PDB-5ej7: EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 21 s

ID or keywords:

Entry

Database: PDB / ID: 5ej7

Title

EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 21 s

Components

2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

Keywords

TRANSFERASE / Post-decarboxylation intermediate

Function / homology

Function and homology information

2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic-acid synthase /

2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic-acid synthase activity / menaquinone biosynthetic process /

thiamine pyrophosphate binding / manganese ion binding / magnesium ion binding / protein homodimerization activity
Similarity search - Function

Biological species

Escherichia coli K12 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 1.56 Å

Authors

Song, H.G. / Dong, C. / Chen, Y.Z. / Sun, Y.R. / Guo, Z.H.

Citation

Journal: J.Am.Chem.Soc. / Year: 2016
Title: A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis
Authors: Song, H.G. / Dong, C. / Qin, M.M. / Chen, Y.Z. / Sun, Y.R. / Liu, J.J. / Chan, W. / Guo, Z.H.

History

Deposition	Nov 1, 2015	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Jun 1, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jun 29, 2016	Group: Database references
Revision 1.2	Mar 20, 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 / pdbx_struct_oper_list / 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_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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 / _pdbx_struct_oper_list.symmetry_operation / _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	5ej7.cif.gz	2 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ej/5ej7 ftp://data.pdbj.org/pub/pdb/validation_reports/ej/5ej7	HTTPS FTP

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Related structure data

Related structure data	5ej4C 5ej5C 5ej6C 5ej8C 5ej9C 5ejaC 5ejm C: citing same article (ref.)
Similar structure data	5eja-3 5ej5-2 3hwx-3 5eja-1 5ej6-2 5ej4-2 5eja-4 5eja-2 5ejm-2 5ej8-3 5ej6-3 5ej8-1 5ej5-1 5ej8-2 3hwx-2 5ej6-1 5ej4-1 3hwx-4 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	#263 - Nov 2021 Acetohydroxyacid Synthase similarity (5) #153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1)

Deposited unit

A: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

B: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

C: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

D: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

E: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

F: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

G: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

H: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

hetero molecules

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

1

A: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

B: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

hetero molecules

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

2

C: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

D: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

hetero molecules

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

3

E: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

F: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

hetero molecules

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

4

G: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

H: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.600, 90.611, 167.570
Angle α, β, γ (deg.)	76.08, 83.45, 63.44
Int Tables number	1
Space group name H-M	P1

#1: Protein	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase / ThDP-dependent enzyme MenD / SEPHCHC synthase / Menaquinone biosynthesis protein MenD Mass: 61433.781 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli K12 (bacteria) / Strain: K12 substr. MG1655 / Gene: menD, b2264, JW5374 / Plasmid: pET28a / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) References: UniProt: P17109, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic-acid synthase
#2: Chemical	ChemComp-TD6 / (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid Mass: 527.403 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₆H₂₅N₄O₁₀P₂S
#3: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Mn
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 6111 / 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: 2.43 Å³/Da / Density % sol: 49.38 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 0.16 M magnesium formate, 1% tascimate pH 7.0, 0.02 M HEPES pH 7.0, 14% PEG 3350 and 2% PEG MME 5000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.9792 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 21, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 1.56→33.49 Å / Num. obs: 634680 / % possible obs: 96 % / Redundancy: 2 % / R_merge(I) obs: 0.063 / Net I/σ(I): 6.4
Reflection shell	Resolution: 1.56→1.58 Å / Redundancy: 2 % / R_merge(I) obs: 0.192 / % possible all: 91.3

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Processing

Software

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

Refinement

Resolution: 1.56→32.447 Å / SU ML: 0.14 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 16.91 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.183	32111	5.06 %
R_work	0.1458	-	-
obs	0.1477	634670	95.98 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.56→32.447 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	34516	0	357	6111	40984

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	36884
X-RAY DIFFRACTION	f_angle_d	1.062	50502
X-RAY DIFFRACTION	f_dihedral_angle_d	14.278	13453
X-RAY DIFFRACTION	f_chiral_restr	0.042	5535
X-RAY DIFFRACTION	f_plane_restr	0.005	6650

