PDB-5ej4: EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 15 min

ID or keywords:

Entry

Database: PDB / ID: 5ej4

Title

EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 15 min

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: 1.773 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_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_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.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	5ej4.cif.gz	1.7 MB	Display	PDBx/mmCIF format
PDB format	pdb5ej4.ent.gz	1.4 MB	Display	PDB format
PDBx/mmJSON format	5ej4.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5ej4_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
Full document	5ej4_full_validation.pdf.gz	2.9 MB	Display
Data in XML	5ej4_validation.xml.gz	198.7 KB	Display
Data in CIF	5ej4_validation.cif.gz	291.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ej/5ej4 ftp://data.pdbj.org/pub/pdb/validation_reports/ej/5ej4	HTTPS FTP

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Related structure data

Related structure data	5ej5C 5ej6C 5ej7C 5ej8C 5ej9C 5ejaC 5ejm C: citing same article (ref.)
Similar structure data	3hwx-4 5ej6-4 5ej9-3 5ej7-3 5eja-1 3hwx-1 3hwx-2 5ej8-1 5ej5-2 5ej9-1 5ejm-3 5ejm-4 2jla-2 5ej8-4 5ej6-1 5eja-4 5ejm-2 5eja-2 2jlc-d 5ej6-3 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

498 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)	90.791, 90.771, 169.561
Angle α, β, γ (deg.)	83.27, 76.01, 64.30
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#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

#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

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Non-polymers , 5 types, 4397 molecules

#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.: 8 / Source method: obtained synthetically / Formula: Mn
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: CH₂O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4357 / 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: 2.49 Å³/Da / Density % sol: 50.52 %
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: Dec 9, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 1.77→41.82 Å / Num. obs: 443335 / % possible obs: 96.6 % / Redundancy: 2 % / R_merge(I) obs: 0.077 / Net I/σ(I): 7.1
Reflection shell	Resolution: 1.77→1.84 Å / Redundancy: 2 % / R_merge(I) obs: 0.417 / % possible all: 94.8

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Processing

Software

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

Refinement

Resolution: 1.773→41.82 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 21.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2169	21846	4.93 %
R_work	0.1758	-	-
obs	0.1778	443335	96.59 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.773→41.82 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	34485	0	392	4357	39234

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	36027
X-RAY DIFFRACTION	f_angle_d	1.076	49221
X-RAY DIFFRACTION	f_dihedral_angle_d	13.595	12993
X-RAY DIFFRACTION	f_chiral_restr	0.045	5436
X-RAY DIFFRACTION	f_plane_restr	0.005	6418

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 (%)
1.7731-1.7932	0.3072	676	0.2422	13398	X-RAY DIFFRACTION	93
1.7932-1.8143	0.2853	762	0.2226	14066	X-RAY DIFFRACTION	96
1.8143-1.8364	0.2577	728	0.2105	13836	X-RAY DIFFRACTION	96
1.8364-1.8597	0.2697	746	0.2078	13977	X-RAY DIFFRACTION	96
1.8597-1.8842	0.2663	797	0.2081	13948	X-RAY DIFFRACTION	96
1.8842-1.91	0.2536	745	0.1957	13872	X-RAY DIFFRACTION	96
1.91-1.9373	0.2641	670	0.201	14014	X-RAY DIFFRACTION	96
1.9373-1.9662	0.2416	714	0.1905	14096	X-RAY DIFFRACTION	96
1.9662-1.9969	0.2361	711	0.1871	13975	X-RAY DIFFRACTION	96
1.9969-2.0296	0.2505	726	0.1866	14058	X-RAY DIFFRACTION	97
2.0296-2.0646	0.2336	718	0.1839	14154	X-RAY DIFFRACTION	97
2.0646-2.1022	0.2441	718	0.1832	14026	X-RAY DIFFRACTION	96
2.1022-2.1426	0.23	757	0.1737	13957	X-RAY DIFFRACTION	97
2.1426-2.1863	0.2274	631	0.1737	14131	X-RAY DIFFRACTION	97
2.1863-2.2339	0.2125	779	0.1706	14031	X-RAY DIFFRACTION	97
2.2339-2.2858	0.2307	700	0.1752	14198	X-RAY DIFFRACTION	97
2.2858-2.343	0.2238	757	0.1749	14094	X-RAY DIFFRACTION	97
2.343-2.4063	0.216	780	0.1673	14090	X-RAY DIFFRACTION	97
2.4063-2.4771	0.2175	740	0.1704	14130	X-RAY DIFFRACTION	97
2.4771-2.5571	0.2204	705	0.169	14165	X-RAY DIFFRACTION	97
2.5571-2.6485	0.2139	754	0.1743	14209	X-RAY DIFFRACTION	97
2.6485-2.7545	0.2182	783	0.175	14108	X-RAY DIFFRACTION	97
2.7545-2.8798	0.2249	769	0.1754	14129	X-RAY DIFFRACTION	98
2.8798-3.0316	0.2164	766	0.1733	14220	X-RAY DIFFRACTION	98
3.0316-3.2215	0.1998	738	0.1703	14217	X-RAY DIFFRACTION	98
3.2215-3.4701	0.2169	634	0.1773	14277	X-RAY DIFFRACTION	98
3.4701-3.8191	0.2035	784	0.1704	14043	X-RAY DIFFRACTION	97
3.8191-4.3712	0.1692	744	0.1554	13977	X-RAY DIFFRACTION	96
4.3712-5.5053	0.1776	639	0.157	14124	X-RAY DIFFRACTION	97
5.5053-41.8359	0.1909	675	0.1744	13969	X-RAY DIFFRACTION	96

