PDB-4qij: Crystal structure of MenB from Mycobacteria tuberculosis in compl...

ID or keywords:

Entry

Database: PDB / ID: 4qij

Title

Crystal structure of MenB from Mycobacteria tuberculosis in complex with 1-HNA-CoA

Components

1,4-Dihydroxy-2-naphthoyl-CoA synthase

Keywords

LYASE / 1 / 4-dihydroxy-2-naphthoyl-coenzyme A synthase / MenB / 1-HNA-CoA

Function / homology

Function and homology information

1,4-dihydroxy-2-naphthoyl-CoA synthase / 1,4-dihydroxy-2-naphthoyl-CoA synthase activity / menaquinone biosynthetic process / protein hexamerization / plasma membrane
Similarity search - Function

Biological species

Mycobacterium tuberculosis H37Rv (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Song, H.G. / Sung, H.P. / Tse, Y.S. / Guo, Z.H.

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2014
Title: Ligand-dependent active-site closure revealed in the crystal structure of Mycobacterium tuberculosis MenB complexed with product analogues
Authors: Song, H. / Sung, H.P. / Tse, Y.S. / Jiang, M. / Guo, Z.H.

History

Deposition	May 31, 2014	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Nov 19, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 8, 2023	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 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4qij.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb4qij.ent.gz	1.1 MB	Display	PDB format
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Validation report

Summary document	4qij_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	4qij_full_validation.pdf.gz	3.1 MB	Display
Data in XML	4qij_validation.xml.gz	155.4 KB	Display
Data in CIF	4qij_validation.cif.gz	213.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qi/4qij ftp://data.pdbj.org/pub/pdb/validation_reports/qi/4qij	HTTPS FTP

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Related structure data

Related structure data	4qiiC 1q52S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4qii-2 4qii-1 1q51-2 1q51-1 4zdc-1 7lol-1 1q52-2 4nek-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) 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

Deposited unit

A: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

B: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

C: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

D: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

E: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

F: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

G: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

H: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

I: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

J: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

K: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

L: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

hetero molecules

454 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

B: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

C: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

D: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

E: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

F: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

hetero molecules

defined by author&software
227 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

H: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

I: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

J: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

K: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

L: 1,4-Dihydroxy-2-naphthoyl-CoA synthase

hetero molecules

defined by author&software
227 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	91.498, 148.315, 140.999
Angle α, β, γ (deg.)	90.00, 103.47, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	1,4-Dihydroxy-2-naphthoyl-CoA synthase / DHNA-CoA synthase Mass: 36903.301 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Plasmid: pET-28a / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P9WNP5, 1,4-dihydroxy-2-naphthoyl-CoA synthase
#2: Chemical	ChemComp-1HA / 1-hydroxy-2-naphthoyl-CoA Mass: 937.698 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃₂H₄₂N₇O₁₈P₃S
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2511 / 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: 2.1 Å³/Da / Density % sol: 41.46 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 0.3M NaCl, 0.1M Tris-HCl pH 8.0, 25% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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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: Oct 15, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.2→46.58 Å / Num. obs: 175673 / B_iso Wilson estimate: 18 Å²

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.8.4_1496)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1Q52

1q52

Resolution: 2.2→46.58 Å / SU ML: 0.19 / σ(F): 1.35 / Phase error: 18.36 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1843	8822	5.02 %
R_work	0.1271	-	-
obs	0.13	175649	94.93 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.2→46.58 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28074	0	732	2511	31317

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	29545
X-RAY DIFFRACTION	f_angle_d	1.084	40191
X-RAY DIFFRACTION	f_dihedral_angle_d	16.041	10685
X-RAY DIFFRACTION	f_chiral_restr	0.046	4163
X-RAY DIFFRACTION	f_plane_restr	0.006	5282

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
2.2-2.225	0.2208	288	0.1378	5186	89
2.225-2.2512	0.2162	241	0.1414	5187	89
2.2512-2.2786	0.2129	287	0.1369	5244	89
2.2786-2.3075	0.2138	272	0.1289	5325	91
2.3075-2.3378	0.2021	282	0.1261	5301	91
2.3378-2.3699	0.2124	254	0.1282	5399	92
2.3699-2.4037	0.2024	303	0.1262	5440	93
2.4037-2.4396	0.1949	278	0.125	5404	93
2.4396-2.4777	0.2043	285	0.1311	5532	94
2.4777-2.5183	0.2067	307	0.1345	5526	95
2.5183-2.5618	0.2057	324	0.1348	5536	95
2.5618-2.6083	0.2081	297	0.1343	5590	95
2.6083-2.6585	0.1966	293	0.1404	5558	96
2.6585-2.7128	0.2294	272	0.1439	5598	95
2.7128-2.7717	0.2063	271	0.1403	5706	97
2.7717-2.8362	0.2044	290	0.1395	5604	96
2.8362-2.9071	0.1936	307	0.1405	5626	97
2.9071-2.9857	0.1992	325	0.1432	5633	97
2.9857-3.0736	0.2243	283	0.1461	5687	97
3.0736-3.1727	0.2136	287	0.1431	5695	97
3.1727-3.2861	0.2049	312	0.1375	5696	97
3.2861-3.4176	0.1851	300	0.1387	5673	97
3.4176-3.5731	0.1771	304	0.1299	5661	97
3.5731-3.7614	0.1696	315	0.1153	5595	96
3.7614-3.997	0.1523	300	0.1117	5570	95
3.997-4.3054	0.1428	282	0.0999	5725	97
4.3054-4.7383	0.134	309	0.096	5762	98
4.7383-5.423	0.1645	321	0.1086	5811	99
5.423-6.829	0.169	305	0.132	5863	99
6.829-46.5917	0.1485	328	0.1283	5694	95

