0.2129	-0.0029	-0.0458	0.1534	-0.0105	0.0279	0.0832	-0.0047	0.0954	41.3451	55.6125	-21.2414
4	0.1426	0.036	0.0179	0.0568	0.0743	0.1079	0.0875	-0.0071	-0.027	0.083	-0.0138	-0.0381	-0.0647	0.0019	-0.0318	0.0859	0.0042	0.0264	0.0585	0.0201	0.0921	36.0232	34.4075	-10.2501
5	0.0842	0.0029	0.0047	0.0298	-0.0851	0.2764	0.0387	-0.0502	-0.1372	0.0807	-0.0941	0.0234	0.05	0.025	0.0217	0.1256	-0.0149	0.0161	0.0686	0.0108	0.1201	39.0211	31.8372	-8.8992
6	0.1827	-0.1934	0.0102	0.2049	0.0032	0.4163	-0.0134	-0.0143	0.0664	-0.0436	-0.1204	-0.0739	-0.0605	-0.0145	0.0237	0.1095	-0.0465	0.0064	0.0597	-0.0145	0.1228	43.4099	59.3072	-8.0442
7	0.1932	0.064	0.0677	0.3549	0.0369	0.032	0.0534	-0.0335	0.0488	-0.0549	-0.0762	0.0728	0.0294	-0.0784	0.0037	0.1223	-0.0195	0.0032	0.0909	0.0104	0.099	37.4931	46.9217	-15.2816
8	0.3303	0.0698	0.0185	0.1083	-0.0476	0.4036	-0.0799	0.0626	-0.107	-0.0149	-0.0545	-0.1154	0.1521	0.1172	0.0307	0.1308	0.0227	0.0091	0.1161	0.0001	0.1268	49.738	35.9067	-20.2156
9	0.1893	0.1598	-0.1104	0.5205	0.1051	0.2936	-0.1007	-0.0472	-0.0097	-0.0764	-0.0006	-0.056	-0.0249	0.0425	0.0535	0.1348	-0.0137	-0.0109	0.1225	0.0427	0.1925	55.3706	47.7706	-23.7037
10	0.0985	0.0091	0.0582	0.0771	0.0632	0.0738	0.0196	0.0418	-0.0328	0.0329	-0.0413	0.0065	0.0212	0.0561	-0.0342	0.0637	-0.0016	-0.0104	0.08	0.0151	0.0655	43.3158	39.7488	-8.3957
11	0.3193	0.0408	0.1833	1.0677	0.3024	0.1781	0.0043	0.2182	0.0132	-0.2558	-0.0151	-0.0236	-0.1111	0.1082	-0.0254	0.1441	0.0418	0.0114	0.1927	-0.0108	0.0635	47.8208	45.2584	-27.9717
12	0.0647	0.0153	-0.0004	0.0667	0.0024	0.0001	0.0126	0.1282	0.0332	-0.0744	0.0673	0.0289	0.0486	0.0003	-0.0352	0.1755	0.0556	-0.0386	0.2655	-0.0039	0.1043	43.3626	47.3451	-30.6116
13	0.4704	0.147	0.6367	0.2003	0.1882	1.1335	-0.1256	0.0817	0.0499	-0.0239	-0.0266	0.0173	-0.1383	0.0773	-0.1103	0.088	-0.0153	-0.1254	0.1517	-0.1447	0.2725	26.0726	25.0066	23.022
14	0.2638	0.0644	-0.0049	0.0487	0.0769	0.1772	0.0022	0.0075	-0.0629	0.062	0.001	-0.0499	0.082	-0.0489	0.0214	0.1613	-0.0338	0.0068	0.1095	-0.0215	0.0852	37.414	27.0986	32.9888
15	0.0713	0.0596	-0.0073	0.0524	-0.0153	0.0355	0.009	0.0224	-0.0084	0.0241	0.0137	-0.0036	0.025	0.0127	-0.0247	0.7005	-0.1982	-0.015	0.751	-0.0554	0.4785	44.9919	13.9935	43.6208
16	0.0739	-0.0697	0.0548	0.0998	-0.0479	0.0452	-0.0266	-0.0646	-0.0072	0.0277	0.0258	-0.0169	-0.0091	0.0575	0.0053	0.36	0.0682	-0.1116	0.4019	-0.0284	0.2349	48.6103	27.7606	45.962
17	0.1194	0.0053	0.0051	0.0573	0.0401	0.0937	-0.1117	0.0135	-0.0506	-0.0503	-0.0326	0.0338	-0.0049	-0.0854	-0.005	0.1013	-0.0333	0.0234	0.1256	-0.0446	0.1266	38.1932	20.7178	24.7292