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	0.1901	-0.2214	0.0937	0.2213	-0.0921	0.1116	-0.0208	-0.0055	0.018	0.0264	0.0321	-0.0165	-0.018	0.0192	0.0188	0.0324	-0.0047	-0.0108	0.0702	-0.0111	0.0616	18.665	40.7152	22.6596
2	0.0902	-0.0522	0.0267	0.0362	-0.0702	0.0025	-0.0365	-0.061	-0.0246	-0.0678	-0.0179	0.0215	-0.0337	-0.0617	-0.0086	0.0642	-0.0052	-0.0047	0.1109	-0.0332	0.1035	-4.9879	38.4738	26.0943
3	0.2294	-0.1028	0.2577	0.1628	0.0732	0.2053	0.0032	-0.0345	-0.0395	0.0332	-0.0095	0.0698	0.0374	-0.0399	-0.0001	0.0598	-0.0108	0.0153	0.1005	0.0165	0.1066	-8.1774	12.752	33.8537
4	0.2049	0.043	-0.0305	0.0598	-0.0908	0.1247	0.0049	-0.0123	-0.0402	0.0063	-0.0028	-0.0078	0.0346	0.0432	-0.0118	0.0597	0.0121	-0.0006	0.0678	0.0115	0.0554	15.3914	11.6709	39.3202
5	-0.0178	-0.0335	-0.0088	0.1288	-0.0888	0.2725	0.0031	-0.0028	-0.0089	-0.0167	0.0085	0.006	0.041	0.0217	0.0102	0.0551	0.0068	-0.0041	0.0896	-0.0137	0.0822	19.971	10.5418	9.9086
6	0.0551	0.0015	-0.0366	0.0072	0.0361	0.1639	0.0096	0.0328	-0.1044	-0.0428	-0.0191	-0.1262	0.0523	0.078	-0.0008	0.0732	0.0199	-0.0153	0.1101	-0.0193	0.1212	33.547	13.532	-7.6338
7	0.1233	-0.0751	0.1026	0.0076	-0.0678	0.0879	0.009	-0.037	0.021	-0.022	0.0176	-0.0273	-0.0224	0.035	0.0085	0.0535	0.0014	0.0138	0.1208	-0.0072	0.1196	50.6452	35.4648	3.7992
8	0.061	0.0108	0.0695	0.0021	0.0077	0.0573	-0.0392	-0.045	0.0189	-0.0131	0.0287	-0.0504	0.0182	0.0778	0	0.0601	0.0095	-0.0226	0.1806	-0.0307	0.1501	58.6399	31.138	24.3625
9	0.1221	0.0395	0.0482	0.0453	-0.0456	0.0916	-0.0001	-0.0058	-0.0142	0.0101	-0.0049	-0.0092	0.001	0.0363	0.0049	0.0442	0.0065	-0.0121	0.1173	-0.0175	0.0855	39.8715	25.0454	27.3644
10	0.1214	-0.0085	-0.0289	-0.0066	-0.0055	0.1542	-0.0062	-0.172	0.0089	0.0131	0.0088	-0.0193	-0.0123	0.0408	0.0014	0.0763	0.021	-0.0227	0.2204	-0.0285	0.1316	50.1011	24.8183	33.3507
11	0.1213	-0.045	-0.0086	0.1403	-0.0663	0.2474	0.0106	0.0341	-0.0261	-0.0234	-0.0118	0.0019	0.0056	-0.0324	0.0003	0.0501	0.0038	-0.0147	0.0861	-0.0185	0.0813	-4.8433	23.6572	-3.9015
12	0.066	-0.0123	0.0039	0.0298	-0.0299	0.0727	0.0382	-0.0387	-0.0278	0.0184	-0.0854	0.059	-0.0035	-0.1364	0.0056	0.0572	-0.01	-0.0082	0.1316	-0.0054	0.0921	-13.9945	31.0375	15.6129
13	0.1714	-0.0498	0.1972	0.1048	-0.1804	0.2443	-0.0164	-0.0101	0.0404	-0.0022	-0.0016	-0.0066	-0.0837	-0.0489	-0.0043	0.0513	0.02	-0.0082	0.0791	-0.0125	0.0586	-8.7821	60.0885	12.1622
14	0.0167	-0.0308	0.0092	0.0895	-0.0207	0.01	0.0383	0.0272	0.0155	0.0245	-0.0762	0.0596	-0.1236	-0.2185	-0.0048	0.1222	0.0639	-0.0067	0.1265	0.0187	0.1277	-15.1935	68.281	-7.9036
15	0.1618	-0.1017	0.0319	0.1697	-0.039	0.0392	0.0387	0.0355	0.0028	-0.0788	-0.0636	-0.0075	-0.0317	-0.0114	-0.0098	0.0898	0.0325	-0.0075	0.1197	0.0088	0.0858	-8.2232	54.7844	-15.8275
16	0.1717	-0.0246	0.0949	0.1055	-0.1452	0.1874	0.0247	0.0103	0.0146	-0.0245	-0.0267	-0.0252	-0.0397	-0.0053	-0.0039	0.0591	0.0052	0.0183	0.0865	0.0041	0.0836	19.0016	45.5047	-8.3421