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 (%)
1.558-1.5757	0.2299	1013	0.1868	18635	X-RAY DIFFRACTION	90
1.5757-1.5942	0.2112	1077	0.1756	19882	X-RAY DIFFRACTION	94
1.5942-1.6137	0.2199	1024	0.1726	19858	X-RAY DIFFRACTION	95
1.6137-1.6341	0.2161	1017	0.1698	19776	X-RAY DIFFRACTION	95
1.6341-1.6556	0.2129	1056	0.1663	19901	X-RAY DIFFRACTION	95
1.6556-1.6783	0.2048	1077	0.1608	19951	X-RAY DIFFRACTION	95
1.6783-1.7023	0.2106	1117	0.1605	19868	X-RAY DIFFRACTION	95
1.7023-1.7277	0.2071	1052	0.162	19872	X-RAY DIFFRACTION	95
1.7277-1.7547	0.2029	1056	0.1561	19834	X-RAY DIFFRACTION	95
1.7547-1.7834	0.2134	1132	0.1635	20004	X-RAY DIFFRACTION	95
1.7834-1.8142	0.2023	1098	0.1593	20028	X-RAY DIFFRACTION	96
1.8142-1.8472	0.2096	1003	0.1572	20100	X-RAY DIFFRACTION	96
1.8472-1.8827	0.1879	1019	0.1511	20054	X-RAY DIFFRACTION	96
1.8827-1.9211	0.1967	1051	0.1508	20098	X-RAY DIFFRACTION	96
1.9211-1.9629	0.1923	1067	0.1478	20118	X-RAY DIFFRACTION	96
1.9629-2.0085	0.1819	1119	0.1449	20138	X-RAY DIFFRACTION	96
2.0085-2.0588	0.1845	1033	0.1457	20265	X-RAY DIFFRACTION	96
2.0588-2.1144	0.1884	1087	0.1447	20137	X-RAY DIFFRACTION	97
2.1144-2.1766	0.1833	1001	0.1419	20276	X-RAY DIFFRACTION	97
2.1766-2.2469	0.1825	1047	0.1459	20212	X-RAY DIFFRACTION	97
2.2469-2.3271	0.1934	1102	0.1477	20366	X-RAY DIFFRACTION	97
2.3271-2.4203	0.185	1114	0.1422	20210	X-RAY DIFFRACTION	97
2.4203-2.5304	0.1859	1131	0.144	20337	X-RAY DIFFRACTION	97
2.5304-2.6637	0.183	1073	0.1401	20478	X-RAY DIFFRACTION	97
2.6637-2.8306	0.1872	1013	0.1439	20394	X-RAY DIFFRACTION	97
2.8306-3.049	0.1767	1155	0.1405	20240	X-RAY DIFFRACTION	97
3.049-3.3555	0.1581	1121	0.1329	20272	X-RAY DIFFRACTION	97
3.3555-3.8404	0.1609	1103	0.1296	20095	X-RAY DIFFRACTION	96
3.8404-4.8359	0.1475	1024	0.1279	20450	X-RAY DIFFRACTION	97
4.8359-32.4537	0.1745	1129	0.1539	20710	X-RAY DIFFRACTION	99