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	0.0438	0.0191	0.0116	0.0427	0.0071	0.026	0.0121	-0.0791	0.026	0.0218	-0.048	0.0363	-0.0235	-0.0871	-0.0054	0.0604	0.0165	0.0071	0.0934	-0.0009	0.0644	28.993	2.2143	194.3062
2	0.0029	-0	0.0027	0.0009	0	0.0016	0.0088	0.0042	0.0094	-0.022	0.0074	0.0135	0.0165	-0.039	0	0.0828	-0.0251	-0.0115	0.1699	-0.0155	0.1339	19.302	-15.2171	184.7302
3	0.0024	-0.0051	0.0017	0.0058	-0.001	0.0028	-0.0008	-0.0142	-0.0184	-0.0253	0.0016	-0.0259	-0.027	-0.0103	0	0.0455	-0.0019	0.0083	0.0619	0.0001	0.0473	39.1801	-5.4205	188.0026
4	0.0304	0.0216	-0.0173	0.0239	-0.0212	0.0222	-0.0043	-0.0023	-0.0058	-0.0074	0.0254	-0.0291	0.0097	-0.0433	-0.0016	0.0328	0.007	-0.0047	0.044	-0.0012	0.0457	49.9799	-9.8901	190.7708
5	0.0095	0.0004	0.0014	0.0016	-0.0006	0.0011	-0.0049	0.0203	0.0386	-0.0081	0.0182	-0.0349	-0.0112	-0.0185	0.0016	0.0641	-0.0089	0.0045	0.0424	0.0111	0.036	44.3379	10.7818	187.7535
6	0.0103	-0.0008	-0.0049	-0.0003	0.003	0.0075	0.0488	-0.065	0.0224	-0.0181	-0.0449	-0.0464	-0.0675	-0.0025	-0.0001	0.1501	0.0066	0.02	0.0781	0.0075	0.0908	41.6191	19.8038	160.8973
7	0.0111	0.012	0.0103	0.0126	0.0076	0.0477	0.041	0.0042	-0.0765	0.0241	0.0324	-0.0486	0.0575	0.0908	0.0021	0.1051	0.0164	-0.0183	0.071	-0.0201	0.1302	63.6242	-37.5357	184.1438
8	0.0006	0.0019	0.0042	0.0042	0.0114	0.0238	0.0129	0.0244	-0.0297	-0.029	0.0115	-0.0054	0.0236	0.016	0.0387	0.0653	0.0181	-0.0016	0.0254	-0.0521	0.0633	57.426	-34.5118	175.4969
9	0.0027	0.0013	-0.0005	0.0081	0.0022	0.0013	0.007	-0.0002	-0.0226	-0.0009	0.0258	-0.029	0.0214	0.0256	0.0047	0.0851	0.047	-0.0084	0.1196	-0.0264	0.1292	75.6459	-30.2473	181.6629
10	0.0014	0.0021	0.0013	0.002	0.0017	0.0017	0.0207	0.0226	-0.0215	-0.0194	-0.0134	0.0079	0.0247	0.0321	0	0.1764	0.0382	0.0195	0.1985	-0.0566	0.1301	76.2811	-31.3221	163.1314
11	0.0217	0.0011	0.0033	0.0193	-0.0023	0.0311	0.0039	-0.0042	-0.0125	-0.0082	0.0295	-0.021	0.0087	0.038	0.0277	0.041	0.0132	0.0006	0.0554	-0.0087	0.0541	64.0881	-21.2403	178.7691
12	0.0065	0.0007	-0.0034	0.0021	-0.0022	0.004	0.02	0.0096	0.0082	0.0283	-0.0002	0.0186	-0.0035	0.0041	0.0131	0.0572	-0.0053	0.007	0.028	-0.0089	0.0266	65.6828	-11.0388	184.9262
13	0.0032	-0.0016	-0.0013	0.0004	0.001	0.0031	-0.0011	-0.0217	0.0004	0.0233	-0.0029	0.0343	0.0004	0.0263	0.0003	0.1075	0.0102	0.0066	0.0613	0.0106	0.0899	55.4331	-28.3581	193.1036
14	0.0032	-0.0024	-0.0027	0.0011	0.0015	0.0016	-0.0282	0.0147	-0.0319	-0.0182	-0.0197	0.0084	-0.0001	0.0177	0	0.0709	0.0125	-0.0022	0.0817	-0.0115	0.0874	44.3625	-20.4255	177.9101
15	0.0013	0.0017	0.0013	0.0015	0.0014	0.0006	-0.0033	-0.0069	0.0037	0.0288	-0.0087	-0.0127	0.0256	-0.0076	-0	0.1021	0.0263	-0.0158	0.0922	0.0019	0.0849	39.492	-22.4195	168.4498