17	0.1269	-0.012	-0.0427	0.0737	-0.049	0.0391	0.1371	0.0988	0.0146	-0.0929	-0.158	-0.0643	-0.0129	0.0505	-0.0007	0.101	0.0238	0.0368	0.1642	-0.0054	0.1256	36.6128	31.752	-12.301
18	0.2213	-0.0229	0.155	0.0135	-0.0724	0.1991	0.0751	0.0596	-0.0353	-0.0747	-0.0378	-0.0176	0.0914	0.0523	0.0033	0.1274	0.0412	0.0002	0.1161	-0.0312	0.0795	22.1995	9.5184	-25.5536
19	0.1282	-0.0371	-0.0567	0.0935	0.0519	0.0494	0.0519	0.1435	-0.0086	-0.2544	-0.0026	-0.0171	0.163	0.0513	0.0215	0.3024	0.063	-0.0562	0.1861	-0.0886	0.0512	8.2419	16.1023	-42.0191
20	0.1216	-0.1394	0.1669	0.0914	0.1043	0.2056	0.0553	0.0513	-0.0269	-0.0982	-0.0417	0.0163	0.0151	-0.0157	0.0155	0.1221	0.0394	-0.0161	0.1312	-0.0209	0.0497	2.3917	28.8974	-32.1967
21	0.0921	0.0859	0.0224	0.2083	-0.2031	0.1523	0.006	0.0156	0.0058	0.0558	0.0072	-0.0065	-0.0058	0.0395	0.0199	0.0898	-0.0195	0	0.0574	-0.0073	0.0567	66.9609	46.4239	-65.5819
22	0.0266	0.0354	0.0081	0.0482	0.0457	0.0585	-0.0389	-0.0384	0.0734	0.255	0.0207	-0.0129	-0.1271	0.1194	-0.048	0.2332	-0.0346	0.0209	0.0755	-0.0273	0.1286	62.0875	68.2239	-61.7016
23	0.0635	0.0068	0.0994	0.0786	-0.0972	0.202	0.0201	-0.0717	0.0265	0.1402	0.0675	0.1728	-0.0987	-0.0485	0.0151	0.1957	0.0202	0.0856	0.0823	-0.0201	0.0523	35.8225	61.2591	-44.2809
24	0.0177	0.0315	-0.0716	0.2758	0.0202	0.2734	-0.0195	-0.0165	-0.0072	0.0966	0.014	0.0533	0.0116	-0.0318	0.0005	0.1808	-0.0081	0.0351	0.1097	0.0039	0.0853	44.7314	38.7053	-41.5477
25	0.1647	0.0644	-0.0191	0.1545	-0.1023	0.1745	0.017	-0.0276	0.0064	0.0403	-0.0111	0.0369	0.0081	-0.023	0.0023	0.0943	-0.0183	0.0207	0.0731	0.0035	0.0929	36.8338	34.374	-69.7522
26	0.037	-0.0827	-0.0093	0.0907	-0.013	-0.0285	-0.0403	-0.0505	-0.0778	0.0305	0.0282	0.0499	0.1047	0.0125	0.0003	0.1114	-0.0232	-0.0109	0.0983	-0.0085	0.1132	40.4795	22.5286	-89.7345
27	0.0584	0.0049	0.1771	0.1773	-0.1397	0.3225	-0.0093	0.0144	-0.0091	-0.0007	-0.0315	-0.0142	0.0968	0.0274	0	0.0953	0.0021	0.0154	0.0591	0.0013	0.0605	67.6924	16.0821	-85.1936
28	0.0646	-0.0808	0.0411	0.1263	-0.0568	0.0206	-0.0287	-0.0114	-0.0221	-0.0267	-0.0192	-0.019	0.1279	0.0416	-0.0003	0.1786	0.0266	-0.0004	0.1154	0.0105	0.1184	71.9231	5.6366	-72.1289
29	0.0534	-0.0458	-0.1377	0.1524	-0.0026	0.1399	-0.0181	-0.0471	-0.0106	0.0774	0.0193	0.0196	0.0389	0.04	0	0.1276	-0.0013	-0.0028	0.0787	0.0102	0.0773	63.3672	17.8115	-57.9147
30	0.1578	-0.1174	-0.0475	0.3334	-0.0424	0.1785	0.0201	0.0038	-0.0019	-0.0384	-0.0066	-0.0087	-0.0115	0.0188	0.0102	0.0754	-0.0217	0.0069	0.0592	0.0036	0.0674	62.2964	48.3537	-96.6152
31	0.0389	0.0053	0.0402	0.0197	0.0236	-0.0021	-0.0085	0.0482	0.0148	-0.0111	0.0169	0.0308	0.0478	0.022	0.0002	0.0873	-0.0132	0.0046	0.0732	-0.0001	0.0968	55.2321	26.9645	-98.7285
32	0.1415	0.006	-0.0876	0.271	-0.1511	0.1847	0.0043	0.029	-0.05	-0.0193	-0.0128	0.064	0.0206	-0.0538	-0.0054	0.0737	-0.0192	-0.0211	0.0759	-0.0058	0.1117	25.4994	35.6121	-107.3523
33	0.1033	-0.0399	0.0515	0.0984	-0.0946	0.1125	-0.0004	0.019	0.0074	-0.0207	0.0039	0.0588	-0.0682	-0.0163	0.0002	0.1108	0.0015	-0.0156	0.077	0.0005	0.0913	34.7077	57.8094	-113.1135