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	0.295	-0.1978	-0.0363	0.6272	0.1136	0.3862	0.0199	-0.0046	0.0002	-0.0413	-0.0187	0.0644	-0.0001	-0.0388	-0.004	0.0707	-0.0123	-0.0112	0.0377	0.0035	0.0716	-44.2885	1.4216	-23.325
2	2.3422	0.6199	-0.2651	0.4839	-0.0589	0.1131	0.0293	-0.0028	0.1165	-0.0327	-0.011	0.0298	-0.0666	0.0048	-0.0295	0.1129	-0.0057	-0.0201	0.049	0.0064	0.0869	-36.057	22.8075	-25.2452
3	0.226	-0.0533	0.0794	0.796	0.4208	0.4491	-0.0068	0.0394	0.0584	-0.0689	0.0325	-0.158	-0.0357	0.0984	-0.0089	0.085	-0.0283	0.0285	0.0759	0.0039	0.1093	-7.6436	13.1516	-33.3693
4	0.3001	-0.0879	-0.0202	0.3241	0.0525	0.5687	0.0266	0.0191	-0.0094	-0.0122	-0.0047	-0.0591	0.0358	0.0603	-0.023	0.0798	0.0006	0.0104	0.0489	-0	0.0726	-16.8167	-9.1206	-39.6274
5	0.2884	-0.0052	0.104	0.4133	-0.0402	0.691	0.003	-0.0131	-0.0085	0.0142	0.0138	-0.0618	0.0324	0.0406	-0.0154	0.0731	0.0005	-0.0066	0.0423	-0.0012	0.0661	-18.2635	-13.6025	-9.9495
6	2.6219	0.6351	-0.1948	0.4098	-0.139	0.1193	-0.0245	-0.12	-0.0833	0.1117	0.0079	-0.0028	0.1098	0.0017	-0.0077	0.1463	0.0013	0.0028	0.0649	-0.0088	0.0798	-27.6512	-24.2871	7.5223
7	0.1713	-0.0082	0.0603	0.409	0.2905	0.7434	0.0075	-0.0021	-0.0144	0.034	-0.0146	0.0981	0.0606	-0.0894	-0.0058	0.1055	-0.0385	0.0142	0.0644	0.0174	0.1288	-55.2652	-30.5564	-6.1639
8	0.357	0.0964	-0.0462	0.2768	-0.0265	0.3314	0.0059	0.0086	-0.0592	0.012	0.0175	0.0264	0.0623	-0.0308	-0.0181	0.1235	-0.0294	-0.0169	0.044	0.0056	0.0927	-39.1575	-30.9221	-24.6226
9	0.3276	0.1652	-0.0362	0.4096	-0.0992	0.3055	-0.0266	0.0207	-0.0304	-0.1091	0.0366	0.0462	0.063	-0.0544	-0.0074	0.1479	-0.0385	-0.0257	0.0665	-0.0084	0.0938	-44.6918	-27.7814	-34.8692
10	0.3726	-0.0429	-0.181	0.4036	0.0552	0.5442	0.0047	-0.0375	0.0437	0.0544	0.0256	-0.1199	-0.0275	0.0489	-0.0263	0.0903	-0.0127	-0.0271	0.0521	-0.0116	0.0939	-18.8913	14.7028	3.3512
11	2.0285	-0.5533	0.9356	0.261	-0.2832	0.5706	-0.1026	0.0571	0.1265	-0.0081	0.0207	-0.1393	-0.1775	0.0297	0.0431	0.1224	-0.0316	-0.0175	0.0559	-0.0083	0.1313	-21.3172	26.0557	-15.8538
12	0.2128	-0.2151	-0.1273	0.3929	0.2625	0.9534	-0.0007	-0.0168	0.0335	-0.0076	-0.0191	0.0226	-0.1595	-0.1013	0.0217	0.1112	0.0154	-0.0194	0.0545	-0.0051	0.0782	-50.9115	36.523	-8.4992
13	0.2385	-0.1575	-0.0893	0.6308	0.0159	0.3756	-0.0472	-0.0327	0.0136	0.0503	0.0295	-0.0175	-0.0304	-0.0359	0.0148	0.1165	0.009	-0.0059	0.066	-0.0116	0.0692	-43.6453	28.514	13.9374
14	1.314	-0.2326	0.4098	0.5104	0.125	1.1019	-0.0335	-0.1022	0.1012	0.1079	0.0361	-0.007	-0.1352	-0.1179	0.0217	0.1665	0.0312	0.0159	0.0961	-0.0202	0.1042	-49.0565	38.0017	18.3353
15	0.4057	0.0894	0.101	0.5443	0.1925	0.5063	-0.0057	-0.0348	-0.0109	0.0912	-0.0029	0.0781	0.0311	-0.0459	0.0017	0.0838	-0.0075	0.0164	0.0486	0.0122	0.0754	-49.5747	2.7178	7.5367
16	2.6033	-0.868	0.893	0.7997	-0.2684	0.4864	-0.0468	-0.1615	-0.1292	0.1903	0.0722	0.0995	0.0791	-0.0437	-0.0545	0.1565	-0.0244	0.0295	0.0798	0.0207	0.1107	-45.0712	-18.8085	11.5933
17	0.3422	-0.1018	0.079	0.4422	0.3874	1.0014	-0.0899	-0.1184	-0.075	0.3246	0.1189	-0.1218	0.116	0.0859	-0.0287	0.2206	0.0516	-0.0493	0.1069	0.007	0.1082	-19.1998	-14.9368	24.4081
18	0.21	-0.0813	-0.0125	0.1938	0.1571	0.1486	-0.0671	-0.3256	0.0245	0.342	0.1883	-0.1649	0.2137	0.1306	-0.0005	0.4141	0.0995	-0.2013	0.2124	0.0078	0.1004	-18.4872	-7.1275	39.8402