16	0.0027	-0.0025	0.003	0.0027	-0.0035	0.0033	-0.0483	-0.0048	-0.0177	-0.0113	0.0393	0.0222	-0.0198	-0.0172	-0	0.1122	-0.0138	-0.01	0.0628	0.0197	0.161	21.0848	-25.9361	163.1863
17	0.0593	-0.0284	0.0204	0.0286	0.0079	0.0615	-0.0002	0.0215	0.1105	-0.005	-0.016	-0.0438	-0.101	0.0859	-0.0327	0.0743	-0.1407	0.0853	-0.0262	0.076	0.0042	76.9634	16.1075	176.2404
18	0.0037	-0.0005	0.0021	0.0023	0.0016	0.0027	-0.0392	-0.0135	0.0441	-0.0502	-0.0372	-0.0034	-0.0003	0.0086	-0.0001	0.2269	-0.0281	0.02	0.097	0.0275	0.1123	60.9419	29.3421	168.5244
19	0.0061	-0.004	-0.0047	0.0137	-0.0012	0.0056	0.0005	0.0357	0.0221	-0.022	0.0248	0.0301	-0.0209	0.0034	0.0229	0.0952	-0.0258	0.0004	0.0641	0.0062	0.0806	67.0229	9.1328	178.8746
20	0.0183	0.0032	0.0075	0.0047	-0.0033	0.0087	-0.0133	0.0383	0.0078	-0.0124	0.0046	0.0081	-0.0245	0.0245	-0.0065	0.0489	-0.0069	0.0087	0.0502	-0.0081	0.0441	53.6025	7.4366	180.7295
21	0.0107	-0.0149	-0.0033	0.0254	-0.0069	0.0056	-0.0033	0.0015	-0.0173	-0.0277	-0.0106	-0.0066	-0.0099	0.0235	-0.002	0.083	-0.0173	0.0136	0.0971	-0.0002	0.0745	71.3946	-0.0274	181.5584
22	0.0015	-0.0017	0.0021	0.0018	-0.002	0.0034	-0.005	-0.0123	0.0023	0.0177	0.0085	0.0146	-0.0176	0.0125	0	0.1059	-0.0191	-0.0075	0.0846	0.0114	0.1039	65.7081	-5.7356	159.672
23	0.0052	0.0072	0.0055	0.0059	0.0056	0.0047	0.015	-0.0398	-0.0506	-0.0242	0.0113	-0.0218	0.0164	0.0015	-0	0.1895	-0.0327	0.0558	0.1903	-0.0404	0.118	74.3317	-18.3204	144.2367
24	0.0387	0.0144	-0.0351	0.0053	-0.0134	0.0288	0.0133	0.0802	0.0728	-0.0183	0.0362	0.0195	-0.0735	0.0247	0.0721	0.197	-0.0611	0.0888	0.1139	0.0761	0.0313	66.2456	15.68	138.9597
25	0.0045	-0	0.0015	0.0016	0.0023	0.0005	0.0208	0.0335	0.039	-0.0031	0.0388	-0.026	-0.0264	0.0292	-0	0.1542	-0.0341	0.0214	0.1094	0.0093	0.0738	65.4903	14.8513	148.8278
26	0.0068	0.0099	0.0046	0.0139	0.0078	0.004	-0.001	0.0396	-0.0045	-0.0105	0.0187	-0.0559	-0.0178	0.0024	0.0001	0.2256	-0.0495	0.0557	0.2748	0.0062	0.1059	69.7537	2.1643	134.2291
27	0.0018	-0.0019	0.0008	0.0024	0.001	0.0024	0.0035	-0.0041	0.0045	-0.0154	0.0109	-0.0077	0.0067	0.0107	-0	0.2346	0.0018	0.0221	0.3052	-0.0507	0.2496	82.0351	-0.8987	147.744
28	0.005	-0.001	0.0025	0.0054	0.0017	0.0023	-0.0228	0.0275	0.0074	-0.0149	-0.0089	-0.0009	-0.0178	0.0036	-0.0052	0.1713	-0.0248	0.0228	0.1559	0.0143	0.073	60.6648	4.9242	148.0054
29	0.0069	0.0089	-0.0007	0.0118	-0.0006	0.0027	0.0049	0.0325	-0.0059	-0.0462	0.0075	0.0001	-0.0136	0.0159	0.0122	0.1378	-0.0108	0.0214	0.1112	-0.0126	0.0611	56.6259	-5.6351	144.2402
30	0.0617	-0.0408	0.0017	0.0743	0.0243	0.0386	-0.0275	0.0761	0.0526	-0.0308	-0.0218	0.0069	-0.0402	0.0225	-0.084	0.1393	0	0.0193	0.0426	0.0602	-0.0097	49.5791	7.8497	143.5225
31	0.0017	0.0018	0.0015	0.0009	0.001	0.0006	-0.0125	0.0133	-0.0166	-0.0214	-0.015	-0.0032	-0.02	-0.0024	0	0.1291	-0.015	0.0053	0.128	0.0221	0.1163	52.4365	11.096	166.5585