18	0.0376	0.0652	0.021	0.1915	-0.0632	0.2187	-0.0437	-0.0386	-0.0056	-0.0478	0.024	0.1255	0.1248	0.0277	-0.0049	0.1156	-0.0362	0.0481	0.1565	-0.0336	0.1235	39.9397	18.7448	29.5911
19	0.257	-0.2338	-0.267	0.5417	0.1508	0.4644	-0.0468	0.0659	-0.028	0.1252	-0.0207	0.0111	0.015	-0.1607	0.0323	0.1147	0.0309	0.0136	0.152	-0.0637	0.1623	32.3655	38.0449	40.7804
20	0.3162	-0.0878	-0.1086	0.1109	0.0509	0.1992	-0.0394	0.0054	0.0115	0.1197	-0.045	0.0628	0.1601	-0.0476	0.0473	0.1432	-0.0089	0.0436	0.1334	-0.017	0.1826	45.2101	16.9946	31.602
21	0.0331	0.069	0.0731	0.2136	0.0812	0.2573	-0.0889	0.0311	0.0435	0.0368	-0.0637	0.1649	0.0241	0.0052	-0.008	0.0792	-0.0155	0.042	0.1185	-0.0327	0.1409	42.1985	21.8087	29.1855
22	0.2197	0.0849	0.0415	0.1557	-0.0208	0.3082	0.0368	-0.0739	-0.0819	0.0244	-0.0101	-0.0093	0.1658	-0.0918	0.0554	0.274	-0.1226	0.144	0.2295	-0.0527	0.2011	30.3682	12.4638	38.7652
23	0.2231	-0.0954	-0.0229	0.1939	0.1248	0.1497	-0.0473	-0.0833	0.0698	0.0964	0.0498	-0.0476	0.1806	-0.0988	0.0258	0.1162	-0.0183	0.0126	0.1126	-0.0357	0.0793	38.484	25.8707	38.6322
24	0.0899	0.0586	-0.0265	0.0457	-0.0376	0.0569	0.0284	0.0045	-0.0125	0.0575	-0.0128	0.0258	0.0624	-0.0533	0.0781	0.2171	-0.1323	0.107	0.1716	-0.0757	0.1798	30.5385	8.6008	27.7621
25	0.0509	-0.0323	-0.0353	0.0806	0.0371	0.0714	0.0255	0.0223	0.0261	-0.0764	-0.0291	-0.0385	0.0248	0.0285	0.0075	0.0847	0.0198	0.006	0.0838	0.0088	0.0701	47.308	41.0384	15.7249
26	0.9341	0.0656	0.3763	0.9908	0.1192	0.1601	0.0055	-0.0682	-0.0215	0.3071	-0.0237	-0.2019	-0.0271	-0.0594	-0.0195	0.1355	-0.0073	-0.0273	0.2003	-0.0054	0.1236	69.0609	31.4542	27.0582
27	0.1793	-0.0513	0.0148	0.2502	0.0048	0.1603	0.04	-0.0454	0.0463	-0.0852	-0.0365	0.0238	0.0334	0.043	-0.0076	0.099	-0.003	0.0113	0.0847	-0.012	0.0877	52.9554	35.3373	23.3515
28	0.0789	-0.0991	-0.0485	0.2151	-0.0141	0.1524	-0.0295	0.0144	-0.0023	0.2091	-0.0525	0.1147	-0.0498	0.0258	0.0135	0.171	-0.007	0.0174	0.1209	-0.016	0.1011	55.2932	42.6018	28.3464
29	0.1428	-0.0505	0.0487	0.176	-0.2057	0.3029	-0.033	0.0767	-0.0276	-0.0745	-0.0796	0.0605	0.0827	0.1049	0.0131	0.1748	0.0007	-0.026	0.0935	-0.0031	0.0698	50.5626	25.6009	6.6193
30	0.3262	-0.0639	-0.1246	0.5612	-0.1833	0.1293	0.0086	-0.18	-0.0881	0.1396	0.0137	0.018	-0.059	0.0407	-0.0203	0.0668	-0.014	-0.006	0.1098	-0.0108	0.1008	55.2259	39.2457	14.8311
31	0.1783	0.0835	-0.0646	0.1096	-0.0564	0.2835	0.0571	-0.0034	-0.0667	0.0647	-0.0398	-0.0179	-0.0988	0.0485	0.0075	0.1515	-0.0045	-0.0104	0.1806	-0.0262	0.1011	58.4441	31.4864	37.4915
32	0.0268	0.0058	-0.0097	0.016	0.0359	0.1542	0.0128	-0.0245	-0.0094	0.0402	-0.0712	0.032	-0.0775	-0.0113	-0.0063	0.1069	-0.033	0.0183	0.09	-0.0134	0.0752	52.0644	38.176	24.824
