PDB-5n1j: Crystal structure of the polysaccharide deacetylase Bc1974 from B...

ID or keywords:

Entry

Database: PDB / ID: 5n1j

Title

Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus

Components

Peptidoglycan N-acetylglucosamine deacetylase

Keywords

HYDROLASE / CE4 fold / polysaccharide deacetylase / Bacillus cereus / PgdA

Function / homology

Function and homology information

peptidoglycan-N-acetylglucosamine deacetylase / hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds / carbohydrate metabolic process / metal ion binding / plasma membrane
Similarity search - Function

Biological species

Bacillus cereus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Giastas, P. / Andreou, A. / Balomenou, S. / Bouriotis, V. / Eliopoulos, E.E.

Funding support

Greece, 1items

Citation

Journal: Biochemistry / Year: 2018
Title: Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Authors: Giastas, P. / Andreou, A. / Papakyriakou, A. / Koutsioulis, D. / Balomenou, S. / Tzartos, S.J. / Bouriotis, V. / Eliopoulos, E.E.

History

Deposition	Feb 6, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5n1j.cif.gz	357 KB	Display	PDBx/mmCIF format
PDB format	pdb5n1j.ent.gz	292.6 KB	Display	PDB format
PDBx/mmJSON format	5n1j.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5n1j_validation.pdf.gz	467.1 KB	Display	wwPDB validaton report
Full document	5n1j_full_validation.pdf.gz	468.5 KB	Display
Data in XML	5n1j_validation.xml.gz	38.7 KB	Display
Data in CIF	5n1j_validation.cif.gz	55.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/n1/5n1j ftp://data.pdbj.org/pub/pdb/validation_reports/n1/5n1j	HTTPS FTP

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Related structure data

Related structure data	5n1pC 5nc6C 5nc9C 5ncdC 5nekC 5nelC 2c1gS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5nel-d 5ncd-d 5nek-d 5nc9-d 5n1p-d 5nc6-d 3mq1-d 2iya-d 4ian-d 7cy4-d Search similar-shape structures by Omokage search (details) 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	#203 - Nov 2016 Aminopeptidase 1 and Autophagy similarity (1)

Deposited unit

A: Peptidoglycan N-acetylglucosamine deacetylase

B: Peptidoglycan N-acetylglucosamine deacetylase

C: Peptidoglycan N-acetylglucosamine deacetylase

D: Peptidoglycan N-acetylglucosamine deacetylase

hetero molecules

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

1

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	50.280, 117.668, 99.768
Angle α, β, γ (deg.)	90.00, 102.75, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Peptidoglycan N-acetylglucosamine deacetylase / Bc1974 Mass: 23407.607 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: We determined the residues 67-273. Each chain contains the zinc ion coordinating a conserved His-His-Asp motif. Source: (gene. exp.) Bacillus cereus (bacteria) / Gene: BC_1974 / Production host: Escherichia coli (E. coli) References: UniProt: Q81EJ6, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Formula: Zn Details: We determined the residues 67-273. Each chain contains the zinc ion coordinating a conserved His-His-Asp motif. Source: (gene. exp.) Bacillus cereus (bacteria) / Gene: BC_1974 / Production host: Escherichia coli (E. coli)
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 701 / 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: 3.07 Å³/Da / Density % sol: 59.99 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 5.6 / Details: 100 mM Sodium citrate, 10% ethanol, 30% PEG 4000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Feb 26, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.8→48.65 Å / Num. obs: 104340 / % possible obs: 99.8 % / Observed criterion σ(I): 2.1 / Redundancy: 6.7 % / B_iso Wilson estimate: 25.1 Å² / CC_1/2: 0.99 / R_sym value: 0.082 / Net I/σ(I): 2.43
Reflection shell	Resolution: 1.8→1.87 Å / Redundancy: 6.5 % / Num. unique obs: 10932 / CC_1/2: 0.8 / R_sym value: 0.89 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
PHENIX	1.8.4_1496	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2C1G

2c1g

Resolution: 1.8→45.266 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.96

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2023	5219	5 %	Random selection
R_work	0.1733	-	-	-
obs	0.1748	104340	99.84 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 1.8→45.266 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6604	0	52	701	7357

