PDB-5n1p: Crystal structure of the polysaccharide deacetylase Bc1974 from B...

ID or keywords:

Entry

Database: PDB / ID: 5n1p

Title

Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with N-hydroxynaphthalene-1-carboxamide

Components

Peptidoglycan N-acetylglucosamine deacetylase

Keywords

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

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: 1.448 Å

Authors

Giastas, P. / Andreou, A. / 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	Feb 28, 2018	Group: Experimental preparation / Source and taxonomy / Category: entity_src_gen / exptl_crystal_grow Item: _entity_src_gen.gene_src_strain / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _exptl_crystal_grow.temp
Revision 1.2	Oct 16, 2019	Group: Data collection / Category: reflns_shell
Revision 1.3	May 8, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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_asym_id / _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.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_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.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5n1p.cif.gz	355.8 KB	Display	PDBx/mmCIF format
PDB format	pdb5n1p.ent.gz	290.4 KB	Display	PDB format
PDBx/mmJSON format	5n1p.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/n1/5n1p ftp://data.pdbj.org/pub/pdb/validation_reports/n1/5n1p	HTTPS FTP

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Related structure data

Related structure data	5n1jC 5nc6C 5nc9C 5ncdC 5nekC 5nelC C: citing same article (ref.)
Similar structure data	6k9d-d 5lgc-d 5zms-7 5zms-3 6kk3-d 5zms-8 5zms-4 3b7m-3 2c79-d 5lfz-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

C: citing same article (ref.)

Similar structure data

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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

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

1

A: Peptidoglycan N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
23.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Peptidoglycan N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
23.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Peptidoglycan N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
23.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Peptidoglycan N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
23.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	196.103, 44.347, 99.132
Angle α, β, γ (deg.)	90.00, 98.83, 90.00
Int Tables number	5
Space group name H-M	C121

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Peptidoglycan N-acetylglucosamine deacetylase Mass: 23407.607 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source 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

#1: Protein

Peptidoglycan N-acetylglucosamine deacetylase

Mass: 23407.607 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
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

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Non-polymers , 6 types, 634 molecules

#2: Chemical	ChemComp-8GK / ~{N}-oxidanylnaphthalene-1-carboxamide Mass: 187.195 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Formula: C₁₁H₉NO₂ / Source: (gene. exp.) Bacillus cereus (bacteria) / Production host: Escherichia coli (E. coli)
#3: Chemical	ChemComp-ZN / ZINC ION / Peptidoglycan-N-acetylglucosamine deacetylase / Polysaccharide deacetylase Mass: 65.409 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Formula: Zn / Source: (gene. exp.) Bacillus cereus (bacteria) Gene: AT268_30040, B4155_0776, TQ94_03800, TU58_19865, WR51_09920, WR52_09510 Production host: Escherichia coli (E. coli)
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#7: Water	ChemComp-HOH / 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: 2.25 Å³/Da / Density % sol: 45.32 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 5.6 Details: 100 mM sodium citrate pH 5.6, 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: Jun 14, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.448→48.445 Å / Num. obs: 149666 / % possible obs: 98.93 % / Redundancy: 5.1 % / Net I/σ(I): 1

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.448→48.445 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.3 / Phase error: 20.03

	R_factor	Num. reflection	% reflection
R_free	0.1798	14542	5.01 %
R_work	0.1613	-	-
obs	0.1622	149666	98.93 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.448→48.445 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6652	0	16	622	7290

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	6907
X-RAY DIFFRACTION	f_angle_d	1.099	9334
X-RAY DIFFRACTION	f_dihedral_angle_d	12.001	2538
X-RAY DIFFRACTION	f_chiral_restr	0.042	963
X-RAY DIFFRACTION	f_plane_restr	0.006	1215