33	0.1362	-0.0707	0.0978	0.0394	-0.0506	0.0724	0.03	-0.0486	0.0594	-0.0369	0.0252	-0.0628	0.0285	0.0929	0.0013	0.0749	-0.021	0.0158	0.1875	-0.011	0.1386	63.4637	40.6507	8.6068
34	0.4166	0.1642	0.0745	0.1846	-0.1801	0.4055	-0.0378	-0.0131	-0.0252	0.0123	-0.0385	-0.0564	-0.045	0.0286	0.0194	0.126	-0.037	0.023	0.1689	-0.0476	0.1383	67.7306	48.7755	25.5073
35	0.1271	-0.1163	0.0542	0.1358	0.0187	0.2208	0.0662	0.0567	0.0246	-0.0416	-0.042	0.063	0.1225	0.1073	-0.0117	0.0841	0.0043	0.0126	0.0995	-0.0103	0.0905	57.035	29.5807	15.7679
36	0.0842	-0.0663	0.0733	0.2231	-0.1929	0.6257	-0.0029	-0.1091	0.0899	0.0881	0.0214	-0.1412	-0.26	0.0519	-0.0511	0.2029	-0.0486	0.0438	0.1702	-0.0592	0.152	60.9763	50.2789	25.0177
37	0.1922	-0.2003	-0.0245	0.3507	-0.0051	0.0103	0.0259	-0.0492	-0.0881	0.0159	-0.0184	-0.0982	0.0478	-0.0083	0.0176	0.0874	-0.0778	0.004	0.161	0.0181	0.4057	13.4836	43.0318	-4.8119
38	0.2425	-0.0023	-0.0867	0.1909	-0.1458	0.1631	0.0597	-0.1641	0.1002	0.1595	0.0431	0.2388	-0.0982	-0.0534	0.048	0.088	-0.0046	0.0503	0.0798	-0.0076	0.1554	21.1634	52.4387	-3.0887
39	0.5547	0.1981	-0.024	0.305	0.0043	0.1426	0.1054	-0.0841	0.0606	0.0361	0.0024	0.0864	0.0783	-0.0974	-0.0401	0.1231	-0.0172	0.0462	0.1641	0.0322	0.1587	25.2835	45.375	9.8445
40	0.0768	-0.0391	0.0861	0.0652	-0.1135	0.2704	-0.0866	0.0915	0.0939	0.0537	-0.0156	0.0294	-0.1458	-0.0156	-0.003	0.1091	0.065	0.0436	0.1418	0.0449	0.1831	18.8018	59.8591	-11.5664
41	0.0187	0.0251	0.0067	0.0521	0.0365	0.0493	-0.0256	0.0946	0.0611	0.0503	-0.0234	0.0884	0.0082	-0.0298	-0.0219	0.0657	0.0682	0.0942	0.1713	0.0504	0.2232	13.0814	58.1215	-7.4512
42	0.5613	-0.0059	-0.0338	0.4359	0.0436	0.2867	-0.0194	-0.0326	0.0181	0.1312	-0.0069	0.041	-0.0147	0.0522	-0.0045	0.155	-0.0087	0.0342	0.1606	-0.0297	0.1693	32.2793	51.6569	7.7325
43	0.035	-0.0414	0.0284	0.0521	-0.038	0.044	-0.0268	-0.0243	0.0223	0.0877	-0.0055	0.027	0.0277	0.0658	-0.0057	0.12	-0.02	0.0256	0.1216	-0.0155	0.0818	35.832	50.3536	2.0062
44	0.1898	0.0056	0.0011	0.0783	-0.0425	0.0289	0.128	-0.0251	0.1541	0.0709	0.0541	0.1529	-0.197	-0.0422	0.0534	0.141	0.0858	0.1637	0.149	0.0678	0.2923	12.0746	57.6161	3.0182
45	0.0481	-0.0026	-0.002	0.006	-0.0092	0.0326	0.0125	0.0096	0.0006	0.0358	0.0577	0.0332	-0.0502	0.0166	-0.0188	0.1871	-0.0092	0.072	0.1332	-0.0638	0.2689	18.0101	58.8106	16.15
46	0.0603	-0.0671	0.0245	0.0796	-0.0288	0.0091	0.0554	0.0397	0.0795	0.0809	-0.0315	0.1282	-0.0462	0.0109	-0.0931	0.1277	0.1289	0.1686	-0.1076	-0.0436	0.2419	21.3762	65.8286	-4.0507
47	0.2153	0.0291	0.0108	0.018	-0.0545	0.2118	0.0881	0.0177	0.1438	0.1025	0.0337	0.1927	-0.1704	0.0307	-0.0603	0.1495	-0.0257	0.0496	0.0851	-0.0113	0.1182	24.2416	56.5646	-3.1811