19	0.2904	-0.0906	0.0474	0.6413	-0.0191	0.6469	-0.069	-0.08	0.0357	0.187	0.0815	-0.076	0.0346	0.0477	-0.0051	0.198	0.0241	-0.0463	0.1113	-0.0155	0.087	-29.1751	10.7559	29.3504
20	1.1946	-0.311	0.4502	0.5171	0.0462	0.4733	-0.0491	-0.1541	0.0563	0.1794	0.0547	-0.105	-0.0144	0.0182	0.0158	0.2897	0.0415	-0.0924	0.2115	-0.0523	0.1358	-23.8316	8.9556	40.0865
21	0.3614	-0.2412	-0.1138	0.5884	0.0282	0.4198	-0.0256	-0.0171	-0.0509	0.0267	0.0321	0.0264	0.0481	-0.0201	-0.0068	0.0346	0.0078	0.0019	0.0839	0.0081	0.0693	-49.9125	10.801	-67.9471
22	1.7056	1.6736	0.1957	2.0539	0.2171	0.1935	-0.012	-0.0485	-0.0625	0.0314	0.0161	-0.0774	0.0331	0.0552	-0.0119	0.0564	0.0346	0.0132	0.0977	0.0177	0.0995	-28.0818	7.9089	-65.8343
23	0.6892	-0.213	-0.4044	0.3359	0.082	0.4284	0.0143	-0.0822	0.1076	0.0439	0.0206	-0.1274	-0.067	0.0738	-0.0185	0.0577	-0.0105	-0.0221	0.1065	-0.0198	0.1063	-22.9829	38.4407	-57.6203
24	0.2711	-0.0327	-0.0371	0.3684	0.0626	0.5215	0.0023	0.0105	0.0421	0.0163	0.015	-0.0212	-0.0758	-0.0012	-0.0164	0.0579	0.0193	-0.0102	0.0847	-0.0083	0.0643	-46.9549	40.0695	-51.6484
25	0.3177	-0.0339	-0.0863	0.2934	-0.1842	0.6829	-0.0008	-0.002	0.0351	-0.0125	0.013	-0.0033	-0.0496	-0.0323	-0.0125	0.048	0.0189	-0.0018	0.0774	0.0049	0.0603	-51.6518	40.8289	-81.2397
26	0.8066	0.8217	0.1234	1.2678	0.022	0.1483	-0.0407	0.0535	0.0737	-0.1194	0.0101	0.0961	-0.0472	-0.0736	0.0115	0.0809	0.03	0.0032	0.1201	0.0043	0.0731	-65.2588	37.5066	-98.6444
27	0.617	-0.084	-0.1635	0.494	0.1053	0.6404	0.005	-0.0298	-0.0721	0.0003	-0.0028	0.0481	0.0262	-0.0902	-0.0051	0.0464	0.0012	-0.0187	0.1397	0.0008	0.1015	-82.0584	15.6663	-87.136
28	0.6018	0.1843	-0.0369	0.4631	0.1561	0.6523	-0.0097	-0.0752	-0.0281	0.052	0.022	0.1021	0.0712	-0.1722	0.0327	0.0459	-0.0056	0.0095	0.2113	0.0247	0.1404	-90.1283	20.2989	-66.4143
29	0.4107	0.0474	0.0506	0.1688	-0.0157	0.2747	-0.0003	-0.057	-0.0097	0.0109	0.0005	0.062	0.005	-0.0656	0.0005	0.0511	0.0178	0.0065	0.1519	0.0146	0.09	-74.8558	26.5155	-61.5163
30	0.289	-0.0267	0.0464	0.3551	0.1466	0.56	0.0041	0.0218	0.0628	-0.046	0.0146	-0.0794	-0.0398	0.0335	-0.0167	0.0502	0.0045	0.0221	0.0903	0.0118	0.0948	-26.5544	27.6231	-94.2585
31	0.1827	0.2054	-0.0689	2.3606	-0.9706	0.6059	-0.0187	-0.0414	0.0318	-0.0356	-0.0608	-0.2371	0.0347	0.1255	0.0427	0.0505	0.0137	0.0168	0.1284	-0.0001	0.0948	-17.602	19.4014	-74.9065
32	0.6062	-0.2519	-0.2454	0.5971	0.2353	0.8897	-0.0384	0.0159	-0.034	-0.0138	0.0068	0.0078	0.1316	0.0806	0.0244	0.0744	0.0297	0.0164	0.0869	0.0157	0.0635	-23.798	-8.0032	-79.2055
33	0.1191	-0.0181	0.0469	0.4987	0.1299	0.9843	-0.0705	-0.0325	-0.0668	-0.0289	0.051	-0.0649	0.2764	0.1158	0.0098	0.1375	0.0886	0.0208	0.1282	0.0057	0.1271	-15.9269	-16.9363	-91.462
34	0.5117	-0.3209	0.0495	0.4229	0.1032	0.4784	0.0313	0.0267	-0.0115	-0.1108	-0.0488	-0.0446	0.0735	0.0103	0.0183	0.1074	0.0237	0.0244	0.0971	0.0002	0.081	-24.3561	-0.517	-106.1781
35	0.2763	0.1818	-0.0411	1.2474	-0.1378	0.7652	0.0471	0.0136	0.0003	-0.2205	-0.079	-0.0742	0.1305	0.0799	0.0421	0.153	0.049	0.0378	0.1321	-0.0267	0.1189	-19.5112	-11.8387	-107.1233
36	0.5503	0.0021	-0.1776	0.282	0.0215	0.5208	0.0201	0.0686	-0.0654	-0.0395	-0.0194	0.0479	0.0311	-0.0505	-0.0026	0.0656	0.0033	-0.0089	0.0893	-0.0099	0.0813	-51.007	5.9966	-99.0565
37	0.2372	0.1083	0.0082	1.9152	-0.4963	0.3309	0.0383	0.0681	-0.0244	-0.1142	-0.0591	0.087	-0.0018	-0.0761	-0.0215	0.0794	0.0153	-0.0143	0.1605	-0.0261	0.1135	-68.1586	19.2403	-103.073