32	0.0028	0.0023	-0.0016	0.0007	0.0012	0.001	0.03	-0.0265	0.0594	0.0025	0.0201	0.0209	-0.0253	-0.0437	-0	0.1566	0.0033	0.0057	0.0696	0	0.0904	46.7299	26.395	180.8877
33	0.0022	-0.0002	-0.0025	0.0083	0.0022	0.0028	-0.014	0.0452	-0.0268	-0.0142	0.0094	0.0053	0.0152	0.0137	-0	0.2289	0.0149	0.0205	0.1428	-0.0583	0.1431	52.3437	-39.7432	143.7718
34	0.036	-0.0098	-0.0079	0.0121	-0.0046	0.0202	-0.0222	0.0068	-0.1111	-0.0942	0.015	-0.0089	0.0965	0.0201	-0.0016	0.1432	0.0057	-0.0025	0.0889	-0.0301	0.0914	45.9152	-34.8636	149.8523
35	0.0033	-0.0022	-0.0002	0.0016	-0.001	0.001	-0.0117	0.0148	-0.0628	0.0234	0.0028	-0.0023	0.0047	0.0099	-0	0.1317	-0.0291	-0.0113	0.1464	0.0335	0.2011	35.3247	-39.4014	165.6996
36	0.0029	-0.0007	-0.0009	0.0008	0.0007	-0.0001	-0.0157	0.0187	0.0094	0.0198	-0.0078	0.0024	0.0069	-0.0108	0	0.1332	0.0049	-0.0127	0.0965	-0.017	0.1075	49.9745	-25.8203	154.5743
37	0.0092	-0.0036	-0.0031	0.0054	0.0006	0.0012	0.0196	0.013	-0.0366	-0.0421	0.0123	-0.0153	-0.0018	0.0043	0.0071	0.1388	-0.0161	-0.0151	0.0797	-0.027	0.0841	39.6037	-23.2639	146.0515
38	0.0038	-0.0024	-0.0027	0.0038	-0.0017	0.003	0.0387	-0.0236	0.0047	0.0175	-0.0031	-0.0359	-0.0221	-0.0047	0	0.066	0.0059	-0.0137	0.0453	-0.0073	0.0852	36.4249	-15.1159	155.9994
39	0.0182	0.0041	-0.0036	0.0135	0.0025	0.0016	0.0008	0.0484	0.0084	-0.061	0.0029	0.0069	0.0016	0.0004	0.0166	0.1467	0.0065	0.001	0.0664	-0.0158	0.0315	46.3873	-20.2562	139.6839
40	0.0013	-0.0008	-0.0014	-0.0002	0.0007	0.0029	-0.0026	-0.0215	-0.0071	0.0056	-0.0454	0.0088	0.0257	0.0203	-0	0.1126	-0.0021	0.0133	0.0892	-0.008	0.0714	62.4969	-15.9707	158.9046
41	0.0179	0.0091	0.0165	0.0109	0.0022	0.0197	0.0508	0.0228	0.0093	-0.0327	0.045	-0.0346	-0.0095	0.0297	0.0007	0.0956	0.0047	0.0404	0.1922	-0.0215	0.1069	84.442	-14.4949	167.0662
42	0.0061	-0.0017	0.0005	0.0004	-0.0001	0.0014	0.0137	0.026	-0.0069	-0.0099	0.0072	0.0373	0.0119	-0.0366	0	0.119	0.02	-0.0389	0.1356	-0.0015	0.1554	11.0974	2.6308	158.6387
43	0.0195	-0.0017	-0.0076	0.0081	0.0028	0.0229	0.0074	-0.0158	0.0002	-0.027	-0.0258	0.0832	-0.0548	-0.0538	-0.0151	0.1222	0.0369	-0.031	0.0922	0.009	0.113	19.8326	7.1666	159.2002
44	-0	0.0003	-0.0001	0.0019	0.0025	0.0031	0.0278	-0.0132	0.0246	0.0243	0.0171	0.0105	-0.01	-0.0096	0	0.223	0.0148	-0.0239	0.1055	0.0021	0.1207	27.0321	23.127	168.1912
45	0.0035	0.0033	-0.0015	0.0031	-0.0018	0.0008	-0.001	0.0236	0.0342	-0.0144	0.0321	0.0008	0.0092	0.0043	-0	0.0915	0.0008	-0.0158	0.0863	-0.0016	0.0929	28.188	0.8349	162.4744
46	0.0014	0.0074	-0.0013	0.0403	-0.0101	0.0079	-0.0214	0.0084	0.004	-0.0614	0.0098	0.0372	0.0004	-0.0002	-0.0244	0.1088	0.0201	-0.0524	0.0471	0.0485	-0.0278	35.3572	5.0065	149.6642
47	0.0343	-0.0103	-0.0188	0.0087	-0.0024	0.0228	-0.0287	0.0008	-0.0105	-0.0124	-0.0388	0.037	0.0042	0.0135	-0.0375	0.0818	0.0042	-0.0421	0.0668	-0.0021	0.0816	25.0215	-11.0394	156.5903