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 (%)
1.4483-1.4648	0.3955	402	0.3922	7632	X-RAY DIFFRACTION	82
1.4648-1.482	0.3292	493	0.3311	9264	X-RAY DIFFRACTION	99
1.482-1.5001	0.3239	481	0.3186	9129	X-RAY DIFFRACTION	100
1.5001-1.5191	0.3214	491	0.301	9259	X-RAY DIFFRACTION	100
1.5191-1.5391	0.3248	488	0.3081	9312	X-RAY DIFFRACTION	100
1.5391-1.5602	0.3283	486	0.3142	9240	X-RAY DIFFRACTION	100
1.5602-1.5825	0.3212	485	0.2943	9287	X-RAY DIFFRACTION	100
1.5825-1.6061	0.2719	484	0.2799	9256	X-RAY DIFFRACTION	100
1.6061-1.6312	0.2648	489	0.2467	9230	X-RAY DIFFRACTION	100
1.6312-1.6579	0.2408	491	0.228	9325	X-RAY DIFFRACTION	100
1.6579-1.6865	0.2213	488	0.2119	9212	X-RAY DIFFRACTION	100
1.6865-1.7172	0.2146	493	0.1896	9338	X-RAY DIFFRACTION	100
1.7172-1.7502	0.2072	492	0.1801	9307	X-RAY DIFFRACTION	100
1.7502-1.7859	0.2144	497	0.1801	9324	X-RAY DIFFRACTION	100
1.7859-1.8248	0.2091	489	0.1726	9304	X-RAY DIFFRACTION	100
1.8248-1.8672	0.1839	486	0.1701	9216	X-RAY DIFFRACTION	100
1.8672-1.9139	0.1958	493	0.1666	9285	X-RAY DIFFRACTION	100
1.9139-1.9657	0.1701	488	0.1518	9229	X-RAY DIFFRACTION	100
1.9657-2.0235	0.1768	494	0.1534	9372	X-RAY DIFFRACTION	100
2.0235-2.0888	0.1799	487	0.152	9207	X-RAY DIFFRACTION	99
2.0888-2.1635	0.1849	481	0.1474	9232	X-RAY DIFFRACTION	100
2.1635-2.2501	0.1682	490	0.1446	9254	X-RAY DIFFRACTION	100
2.2501-2.3525	0.1706	487	0.1535	9259	X-RAY DIFFRACTION	99
2.3525-2.4765	0.1693	487	0.157	9278	X-RAY DIFFRACTION	99
2.4765-2.6317	0.2023	488	0.1602	9230	X-RAY DIFFRACTION	100
2.6317-2.8349	0.192	484	0.1651	9212	X-RAY DIFFRACTION	99
2.8349-3.1201	0.1755	486	0.1643	9258	X-RAY DIFFRACTION	99
3.1201-3.5715	0.1682	479	0.147	9165	X-RAY DIFFRACTION	99
3.5715-4.4992	0.137	475	0.1232	9108	X-RAY DIFFRACTION	98
4.4992-48.4725	0.1398	488	0.1322	9262	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	2.668	1.0386	-0.5045	2.7993	0.4556	2.5984	-0.0492	-0.2345	-0.172	0.1605	-0.0261	-0.004	0.5224	-0.153	0.0438	0.2654	-0.0316	0.0009	0.2003	0.0171	0.2145	-29.2147	8.7796	64.5616
2	2.1768	0.416	0.5959	1.9462	0.2956	2.6558	-0.0484	0.0435	0.2999	-0.0547	0.0654	0.0742	-0.2251	-0.0733	-0.0172	0.1645	-0.0095	-0.0116	0.1637	-0.0074	0.2365	-27.1928	22.0719	57.5624
3	1.5223	-0.2365	-0.2917	1.5704	0.2629	2.3753	-0.0684	0.2312	-0.0129	-0.1211	0.0523	0.0101	0.0523	-0.2196	0.0063	0.2285	-0.057	-0.009	0.2292	-0.0246	0.1791	-30.409	12.9975	47.8723
4	8.2453	-2.5994	-0.3483	3.2356	0.3526	4.2036	-0.0541	-0.0074	-1.1751	-0.4036	0.021	-0.2814	0.8841	-0.4841	-0.0447	0.4502	-0.1615	0.0699	0.27	-0.051	0.4489	-39.0523	-2.3925	58.0254
5	1.5943	0.8049	-0.6017	1.9656	-0.1023	2.2331	-0.3811	0.2104	-0.6648	-0.1854	0.0919	-0.1053	0.7814	-0.3405	0.1179	0.3784	-0.0708	0.0922	0.1705	-0.0102	0.4007	-31.6684	1.5124	59.494
6	1.4622	3.2735	-0.3883	7.4658	-0.4754	3.5517	-0.0979	-0.2997	-0.8408	0.5924	0.0495	-0.618	0.5491	0.5961	-0.1268	0.3619	0.0966	0.0151	0.2505	0.0416	0.5343	-18.8594	3.7186	59.0342
7	1.8152	-0.0421	0.5942	1.4423	-0.345	2.4057	-0.0597	0.1639	0.1477	-0.2427	0.1105	-0.2913	0.2129	0.1822	-0.0525	0.2763	-0.0347	0.0428	0.2923	-0.0436	0.2297	-20.065	10.6673	43.9277
8	1.6095	-1.5288	-0.6775	8.3488	3.2322	3.3035	0.1656	0.1779	0.051	-0.0694	-0.1711	-0.4131	0.1012	-0.1052	-0.0454	0.1852	0.0073	0.004	0.156	0.0124	0.1936	-9.0051	12.9148	16.6575
9	2.1467	0.1971	0.2347	2.5483	0.3652	2.6712	0.1255	-0.1635	-0.135	0.438	-0.1407	-0.1717	0.1434	0.1005	0.0217	0.2314	-0.0145	-0.04	0.1707	0.0186	0.2278	-6.6244	16.1455	27.0609