38	0.569	-0.2763	-0.4666	0.5083	0.3138	0.6789	0.1015	0.1524	0.1011	-0.2344	-0.0868	-0.0456	-0.1311	-0.0413	-0.0172	0.1687	0.0441	0.0096	0.1497	0.0396	0.1046	-50.7924	40.2285	-119.8666
39	0.4638	-0.1463	-0.0128	0.4161	-0.0555	0.5859	0.0743	0.0721	0.0545	-0.1515	-0.0688	-0.0639	-0.018	0.0079	-0.0039	0.1362	0.0278	0.0375	0.1386	0.0215	0.0856	-34.3539	20.6131	-120.3702
40	0.9913	0.2219	-0.3047	1.6113	-0.0881	0.8632	0.0438	0.1637	0.1483	-0.2361	-0.0277	-0.0872	-0.0641	0.0815	-0.0094	0.228	0.0109	0.079	0.2073	0.0324	0.1487	-32.9138	27.1002	-130.4806

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 182 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 183 through 219 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 220 through 384 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 385 through 556 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1 through 182 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 183 through 219 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 220 through 363 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 364 through 468 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 469 through 556 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 1 through 182 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 183 through 219 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 220 through 384 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 385 through 503 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 504 through 556 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 1 through 182 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 183 through 219 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 220 through 336 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 337 through 384 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 385 through 513 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 514 through 556 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 1 through 182 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 183 through 219 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 220 through 384 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 385 through 556 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 1 through 182 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 183 through 219 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 220 through 347 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 348 through 384 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 385 through 556 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 1 through 182 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 183 through 219 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 220 through 336 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 337 through 384 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 385 through 513 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 514 through 556 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 1 through 182 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 183 through 219 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 220 through 384 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 385 through 513 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 514 through 556 )

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