48	0.0014	0.0007	0.0008	0.0002	0.0007	0.0026	0.0107	0.0057	0.023	-0.0134	-0.0076	-0.0158	0.0054	-0.0184	0	0.0851	0.0138	-0.02	0.1076	-0.0137	0.1051	35.3656	-12.9672	173.0243
49	0.0028	-0.0026	0.0029	0.0018	-0.0009	0.0037	0.0257	0.0459	-0.0588	0.0187	0.027	-0.0133	0.031	0.018	0	0.1184	-0.016	-0.013	0.1264	0.0184	0.1322	32.7762	-29.093	186.9024
50	0.0348	-0.0089	0.0191	0.0123	-0.0199	0.0279	-0.0145	-0.0362	0.0004	-0.0064	0.0074	-0.0194	0.0379	0.0538	0.0009	0.044	0.0643	-0.0425	0.0719	-0.0113	0.1824	49.3854	-24.4889	107.1087
51	0.0512	-0.0259	0.0065	0.0372	-0.0049	0.0432	0.0114	0.0154	0.0222	-0.0062	-0.0029	-0.081	0.0333	0.0667	-0.0037	0.0039	0.0364	-0.0388	0.1323	-0.0259	0.2056	46.8679	-18.4959	103.7269
52	0.0071	0.0063	-0.0003	0.0052	0.0011	0.0008	-0.0002	0.0126	-0.0004	-0.0033	0.0004	-0.0205	-0.0103	0.0194	0.0011	0.0516	-0.0443	0.0312	0.1473	-0.0363	0.2078	53.6091	-6.6142	90.655
53	0.0051	-0.0086	0.0027	0.0139	0.0014	0.011	0.0077	-0.0039	0.0016	0.0066	0.0157	-0.0368	0.0116	0.0387	0.022	0.0407	0.013	-0.0194	0.0924	-0.0039	0.1139	39.2687	-10.9538	107.1602
54	0.0027	0.0028	-0.0002	0.0048	0.0033	0.0139	-0.0212	-0.0085	0.0027	0.0091	0.0145	-0.016	0.0086	0.002	-0.0005	0.028	0.0022	-0.015	0.0615	-0.0185	0.1001	31.0467	-0.6915	110.145
55	0.0193	0.0027	-0.0329	0.0065	0.0058	0.0562	-0.0379	-0.0035	0.0084	0.0655	0.0092	-0.0164	0.0321	0.0169	-0.0076	0.0716	0.0172	-0.0182	0.0831	0.0005	0.1137	33.2753	-18.3964	115.1349
56	0.003	-0.0017	0.0053	0.0015	-0.0026	0.0058	0.0214	0.0004	0.0456	0.0088	0.0151	-0.0142	0.0403	0.014	0	0.0598	0.0062	-0.0015	0.1013	0.0038	0.0871	20.5252	-22.0092	95.5838
57	0.0067	-0.0025	0.0032	0.0001	0.0001	0.0034	-0.0625	-0.033	-0.0325	0.0162	0.0261	0.0134	0.0254	-0.033	-0	0.1116	-0.0116	-0.0395	0.0765	0.0173	0.1505	8.1807	-38.207	88.0692
58	0.0056	0.0003	0.0002	0.0075	0.005	0.0022	-0.0077	-0.0069	0.0049	0.0124	0.0248	-0.0324	-0.0101	0.0267	-0	0.148	-0.0432	-0.0197	0.103	-0.0087	0.1656	30.3491	29.0822	114.7049
59	0.0093	-0.004	0.0059	0.0219	-0.0013	0.007	-0.0416	-0.0325	0.0875	0.0349	0.0193	-0.0126	-0.0953	0.0277	-0	0.1039	-0.0096	-0.0138	0.0766	-0.0111	0.0964	22.2815	23.5756	114.2754
60	0.0035	0.0007	-0.0035	0.0024	0.0003	0.0028	-0.0245	0.0324	0.0274	-0.0254	-0.0303	0.0183	0.0119	-0.0039	-0	0.1608	0.0174	-0.0227	0.1537	0.0258	0.1388	3.6168	26.8636	109.6325
61	0.0031	-0.0032	-0.0013	0.002	-0.0005	0	-0.0326	-0.0203	0.0067	0.0108	0.0354	0.0151	-0.0106	-0.006	-0	0.0671	-0.0023	-0.0069	0.0467	-0.0074	0.0802	22.5034	13.4114	111.6541
62	0.006	0.0037	-0.0057	0.0077	-0.0037	0.0032	-0.0109	0.0117	0.0221	0.0211	0.0102	0.0083	-0.0137	0.0385	-0	0.1108	-0.0057	-0.0159	0.1199	-0.0153	0.1086	14.7401	9.4774	118.9323