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	6856
X-RAY DIFFRACTION	f_angle_d	1.014	9241
X-RAY DIFFRACTION	f_dihedral_angle_d	12.036	2517
X-RAY DIFFRACTION	f_chiral_restr	0.04	958
X-RAY DIFFRACTION	f_plane_restr	0.005	1208

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 (%)
1.8-1.8205	0.3121	160	0.2654	3255	X-RAY DIFFRACTION	100
1.8205-1.8419	0.3251	180	0.2621	3279	X-RAY DIFFRACTION	100
1.8419-1.8643	0.3351	175	0.2658	3350	X-RAY DIFFRACTION	100
1.8643-1.8879	0.3361	162	0.2534	3234	X-RAY DIFFRACTION	100
1.8879-1.9128	0.2798	162	0.2368	3337	X-RAY DIFFRACTION	100
1.9128-1.939	0.2841	156	0.2333	3319	X-RAY DIFFRACTION	100
1.939-1.9667	0.266	176	0.2098	3242	X-RAY DIFFRACTION	100
1.9667-1.996	0.2428	193	0.2123	3352	X-RAY DIFFRACTION	100
1.996-2.0272	0.2186	194	0.1969	3251	X-RAY DIFFRACTION	100
2.0272-2.0605	0.2279	179	0.1969	3304	X-RAY DIFFRACTION	100
2.0605-2.096	0.2356	163	0.1971	3337	X-RAY DIFFRACTION	100
2.096-2.1341	0.2336	180	0.1841	3256	X-RAY DIFFRACTION	100
2.1341-2.1752	0.227	163	0.185	3337	X-RAY DIFFRACTION	100
2.1752-2.2196	0.209	143	0.184	3312	X-RAY DIFFRACTION	100
2.2196-2.2678	0.2111	184	0.193	3296	X-RAY DIFFRACTION	100
2.2678-2.3206	0.2473	166	0.1829	3314	X-RAY DIFFRACTION	100
2.3206-2.3786	0.2119	179	0.1827	3328	X-RAY DIFFRACTION	100
2.3786-2.4429	0.2312	180	0.1774	3243	X-RAY DIFFRACTION	100
2.4429-2.5148	0.2245	171	0.1818	3344	X-RAY DIFFRACTION	100
2.5148-2.596	0.2097	170	0.1763	3264	X-RAY DIFFRACTION	100
2.596-2.6887	0.1996	153	0.1869	3328	X-RAY DIFFRACTION	100
2.6887-2.7964	0.2272	168	0.1883	3339	X-RAY DIFFRACTION	100
2.7964-2.9236	0.2538	175	0.1912	3277	X-RAY DIFFRACTION	100
2.9236-3.0777	0.207	199	0.1869	3284	X-RAY DIFFRACTION	100
3.0777-3.2705	0.2211	191	0.1779	3295	X-RAY DIFFRACTION	100
3.2705-3.5229	0.2021	179	0.1737	3301	X-RAY DIFFRACTION	100
3.5229-3.8773	0.1546	176	0.1566	3346	X-RAY DIFFRACTION	100
3.8773-4.4379	0.1535	171	0.1324	3301	X-RAY DIFFRACTION	99
4.4379-5.5897	0.1542	176	0.1286	3353	X-RAY DIFFRACTION	100
5.5897-45.28	0.1559	195	0.1416	3343	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	2.48	0.5519	-0.2471	3.1447	-0.4479	2.7098	-0.105	0.1215	0.0213	-0.3863	0.1481	-0.1386	0.2309	0.2077	-0.0373	0.1634	0.0044	0.0254	0.1589	-0.0274	0.1585	2.339	-5.7034	39.7214
2	2.0408	-0.5437	-0.903	3.1707	1.7894	3.1806	0.0683	0.0192	0.0238	0.1069	-0.0768	0.2076	0.0227	-0.2277	0.0432	0.1547	-0.0066	0.0089	0.2046	0.0074	0.2301	-3.1447	-0.1741	52.8157
3	1.4853	1.0053	0.855	7.9302	4.7811	3.415	0.0284	-0.0656	-0.0035	0.3372	0.0193	0.1195	0.1012	-0.1555	-0.0858	0.2069	-0.0231	0.0231	0.1734	0.0192	0.2087	-5.2689	-7.1047	55.9758
4	1.1392	0.0904	0.3393	1.8505	0.0895	1.9413	0.0093	0.0263	-0.0307	0.115	-0.0089	0.0208	0.0064	0.0023	-0.0199	0.1578	0.0002	0.0044	0.1694	-0.0152	0.2144	3.3071	3.2657	53.0593
5	9.4394	-1.9227	3.1411	6.8164	-1.8168	9.1544	-0.3167	0.8286	0.3268	-0.841	-0.077	-0.7454	-0.6128	0.9331	0.2525	0.3328	-0.0518	0.096	0.2574	0.0505	0.2777	8.3379	11.0167	32.381