34	-0.0511	-0.0532	0.0904	0.1782	-0.0689	0.2081	0.0106	-0.0209	-0.0148	0.0043	-0.0056	0.0335	-0.0437	-0.0146	-0.0029	0.0751	-0.0106	0.0126	0.0334	-0.0024	0.0648	35.5944	62.3778	-83.8179
35	0.0569	0.0436	-0.0988	0.0276	-0.006	0.1512	-0.0097	-0.0528	0.1058	0.0411	0.0006	0.0484	-0.0541	-0.0139	-0	0.1352	-0.0023	0.0262	0.0762	-0.0109	0.1516	44.6824	73.3786	-66.0327
36	0.0555	0.0504	0.0507	0.146	-0.0619	0.1768	-0.0026	-0.0137	0.0224	0.0186	-0.001	-0.0279	-0.0335	0.0419	-0.0031	0.1278	-0.0374	0.0109	0.0923	-0.0075	0.1144	71.4797	79.2469	-77.6541
37	0.0154	0.0382	0.0069	0.1524	0.0728	0.0454	0.0011	0.0043	-0.0299	-0.0947	0.0096	0.0058	-0.0914	0.056	-0.099	0.1307	-0.0706	0.0505	0.0864	0.007	0.1341	71.0006	88.2667	-98.2466
38	0.0623	0.0385	0.0493	0.1332	-0.0871	0.0796	0.0096	0.0213	0.0017	-0.0275	-0.0086	0.0102	-0.0382	0.0399	0.0016	0.1327	-0.0317	0.0073	0.0701	0.0002	0.0928	57.3373	74.1267	-101.0564
39	0.0294	0.0214	-0.0517	0.0755	-0.0346	0.1251	-0.0608	0.0005	0.0864	-0.1054	0.1673	-0.0862	-0.0355	0.2845	0.0084	0.2208	-0.1109	0.0606	-0.0921	0.0962	0.0767	61.9708	83.1439	-107.186

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 230 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 231 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 347 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 348 through 384 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 385 through 503 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 504 through 556 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 1 through 182 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 183 through 219 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 220 through 347 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 348 through 384 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 385 through 556 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 1 through 182 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 183 through 219 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 220 through 347 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 348 through 384 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 385 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 336 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 337 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 384 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 385 through 556 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 1 through 182 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 183 through 219 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 220 through 347 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 348 through 384 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 385 through 503 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 504 through 556 )

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