63	0.0239	0.0077	-0.0167	0.0242	-0.001	0.0137	-0.0184	0.0021	-0.0035	0.0512	-0.0175	-0.0314	-0.0101	-0.0063	-0.0293	0.0294	-0.0191	-0.0147	0.0252	0.0022	0.0306	19.6746	2.0796	121.1795
64	0.0025	0.0017	0.0034	0.0312	0.0008	0.0078	0.0099	0.0046	0.0005	-0.006	0.0014	-0.0602	-0.0152	0.0361	-0.0174	0.0441	-0.0107	-0.0432	0.0814	-0.0194	0.124	35.8775	10.8801	109.9274
65	0.0028	-0.0009	0.0035	0.0006	-0.0011	0.0031	-0.013	-0.0063	0.0022	0.0069	0.008	0.0109	-0.0171	0.0139	-0	0.0643	-0.0079	-0.0122	0.0924	-0.0122	0.1004	28.5667	6.039	92.4016
66	0.0022	0.0066	0.0052	0.0167	0.012	0.0085	0.0199	0.0164	-0.0101	0.0123	-0.0026	-0.05	0.0131	0.0288	0.0015	0.1	-0.0415	0.0414	0.1851	-0.0158	0.1212	41.6991	6.4285	75.1388
67	0.0106	0.006	-0.001	0.0118	0.0034	0.0089	-0.0089	-0.0115	-0.0037	0.0234	0.03	0.018	-0.0011	-0.0304	0.006	0.1054	-0.019	0.0374	0.1376	0.0084	0.0988	-6.3267	-17.1304	128.6898
68	0.0249	-0.01	-0.0112	0.0095	0.0087	0.0762	0.0224	-0.0145	-0.0422	0.054	-0.0089	0.0609	0.034	-0.1031	0.0046	0.0712	-0.026	0.011	0.008	0.0328	0.024	1.3322	-22.8897	118.3659
69	0.0205	-0.0114	-0.0079	0.0045	0.004	0.0023	-0.0252	-0.0067	-0.0369	0.0557	0.0425	-0.0369	0.0405	-0.0243	-0	0.06	-0.0029	-0.0081	0.0607	0.0115	0.0676	17.1951	-18.2677	117.9639
70	0.0242	0.0209	-0.0062	0.023	-0.0039	0.0016	0.027	0.0035	0.0436	0.0463	-0.0121	-0.0145	0.0327	0.0222	0.0009	0.0852	-0.0064	-0.0043	0.072	0.0016	0.06	10.4786	-6.5215	123.5016
71	0.0074	0.0096	-0.0058	0.0138	0.0046	0.0229	0.0419	-0.009	-0.014	-0.0138	-0.0523	0.0181	-0.0439	-0.0151	-0	0.0903	0.0061	0.0093	0.0906	-0.0023	0.0938	-5.9679	9.0999	98.0875
72	0.0957	0.0124	0.0312	0.0172	-0.025	0.0964	-0.0391	-0.0156	0.0859	-0.044	0.0018	-0.041	-0.139	0.0367	-0.0531	0.0828	-0.0584	0.0106	0.0187	0.0208	0.0605	15.3477	24.7639	78.4641
73	0.0002	0.0002	0.0007	0.0019	0.0014	0.002	0.0154	-0.0236	0.0035	0.006	0.0135	-0.0184	-0.0174	0.0207	0	0.1501	-0.0795	0.0117	0.2171	-0.0302	0.2242	36.7742	22.747	83.698
74	0.0147	0.011	-0.0067	0.0098	-0.0091	0.0365	-0.0242	0.0078	-0.0177	-0.0372	0	-0.0224	-0.0587	-0.0171	-0.018	0.0443	-0.02	0.0123	0.0767	0.0132	0.0576	16.0126	12.4017	79.3766
75	0.0016	-0.001	0.0029	0.0049	0.0003	0.0026	-0.0076	0.0149	0.0068	0.023	-0.0127	0.0016	-0.007	0.019	-0	0.0637	-0.0012	0.0042	0.0855	-0.0042	0.0771	23.0459	0.6745	79.9467
76	0.0137	0.0134	0.0039	0.0128	0.0085	0.0064	0.0011	-0.0118	-0.0348	-0.0016	-0.0142	0.0054	-0.0341	0.0095	-0.0031	0.05	0.0055	0.0071	0.0544	0.0102	0.0476	5.9293	9.5825	78.9663
77	0.0009	0.0012	0.001	0.0023	0.0033	0.003	-0.0433	0.0285	-0.0108	-0.0135	-0.0499	-0.029	-0.0013	0.0155	0	0.0896	-0.014	-0.0073	0.0983	0.0165	0.1354	7.6765	8.6606	102.4694
78	0	0.0007	0.0017	0.004	-0.0031	0.0032	0.0498	-0.007	0.0165	0.0141	0.0133	0.0407	-0.0085	-0.0081	0	0.1161	0.0114	0.0144	0.1367	0.0067	0.1241	-4.2726	12.0515	119.9373