6	1.1847	-0.4152	0.5781	1.8654	0.1751	2.1519	-0.0827	0.2012	0.0929	-0.2362	0.0215	-0.5259	0.0208	0.6021	0.0646	0.1702	-0.0094	0.076	0.339	0.0074	0.329	12.0492	1.0994	39.9562
7	2.1481	-0.0744	-0.1138	3.2532	-0.1875	3.5181	-0.0053	-0.2181	-0.2364	0.266	0.0855	-0.3094	-0.1568	0.4643	-0.0443	0.1798	0.0128	-0.0184	0.236	-0.0352	0.2666	12.4896	2.181	58.7111
8	2.3895	0.4445	0.0961	2.6354	0.6955	2.8694	-0.0788	0.0243	-0.1381	0.2334	0.1596	-0.3372	0.4306	0.4155	-0.079	0.3613	0.0788	-0.0595	0.2354	-0.0024	0.2078	17.9731	6.6995	83.2254
9	4.8225	0.0988	0.2708	3.3223	-0.4448	2.8294	0.0103	-0.3161	-0.4359	0.1323	0.0008	0.0097	0.9251	-0.1104	-0.025	0.5261	-0.0203	-0.0101	0.2187	0.0589	0.1967	7.6107	-1.259	86.7221
10	2.0486	-0.2738	-0.0879	2.826	0.3117	2.4447	-0.0226	-0.1854	-0.0772	0.4662	0.0434	0.1691	0.1645	-0.0913	0.0009	0.3135	-0.0249	0.0038	0.1961	0.0364	0.1536	2.9583	11.5837	90.2647
11	0.8293	-1.2286	0.5997	5.5847	-0.092	0.61	0.0027	-0.1279	-0.2246	0.6036	-0.0008	0.4195	0.0502	0.0292	-0.0173	0.5363	-0.0028	0.0662	0.2425	0.0553	0.2251	1.5792	6.5499	96.3174
12	1.7498	-0.1618	0.1024	2.6675	-0.113	1.6523	0.0446	-0.2945	0.0361	0.4481	0.0753	0.1722	-0.1632	-0.0721	-0.1222	0.451	0.0038	0.0311	0.2576	0.0316	0.1891	5.1448	17.0076	95.9998
13	0.7885	-0.0913	0.3094	1.7355	0.5738	3.7492	-0.0534	0.0021	-0.003	0.2337	0.012	-0.0257	-0.027	-0.0557	0.0319	0.1772	0.0163	-0.0195	0.1609	0.0064	0.1807	13.0096	17.2853	78.6586
14	1.0585	-0.0405	-0.9999	2.2197	-0.4447	1.0462	-0.0526	-0.1121	0.0821	-0.0486	0.0144	-0.3626	-0.1464	0.168	0.0719	0.2438	0.0106	-0.0705	0.2465	-0.0116	0.2363	18.2553	17.7719	83.236
15	7.4626	1.8248	1.6807	4.5317	0.6017	4.0761	-0.1505	-0.247	0.0414	-0.0434	0.0906	-0.3891	0.3564	0.4272	0.0109	0.2421	0.0626	-0.0093	0.2431	-0.0002	0.1639	20.6147	10.7146	75.2375
16	6.2908	0.1351	-2.6156	4.104	-0.2642	6.0608	-0.3885	-0.6061	-0.4675	0.5021	0.083	-0.7534	0.5948	0.953	0.2952	0.3606	0.0786	-0.1481	0.3001	-0.0208	0.3336	25.047	12.738	89.5295
17	5.3384	-0.748	-0.2069	3.0165	-0.9783	4.6142	0.2128	-0.1849	0.3371	0.6994	-0.2002	-0.3394	-0.2319	0.2645	-0.0739	0.4441	0.0097	-0.0579	0.2526	-0.0371	0.1993	13.2434	23.1398	97.1948
18	2.8913	-0.7958	-0.7326	2.1968	0.049	2.586	-0.1648	-0.3657	0.1032	0.3075	0.1181	-0.5577	-0.0936	0.4578	0.0306	0.3857	0.0072	-0.098	0.3063	-0.0816	0.301	22.8046	45.991	96.7275
19	3.4013	0.7231	0.3448	3.9859	-0.1524	3.1096	-0.2208	-0.4261	0.2651	0.6497	0.3769	-0.0676	-0.2455	-0.0586	-0.133	0.4836	0.062	-0.0155	0.2812	-0.0567	0.203	10.7832	51.18	99.855
20	1.7879	0.1543	0.2043	1.8369	0.2267	1.6111	-0.0517	-0.1242	0.0276	0.1608	0.0426	-0.027	-0.2243	0.0037	-0.0103	0.377	0.0158	0.0371	0.2058	-0.0461	0.1758	7.3888	41.9704	89.668
21	0.5329	0.6464	0.1129	7.0174	4.409	3.1433	-0.0774	-0.0692	-0.0005	-0.0476	0.144	0.0257	-0.635	-0.1988	-0.0829	0.3926	0.0445	0.0056	0.2241	-0.0222	0.1935	3.8732	48.9043	88.1612
22	1.9186	-1.5304	-1.4302	4.287	2.4711	2.1427	0.0202	-0.082	0.2759	0.0422	0.2612	-0.0153	-0.6176	-0.0375	-0.2446	0.5162	-0.0252	-0.0156	0.1991	-0.033	0.2036	12.2619	49.9024	86.4333