10	1.8166	-0.065	0.6393	1.2578	0.0028	2.3437	-0.0578	-0.0376	0.2596	0.1252	-0.0527	0.0779	-0.3904	-0.104	0.0923	0.2348	0.0193	-0.0071	0.1388	0.0016	0.2471	-11.3627	28.6209	20.6335
11	1.5591	0.139	0.8623	1.4921	0.2387	2.0494	-0.1161	0.1768	0.3028	-0.2086	-0.0333	0.0326	-0.3691	0.0281	0.1409	0.2692	0.0071	-0.011	0.1817	0.044	0.2641	-11.5533	29.8585	10.9892
12	1.405	0.3757	-0.4882	1.2115	-0.4693	1.928	0.0248	-0.0121	0.0671	0.0574	-0.033	0.0463	-0.0526	-0.1583	-0.0067	0.1553	0.008	-0.005	0.1646	-0.0056	0.1647	-19.6154	12.0936	20.8012
13	1.5834	0.2417	-0.5818	1.8826	0.2789	2.5423	0.0969	0.0018	-0.0671	-0.0459	-0.0431	-0.1006	0.1387	-0.0256	-0.0333	0.1739	0.0035	-0.0038	0.1381	0.0047	0.1903	-13.0591	8.851	21.4272
14	1.1085	0.7989	0.3744	6.7847	-1.443	2.1033	0.0525	0.2454	-0.2574	-0.1055	-0.2255	-0.8271	0.076	0.2657	0.2001	0.2013	0.0425	0.0339	0.2267	0.0033	0.3117	-3.2218	11.0655	13.2814
15	2.667	-0.0044	0.3028	1.1987	-0.0209	1.7003	-0.1175	0.435	0.1615	-0.3444	0.025	-0.0548	-0.1183	0.1462	0.0845	0.3064	0.0169	0.0016	0.2692	0.0227	0.2332	-13.4825	19.2711	2.6443
16	1.4745	0.4705	0.3143	2.8912	-0.1016	1.7131	-0.1549	0.3089	0.0105	-0.2279	0.2295	-0.1982	0.3832	0.0201	-0.0552	0.3644	-0.0137	0.0177	0.364	0.0146	0.2054	-26.3924	5.0011	-15.2497
17	2.2639	-0.0549	-0.0119	3.0283	-0.4902	2.5059	-0.1767	0.5017	0.1817	-0.4134	0.1846	0.088	0.2278	-0.3122	-0.0228	0.3073	-0.0428	-0.0411	0.3827	0.0485	0.1969	-33.3796	9.7392	-16.2505
18	1.0413	0.1909	0.3679	1.5003	-0.5241	2.3064	-0.0929	0.024	0.1812	-0.0888	0.0882	0.2396	-0.1539	-0.5437	-0.0015	0.2053	0.0378	-0.0299	0.3408	0.0512	0.2228	-37.533	15.8321	-4.642
19	1.0223	-0.552	-0.0914	1.578	-0.489	2.223	-0.1363	-0.0964	0.0432	0.136	0.2438	0.2567	-0.0242	-0.5827	-0.0863	0.2079	0.018	0.0023	0.3518	0.0566	0.2129	-37.1162	11.0091	3.9061
20	3.1068	-0.4987	-0.7413	1.2633	0.5399	2.5073	0.0001	0.1224	0.3927	-0.2141	0.1002	-0.1372	-0.0565	0.0454	-0.0779	0.2905	0.036	0.0212	0.2912	0.049	0.2434	-22.5909	8.7476	-2.943
21	4.5725	1.6586	-1.7223	4.7318	-1.611	4.6712	-0.0936	-0.1055	-0.1771	-0.054	-0.1218	-0.3002	0.4475	0.8804	0.1585	0.3332	0.0908	0.0253	0.4223	0.0044	0.2971	-12.4268	2.7097	-8.4615
22	1.7327	-0.1722	0.5303	4.3977	-1.8694	2.8741	-0.0822	0.0249	-0.1275	-0.2023	0.0257	-0.3704	0.3573	0.2048	0.0343	0.3269	0.0541	0.0198	0.2835	0.0119	0.2341	-23.6284	2.2527	-5.3177
23	3.6957	1.0029	-0.0187	5.3456	-1.3841	3.7972	0.1587	0.4815	-0.1041	-0.1568	-0.2478	-0.3011	0.7061	0.4059	0.0478	0.4437	0.1369	0.0655	0.4091	0.0329	0.2887	-17.9114	-0.2143	-14.0329
24	6.2457	-2.1216	-1.2168	3.2348	0.488	3.7527	0.0845	0.3288	-0.6698	0.0714	-0.1496	0.3589	0.9351	-0.3658	0.0296	0.5793	-0.0988	-0.041	0.3033	-0.0105	0.2894	-31.947	-5.2419	-8.1672
25	2.0536	0.7197	0.1368	0.8033	-0.1606	1.0681	-0.2516	-0.14	-0.0285	-0.2101	0.1256	0.1984	0.3393	-0.2846	0.1151	0.2867	-0.0201	0.0079	0.3001	0.0215	0.2029	-34.7062	2.1048	6.9529
26	2.3904	-0.4958	0.3185	1.5786	0.414	2.178	-0.0233	0.1787	-0.1935	0.011	-0.0494	0.1248	0.1683	-0.0483	0.0689	0.1682	-0.0269	0.0248	0.2315	-0.0194	0.197	-46.7772	-1.393	27.4516
27	1.4629	0.3022	0.3198	1.493	0.985	2.9978	-0.0189	0.0673	0.1067	-0.1145	-0.1795	0.3479	-0.2835	-0.5517	0.1597	0.1911	0.0502	0.003	0.3222	-0.0234	0.2584	-55.4937	10.8521	30.1532