79	0.0436	0.0112	0.0231	0.0145	0.0051	0.0855	0.0497	0.0553	-0.0964	-0.054	0.0031	-0.0738	0.0689	0.0776	0.0569	0.0246	0.0365	0.0189	0.0982	-0.0457	0.1229	32.8182	-24.9774	71.8828
80	0.0017	-0.0013	0.0023	0.0013	-0.0019	0.0027	0.0035	-0.0111	-0.0282	0.005	0.0027	-0.0191	0.0135	0.0079	0	0.1918	0.0441	-0.0451	0.1672	0.0221	0.2311	27.2294	-39.7191	87.5577
81	0.0113	0.0008	0.0022	0.0066	-0.0066	0.0077	-0.0036	-0.0515	-0.0166	-0.0187	-0.0059	0.0038	0.0373	0.0205	-0	0.0554	0.0098	-0.0054	0.0773	-0.0066	0.0848	21.6309	-20.1411	78.5484
82	0.0016	-0.006	-0.0016	0.0374	0.0122	0.006	0.0091	0.0148	0.0142	0.0294	0.0391	-0.0065	0.0016	-0.0056	0.0211	0.0221	-0.0049	0.0108	0.0481	0.0048	0.036	11.2235	-14.9911	76.5349
83	0.0026	-0.0044	-0.0008	0.0065	0.0021	0.0002	0.0056	0.0137	0.0277	-0.0037	-0.0058	-0.0345	-0.0121	0.0025	-0	0.043	0.0031	0.0145	0.0879	0.0011	0.0858	30.4831	-6.4467	73.574
84	0.0013	-0.001	-0.0002	0.0022	0.0025	0.0023	-0.0088	0.0176	0.0049	-0.0115	-0.0042	-0.0027	0.041	0.0213	0	0.0859	0.0196	0.0045	0.1162	0.0011	0.1285	33.3974	-3.7044	92.7198
85	0.0025	-0.0049	-0.0042	0.0073	0.011	0.0088	0.024	-0.0045	-0.0113	0.0139	-0.0229	-0.0909	-0.0391	-0.0031	0.0003	0.0929	-0.0397	0.0016	0.1712	-0.0212	0.2643	48.9902	9.9882	99.1246
86	0.0186	0.0076	0.0138	0.0267	-0.012	0.0214	-0.0223	-0.037	0.0116	-0.0131	0.0487	0.0562	0.0228	-0.1012	0.0016	0.044	-0.0214	-0.0012	0.1001	0.0248	0.1128	-17.7784	-18.9603	88.4222
87	0.0194	-0.0178	-0.0242	0.0314	0.0428	0.0927	-0.0006	-0.0143	0.0229	0.0276	-0.0185	0.0852	0.0428	-0.0503	-0.014	0.0316	-0.011	0.0017	0.0849	0.0107	0.0789	-13.9573	-13.6147	92.7924
88	0.003	-0.0015	-0.0008	0.0026	-0.0018	0.0052	-0.0449	-0.0377	0.0016	-0.019	-0.0358	0.008	-0.0134	-0.0349	-0.0004	0.1412	0.0088	0.0464	0.1871	-0.042	0.1136	-18.3379	0.451	104.7607
89	0.0032	-0.0023	-0.0035	0.0069	-0.0053	0.0074	0.0379	-0.0193	-0.0082	-0.0013	-0.0358	-0.0063	0.0087	-0.0083	0.0084	0.047	-0.0059	-0.0033	0.1055	0.0091	0.0744	-5.0082	-7.557	88.7509
90	0.0035	0.0022	0.006	0.0043	0.002	0.0039	0.0025	-0.0101	-0.0132	-0.051	-0.0099	0.0086	-0.0041	0.0001	-0	0.0575	-0.0101	0.0161	0.0617	-0.0027	0.0578	0.8043	-2.1497	79.7486
91	0.0014	0.0005	0.0002	0.001	-0.0011	0.0023	-0.0231	0.0128	-0.0255	-0.0049	-0.0122	-0.0025	0.0038	0.0106	-0	0.0649	-0.014	0.0014	0.0545	-0.0069	0.0422	-6.5506	-22.814	78.6128
92	0.0034	-0.0019	-0.0035	0.0016	0.0016	0.0018	-0.0177	-0.0364	0.0217	0.005	-0.0145	-0.0026	-0.0052	0.0146	0	0.0595	0.0046	0.0051	0.0788	0.0079	0.0827	8.492	-21.4354	92.3234
93	0.0011	0.002	-0.0025	0.0033	-0.0021	0.0054	-0.0259	0.0012	0.0066	-0.0067	-0.0272	-0.0001	0.0252	-0.0189	-0.0002	0.0428	-0.0095	0.0046	0.0868	-0.0077	0.0399	11.2572	-23.8788	102.1687
94	0.0205	0.0055	0.0101	0.0027	0.001	0.0071	-0.0257	0.0118	-0.0228	0.0097	0.0048	-0.009	0.0379	0.0247	-0.0001	0.0861	0.0118	-0.0291	0.0592	-0.0016	0.1272	20.9736	-38.5636	110.5656