23	1.233	0.0152	0.1934	1.9429	-1.8709	4.5555	-0.0462	0.0465	0.002	0.0843	0.0461	0.0707	0.0663	-0.228	-0.0073	0.3263	0.0104	0.0078	0.2062	-0.0332	0.1869	6.9271	36.6693	78.6814
24	1.8263	0.2154	0.6959	1.9154	-0.0023	1.9403	0.0121	-0.1376	0.0012	0.5598	-0.0397	-0.3074	-0.183	0.2034	-0.0546	0.4287	0.0178	-0.0351	0.2116	-0.0614	0.1823	17.0464	35.3339	90.7885
25	4.0069	0.1829	-0.1744	6.5011	-0.3028	8.7414	0.0186	-0.3057	-0.0471	0.8106	0.2312	-0.9628	0.6448	0.8988	-0.1732	0.4289	0.1073	-0.1524	0.4582	-0.0926	0.4734	28.2473	31.0028	100.7078
26	6.1505	-1.2733	-2.7613	4.9431	0.829	6.2146	-0.1912	-0.0681	-0.0875	0.1341	0.1496	-0.846	0.285	0.5698	0.0406	0.2696	0.0127	-0.0346	0.3257	-0.0681	0.3313	24.824	37.2572	89.8296
27	0.9064	0.0803	-1.1814	2.5919	-0.2973	1.5901	0.2022	0.1388	-0.2367	0.6269	0.0868	-0.868	0.2034	0.8304	-0.132	0.321	0.0522	-0.1548	0.5292	-0.1103	0.4189	28.1208	38.9091	100.0284
28	9.0592	-2.1436	3.1176	4.6112	0.5739	4.4606	-0.4412	0.2623	1.2074	-0.3331	0.0332	-1.2939	-0.4022	1.0796	0.3521	0.3423	-0.0833	0.0821	0.4969	-0.0255	0.4992	28.9637	46.6982	87.0707
29	2.1115	0.5304	-0.1537	4.3147	-0.9014	1.2749	0.271	0.3088	0.0891	-0.1527	0.026	-0.1882	-0.2083	0.2361	-0.2708	0.3417	-0.0335	0.0515	0.2676	-0.0604	0.2228	17.3997	39.7849	76.239
30	1.7134	-0.1541	-0.1032	2.3843	0.1587	1.9172	-0.1159	0.0315	0.1369	-0.1078	0.0743	-0.1735	-0.0819	0.2883	0.0164	0.1389	-0.0376	0.0155	0.1993	0.0188	0.2043	8.7544	35.4412	52.7859
31	6.8214	0.0704	-2.452	3.067	0.1696	5.4526	0.0907	-0.2493	0.4197	0.0598	-0.0326	0.1467	-0.5653	-0.2054	-0.066	0.1703	0.0052	-0.0077	0.1862	0.0184	0.2593	-1.9355	42.9901	55.4831
32	3.073	-0.019	0.0981	2.0761	0.2361	2.0693	-0.0188	-0.1956	-0.0866	-0.0276	0.0484	0.3901	-0.01	-0.2151	-0.0244	0.1045	0.0178	-0.0071	0.1639	0.0198	0.2012	-7.5907	30.1925	54.8667
33	0.9115	-0.6543	0.1406	3.5686	-0.1238	1.1402	0.0792	0.0955	0.0267	-0.1743	0.0017	0.4654	-0.0548	-0.2237	-0.0868	0.1317	-0.0054	-0.0385	0.1713	0.0203	0.2541	-9.4219	34.6529	48.9021
34	3.7634	-0.6031	0.9174	2.8446	-0.9938	4.7095	0.2303	0.1252	-0.6249	-0.1032	-0.182	0.5333	0.576	-0.473	0.0001	0.2174	-0.0255	-0.0578	0.22	-0.017	0.3258	-11.1521	19.4558	50.3764
35	0.9711	0.0899	1.0731	1.1018	0.3081	2.7843	-0.0274	0.042	0.0195	0.0391	0.0145	0.0672	-0.0025	0.0126	-0.033	0.1247	-0.0135	0.0141	0.1841	0.0097	0.1992	7.1991	24.6065	59.1787
36	2.2381	-0.4714	-0.5965	1.6282	0.1821	1.1437	-0.0682	0.0448	-0.0789	-0.0083	0.0867	-0.1751	0.0808	0.2217	-0.018	0.1571	-0.0126	0.0176	0.2454	0.0008	0.2208	9.1475	24.1912	52.4838
37	1.8249	-1.1963	-1.4796	2.9727	1.3321	2.9492	-0.0416	0.0782	0.1286	-0.0487	0.0186	-0.3943	-0.2137	0.4146	0.0647	0.1174	-0.0368	0.0008	0.2797	0.0103	0.2521	15.3295	31.305	58.028
38	2.0219	-0.5717	1.559	4.1898	0.1017	3.2338	-0.0054	0.7245	0.2035	-0.4201	-0.0212	-0.3495	-0.1451	0.3532	0.1325	0.2253	-0.0346	0.0629	0.2818	0.0275	0.1843	10.3673	29.7393	42.6835
39	3.5833	1.0504	-0.6742	4.458	-1.2698	4.4205	0.08	-0.0159	-0.202	-0.2771	-0.2015	-0.095	0.2577	0.2195	0.1535	0.1951	0.0103	-0.0196	0.2042	-0.0268	0.2471	-2.5097	18.7149	43.4422

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 68 through 117 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 118 through 139 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 140 through 155 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 156 through 203 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 204 through 218 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 219 through 260 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 261 through 272 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 68 through 101 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 102 through 117 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 118 through 139 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 140 through 155 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 156 through 182 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 183 through 218 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 219 through 232 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 233 through 248 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 249 through 260 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 261 through 272 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 68 through 101 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 102 through 117 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 118 through 139 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 140 through 155 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 156 through 165 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 166 through 182 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 183 through 203 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 204 through 218 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 219 through 232 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 233 through 248 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 249 through 260 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 261 through 272 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 68 through 101 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 102 through 117 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 118 through 139 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 140 through 165 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 166 through 182 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 183 through 218 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 219 through 232 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 233 through 248 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 249 through 260 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 261 through 272 )

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