48	0.1497	-0.068	-0.0831	0.1116	0.0019	0.2054	0.0828	-0.1433	0.105	0.136	-0.0136	0.0692	0.0285	-0.0035	-0.0036	0.2411	-0.0164	0.1639	0.1989	-0.0151	0.2396	13.8378	49.4972	12.4679

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:27)
2	X-RAY DIFFRACTION	2	(chain A and resid 28:55)
3	X-RAY DIFFRACTION	3	(chain A and resid 56:71)
4	X-RAY DIFFRACTION	4	(chain A and resid 72:82)
5	X-RAY DIFFRACTION	5	(chain A and resid 83:101)
6	X-RAY DIFFRACTION	6	(chain A and resid 102:116)
7	X-RAY DIFFRACTION	7	(chain A and resid 117:136)
8	X-RAY DIFFRACTION	8	(chain A and resid 137:152)
9	X-RAY DIFFRACTION	9	(chain A and resid 153:158)
10	X-RAY DIFFRACTION	10	(chain A and resid 159:198)
11	X-RAY DIFFRACTION	11	(chain A and resid 199:211)
12	X-RAY DIFFRACTION	12	(chain A and resid 212:218)
13	X-RAY DIFFRACTION	13	(chain B and resid 1:12)
14	X-RAY DIFFRACTION	14	(chain B and resid 13:27)
15	X-RAY DIFFRACTION	15	(chain B and resid 28:34)
16	X-RAY DIFFRACTION	16	(chain B and resid 35:41)
17	X-RAY DIFFRACTION	17	(chain B and resid 42:60)
18	X-RAY DIFFRACTION	18	(chain B and resid 61:80)
19	X-RAY DIFFRACTION	19	(chain B and resid 81:94)
20	X-RAY DIFFRACTION	20	(chain B and resid 95:112)
21	X-RAY DIFFRACTION	21	(chain B and resid 113:137)
22	X-RAY DIFFRACTION	22	(chain B and resid 138:161)
23	X-RAY DIFFRACTION	23	(chain B and resid 162:198)
24	X-RAY DIFFRACTION	24	(chain B and resid 199:218)
25	X-RAY DIFFRACTION	25	(chain C and resid 2:24)
26	X-RAY DIFFRACTION	26	(chain C and resid 25:36)
27	X-RAY DIFFRACTION	27	(chain C and resid 37:55)
28	X-RAY DIFFRACTION	28	(chain C and resid 56:77)
29	X-RAY DIFFRACTION	29	(chain C and resid 78:91)
30	X-RAY DIFFRACTION	30	(chain C and resid 92:101)
31	X-RAY DIFFRACTION	31	(chain C and resid 102:116)
32	X-RAY DIFFRACTION	32	(chain C and resid 117:136)
33	X-RAY DIFFRACTION	33	(chain C and resid 137:147)
34	X-RAY DIFFRACTION	34	(chain C and resid 148:159)
35	X-RAY DIFFRACTION	35	(chain C and resid 160:192)
36	X-RAY DIFFRACTION	36	(chain C and resid 193:218)
37	X-RAY DIFFRACTION	37	(chain D and resid 1:6)
38	X-RAY DIFFRACTION	38	(chain D and resid 7:54)
39	X-RAY DIFFRACTION	39	(chain D and resid 55:70)
40	X-RAY DIFFRACTION	40	(chain D and resid 71:90)
41	X-RAY DIFFRACTION	41	(chain D and resid 91:99)
42	X-RAY DIFFRACTION	42	(chain D and resid 100:110)
43	X-RAY DIFFRACTION	43	(chain D and resid 111:127)
44	X-RAY DIFFRACTION	44	(chain D and resid 128:153)
45	X-RAY DIFFRACTION	45	(chain D and resid 154:158)
46	X-RAY DIFFRACTION	46	(chain D and resid 159:176)
47	X-RAY DIFFRACTION	47	(chain D and resid 177:198)
48	X-RAY DIFFRACTION	48	(chain D and resid 199:218)

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