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 14 through 109 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 110 through 134 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 135 through 199 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 200 through 235 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 236 through 267 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 268 through 314 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 14 through 62 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 63 through 89 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 90 through 109 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 110 through 134 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 135 through 199 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 200 through 235 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 236 through 251 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 252 through 270 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 271 through 288 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 289 through 314 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 14 through 109 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 110 through 134 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 135 through 184 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 185 through 215 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 216 through 267 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 268 through 287 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 288 through 314 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 18 through 62 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 63 through 89 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 90 through 109 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 110 through 134 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 135 through 168 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 169 through 215 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 216 through 267 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 268 through 287 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 288 through 314 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 17 through 42 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 43 through 109 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 110 through 134 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 135 through 156 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 157 through 184 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 185 through 215 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 216 through 254 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 255 through 287 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 288 through 314 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 17 through 42 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 43 through 109 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 110 through 134 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 135 through 156 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 157 through 235 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 236 through 267 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 268 through 288 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 289 through 314 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 18 through 62 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 63 through 109 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 110 through 134 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 135 through 197 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 198 through 215 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 216 through 267 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 268 through 287 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 288 through 314 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 17 through 42 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 43 through 109 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 110 through 134 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 135 through 175 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 176 through 199 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 200 through 235 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 236 through 267 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 268 through 287 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 288 through 314 )
67	X-RAY DIFFRACTION	67	chain 'I' and (resid 17 through 42 )
68	X-RAY DIFFRACTION	68	chain 'I' and (resid 43 through 154 )
69	X-RAY DIFFRACTION	69	chain 'I' and (resid 155 through 215 )
70	X-RAY DIFFRACTION	70	chain 'I' and (resid 216 through 267 )
71	X-RAY DIFFRACTION	71	chain 'I' and (resid 268 through 314 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 14 through 109 )
73	X-RAY DIFFRACTION	73	chain 'J' and (resid 110 through 134 )
74	X-RAY DIFFRACTION	74	chain 'J' and (resid 135 through 184 )
75	X-RAY DIFFRACTION	75	chain 'J' and (resid 185 through 215 )
76	X-RAY DIFFRACTION	76	chain 'J' and (resid 216 through 267 )
77	X-RAY DIFFRACTION	77	chain 'J' and (resid 268 through 288 )
78	X-RAY DIFFRACTION	78	chain 'J' and (resid 289 through 314 )
79	X-RAY DIFFRACTION	79	chain 'K' and (resid 14 through 109 )
80	X-RAY DIFFRACTION	80	chain 'K' and (resid 110 through 134 )
81	X-RAY DIFFRACTION	81	chain 'K' and (resid 135 through 197 )
82	X-RAY DIFFRACTION	82	chain 'K' and (resid 198 through 235 )
83	X-RAY DIFFRACTION	83	chain 'K' and (resid 236 through 267 )
84	X-RAY DIFFRACTION	84	chain 'K' and (resid 268 through 287 )
85	X-RAY DIFFRACTION	85	chain 'K' and (resid 288 through 314 )
86	X-RAY DIFFRACTION	86	chain 'L' and (resid 14 through 62 )
87	X-RAY DIFFRACTION	87	chain 'L' and (resid 63 through 109 )
88	X-RAY DIFFRACTION	88	chain 'L' and (resid 110 through 134 )
89	X-RAY DIFFRACTION	89	chain 'L' and (resid 135 through 199 )
90	X-RAY DIFFRACTION	90	chain 'L' and (resid 200 through 235 )
91	X-RAY DIFFRACTION	91	chain 'L' and (resid 236 through 252 )
92	X-RAY DIFFRACTION	92	chain 'L' and (resid 253 through 270 )
93	X-RAY DIFFRACTION	93	chain 'L' and (resid 271 through 288 )
94	X-RAY DIFFRACTION	94	chain 'L' and (resid 289 through 314 )

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