PDB-4i4j: The structure of SgcE10, the ACP-polyene thioesterase involved in...

ID or keywords:

Entry

Database: PDB / ID: 4i4j

Title

The structure of SgcE10, the ACP-polyene thioesterase involved in C-1027 biosynthesis

Components

ACP-polyene thioesterase

Keywords

HYDROLASE / Structural Genomics / PSI-Biology / Midwest Center for Structural Genomics / MCSG / Enzyme Discovery for Natural Product Biosynthesis / NatPro / alpha-beta fold / hot-dog fold / esterase

Function / homology

Function and homology information

thiolester hydrolase activity
Similarity search - Function

Biological species

Streptomyces globisporus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.784 Å

Authors

Kim, Y. / Bigelow, L. / Bearden, J. / Babnigg, J. / Bingman, C.A. / Yennamalli, R. / Lohman, J. / Ma, M. / Shen, B. / Phillips Jr., G.N. ...

Citation

Journal: Acs Omega / Year: 2017
Title: Crystal Structure of Thioesterase SgcE10 Supporting Common Polyene Intermediates in 9- and 10-Membered Enediyne Core Biosynthesis.
Authors: Annaval, T. / Rudolf, J.D. / Chang, C.Y. / Lohman, J.R. / Kim, Y. / Bigelow, L. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A. / Phillips Jr., G.N. / Shen, B.

History

Deposition	Nov 27, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 12, 2012	Provider: repository / Type: Initial release
Revision 1.1	Dec 19, 2012	Group: Structure summary
Revision 1.2	May 4, 2022	Group: Database references / Derived calculations Category: citation / citation_author ...citation / citation_author / database_2 / struct_conn / struct_ref_seq_dif / struct_site Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 6, 2024	Group: Data collection / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4i4j.cif.gz	457.9 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4i4j_validation.pdf.gz	528.1 KB	Display	wwPDB validaton report
Full document	4i4j_full_validation.pdf.gz	543.4 KB	Display
Data in XML	4i4j_validation.xml.gz	41.2 KB	Display
Data in CIF	4i4j_validation.cif.gz	55.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i4/4i4j ftp://data.pdbj.org/pub/pdb/validation_reports/i4/4i4j	HTTPS FTP

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Related structure data

Similar structure data	5vpj-3 2o6t-1 4ikv-d 6qpo-1 3ver-d 2o6t-2 2av9-2 7kdn-5 1zj8-1 3n9y-2 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
Other databases	TargetTrack: MCSG-APC109090

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#198 - Jun 2016 Beta-galactosidase similarity (1) #90 - Jun 2007 Fatty Acid Synthase similarity (1)

Deposited unit

A: ACP-polyene thioesterase

B: ACP-polyene thioesterase

C: ACP-polyene thioesterase

D: ACP-polyene thioesterase

E: ACP-polyene thioesterase

F: ACP-polyene thioesterase

G: ACP-polyene thioesterase

H: ACP-polyene thioesterase

hetero molecules

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

1

A: ACP-polyene thioesterase

B: ACP-polyene thioesterase

C: ACP-polyene thioesterase

D: ACP-polyene thioesterase

hetero molecules

defined by author&software
73.1 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: ACP-polyene thioesterase

F: ACP-polyene thioesterase

G: ACP-polyene thioesterase

H: ACP-polyene thioesterase

hetero molecules

defined by author&software
72.8 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	57.416, 184.526, 59.401
Angle α, β, γ (deg.)	90.00, 95.60, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Details

Two tetramers in the asymmetric unit: A, B, C and D; E, F, G, and H

#1: Protein	ACP-polyene thioesterase Mass: 18145.018 Da / Num. of mol.: 8 / Fragment: SgcE10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces globisporus (bacteria) / Plasmid: pMCSG73 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 gold / References: UniProt: Q8GME8
#2: Chemical	ChemComp-TAR / D(-)-TARTARIC ACID Mass: 150.087 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₄H₆O₆
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 95 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.16 Å³/Da / Density % sol: 42.99 %
Crystal grow	Temperature: 289 K / pH: 6.6 Details: 0.2 M ammonium tartrate dibasic pH 6.6, 20 %(v/v) PEG3350, temperature 289K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97931 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 23, 2012 / Details: mirrors
Radiation	Monochromator: double crystal monochromator / Protocol: SAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97931 Å / Relative weight: 1
Reflection	Resolution: 2.784→50 Å / Num. all: 30094 / Num. obs: 30094 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.8 % / B_iso Wilson estimate: 69.07 Å² / R_sym value: 0.12 / Net I/σ(I): 10.4
Reflection shell	Resolution: 2.8→2.85 Å / Redundancy: 3.8 % / Mean I/σ(I) obs: 1.9 / Num. unique all: 1549 / R_sym value: 0.929 / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		data collection
HKL-3000		phasing
PHENIX		model building
PHENIX	(phenix.refine: 1.8.1_1161)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.784→39.16 Å / SU ML: 0.42 / Isotropic thermal model: mixed / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 30.53 / Stereochemistry target values: MLHL