28	2.7209	0.5023	-0.6986	2.3611	-0.109	2.6894	0.0289	-0.3013	0.3467	0.2234	-0.0933	0.2764	-0.411	-0.1918	0.0242	0.2277	0.0265	0.0356	0.2795	-0.0585	0.2461	-50.092	18.5893	43.6181
29	1.2841	-0.2569	-0.8728	0.8221	0.5456	1.6136	0.0241	0.0011	-0.02	0.0176	-0.0529	0.0389	-0.0567	-0.0264	0.0198	0.1657	-0.0095	0.0078	0.194	-0.0007	0.1631	-35.8845	5.7596	29.3642
30	1.5788	-0.1504	0.4249	1.7224	-0.7777	2.713	0.0375	-0.0467	-0.1361	0.105	-0.0015	0.0727	0.1804	0.0337	-0.0347	0.195	-0.0017	0.017	0.222	0.0135	0.1901	-39.9092	2.3468	33.7074
31	1.6514	-0.089	0.2342	3.7989	-2.6169	5.2301	-0.0546	0.0721	-0.3157	0.0071	-0.0313	0.0999	0.2897	0.0077	0.083	0.2004	-0.0137	0.0298	0.2236	-0.0106	0.2522	-36.8629	-4.8955	26.3897
32	4.2892	-1.8232	-1.5708	3.2104	0.8683	2.7649	-0.0241	-0.1273	-0.4732	0.4343	-0.1289	0.3345	0.1916	-0.1913	0.1435	0.2758	-0.0517	0.0381	0.215	0.0296	0.248	-47.1139	-5.2491	38.813
33	1.192	0.9525	-0.363	1.8296	-0.082	1.3773	0.1049	-0.2964	0.0824	0.2568	-0.0948	0.1435	-0.0219	-0.1663	-0.024	0.2341	-0.0189	0.0324	0.2749	-0.0092	0.204	-46.6493	9.6212	46.9976

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 69 through 102 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 103 through 166 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 167 through 204 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 205 through 219 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 220 through 249 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 250 through 261 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 262 through 273 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 68 through 78 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 79 through 102 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 103 through 140 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 141 through 183 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 184 through 219 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 220 through 249 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 250 through 261 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 262 through 273 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 69 through 92 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 93 through 118 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 119 through 156 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 157 through 183 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 184 through 204 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 205 through 219 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 220 through 233 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 234 through 249 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 250 through 261 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 262 through 273 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 68 through 102 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 103 through 166 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 167 through 184 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 185 through 219 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 220 through 233 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 234 through 249 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 250 through 261 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 262 through 273 )

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