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27	1972	6.71 %	random
R_work	0.211	-	-	-
all	0.215	29376	-	-
obs	0.215	29376	95.54 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 36 Å²

Refinement step

Cycle: LAST / Resolution: 2.784→39.16 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9082	0	46	95	9223

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	9337
X-RAY DIFFRACTION	f_angle_d	0.604	12628
X-RAY DIFFRACTION	f_dihedral_angle_d	12.957	3498
X-RAY DIFFRACTION	f_chiral_restr	0.041	1399
X-RAY DIFFRACTION	f_plane_restr	0.003	1648

LS refinement shell

Refine-ID: X-RAY DIFFRACTION

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection obs	% reflection obs (%)
2.7842-2.8538	0.3934	100	0.3092	1434	1534	69
2.8538-2.931	0.369	135	0.3102	1897	2032	93
2.931-3.0172	0.3487	146	0.2846	1962	2108	95
3.0172-3.1145	0.3318	144	0.279	1940	2084	96
3.1145-3.2258	0.3385	133	0.2705	1972	2105	97
3.2258-3.3549	0.3154	153	0.2559	2006	2159	98
3.3549-3.5075	0.3228	142	0.2255	2020	2162	98
3.5075-3.6923	0.2787	140	0.2118	2016	2156	99
3.6923-3.9234	0.2717	151	0.2249	2045	2196	99
3.9234-4.226	0.2317	147	0.1912	2011	2158	99
4.226-4.6507	0.2324	142	0.1639	1972	2114	97
4.6507-5.3222	0.2236	145	0.1758	2033	2178	99
5.3222-6.7	0.285	146	0.2263	2046	2192	99
6.7-39.1641	0.2432	148	0.1882	2050	2198	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	0.0953	0.1065	-0.0142	0.1809	0.0633	0.1069	0.0781	-0.0883	-0.1411	0.019	-0.0303	-0.047	0.0251	0.0331	0.2684	0.1819	-0.0592	-0.1137	0.1412	0.099	0.1839	21.1914	25.5415	43.8684
2	0.0246	0.0245	0.0058	0.1021	-0.0536	0.0763	-0.0178	-0.0492	-0.0425	-0.0428	-0.067	-0.0932	0.0556	0.0727	-0.1126	0.095	-0.0397	0.063	0.2462	0.1277	0.1154	23.1802	16.4873	39.1129
3	0.0145	-0.0359	-0.0228	0.0917	0.06	0.0389	-0.0343	0.0221	-0.0876	-0.1162	-0.0783	-0.0224	0.1051	-0.0086	-0.0421	0.5567	0.0877	0.312	0.3644	0.0286	0.5826	30.5432	3.5894	31.3884
4	0.0225	0.0143	-0.0012	0.0668	-0.0537	0.0481	-0.0377	-0.0147	-0.0175	0.0008	-0.0133	-0.0088	-0.0436	0.045	-0.2122	0.3581	-0.0056	0.0693	0.1109	0.0477	0.035	15.5021	7.9079	41.3109
5	0.0019	0.0042	0.0046	0.006	0.0067	0.008	-0.0041	-0.0376	0.0116	0.0201	0.0388	0.0288	-0.0221	-0.0277	0.0074	0.3381	-0.1406	0.0369	0.2495	0.093	0.2079	17.5888	29.2165	48.9478
6	0.0627	-0.006	0.0672	0.0463	-0.0163	0.0783	0.0238	-0.1056	-0.1	0.0202	-0.0142	-0.0159	0.0689	-0.0638	-0.0793	0.1348	-0.0494	-0.1825	0.2562	0.173	0.0809	23.5542	10.8442	48.2275
7	0.0066	-0.0048	0.0033	0.0586	-0.0063	0.0019	0.024	-0.0358	0.0243	-0.0026	0.0185	0.005	-0.01	-0.0032	0.0002	0.9107	-0.1242	-0.1963	0.7314	0.056	0.5503	28.56	31.8705	56.7628
8	0.028	-0.0164	-0.0051	0.1136	-0.0097	0.0961	-0.0198	-0.0383	-0.0118	0.0251	-0.0432	-0.0628	0.0055	0.098	-0.2891	0.1059	0.0057	-0.0425	0.3891	0.1804	0.0833	19.7215	8.9426	45.515
9	0.1276	-0.1539	-0.1408	0.2331	0.2242	0.2179	-0.0461	0.0614	-0.0344	-0.248	-0.0908	-0.0206	0.0236	-0.0444	-0.0477	0.3993	-0.044	-0.0136	0.2342	0.0914	0.2218	20.4513	-5.5259	31.9408
10	0.1732	-0.0073	0.1617	0.0115	0.0217	0.2225	-0.0225	-0.0605	0.0144	0.0314	-0.0679	-0.0127	-0.0111	0.023	-0.0833	0.1935	-0.0986	-0.0613	0.5608	0.2872	0.5127	32.842	2.7813	45.3321
11	0.019	0.0359	-0.046	0.3469	0.0973	0.253	0.0127	-0.0885	-0.0492	-0.0496	0.0347	-0.0534	0.0012	0.1299	0.12	0.0541	-0.0071	-0.0119	0.1902	0.0506	0.067	6.0054	12.3205	28.2873
12	0.2055	0.1567	0.0831	0.2613	0.1514	0.0886	-0.065	-0.0362	-0.0186	-0.1582	-0.0269	-0.0109	-0.0443	-0.0932	-0.1371	0.1131	0.0037	0.017	0.2013	0.0414	0.0719	2.4898	19.4567	35.441
13	0.0421	0.0348	0.0346	0.054	-0.0312	0.2312	-0.0153	-0.0627	0.021	-0.0613	0.0388	0.0579	-0.19	-0.1664	-0.4044	0.1845	0.0321	0.0761	0.1522	0.1483	-0.0145	3.4636	19.9491	40.3715
14	0.2769	0.1737	-0.0949	0.2468	-0.1997	0.1759	0.0577	-0.1301	-0.0078	0.055	-0.008	0.0313	-0.0559	-0.0335	0.2093	0.1052	-0.1296	0.0516	0.2718	0.1269	0.0573	-2.4293	12.8558	41.418
15	0.0344	-0.0542	0.0423	0.1294	-0.0011	0.3792	-0.0732	-0.0063	0.0139	0.0484	-0.011	0.0075	0.0362	-0.0577	-0.3435	0.3411	-0.1403	-0.0351	0.1784	0.0597	0.097	0.419	12.7785	40.4421
16	0.141	-0.0605	0.0066	0.1744	0.0461	0.018	0.0432	0.1271	-0.0567	-0.1165	0.0512	0.0403	0.142	-0.1356	0.046	0.2985	-0.0856	-0.0687	0.4718	0.0653	0.1556	-5.7842	25.7594	49.8986
17	0.0783	0.0689	-0.0424	0.1428	0.0653	0.1586	-0.0725	0.0145	0.0632	0.0444	0.0281	0.0595	-0.0329	-0.0238	-0.2787	0.0859	0.0833	-0.063	0.22	0.0508	0.0952	4.8461	31.8521	27.8649
18	0.0854	-0.0418	-0.0074	0.0273	-0.0138	0.0555	0.0123	-0.0211	-0.0931	-0.0627	-0.0219	0.0699	0.0767	-0.0062	-0.2671	0.0418	0.0292	-0.0831	0.0318	0.0501	0.0551	8.0365	24.7849	20.3412
19	0.0935	0.0593	0.0703	0.0526	0.082	0.1469	0.0312	0.0309	-0.0515	0.0158	0.0621	-0.0523	0.0734	0.0836	0.0415	0.3969	-0.0145	0.0347	0.1081	-0.0368	0.1096	11.8199	10.8308	9.9273
20	0.2691	0.0284	0.02	0.0613	-0.1039	0.1928	-0.152	-0.0541	-0.0569	0.0036	0.0295	-0.0113	0.0711	-0.0398	-0.4122	0.315	0.1047	0.068	0.1264	0.0067	0.0417	17.6652	28.9178	14.7594
21	0.0095	-0.0179	-0.0046	0.0324	0.0112	0.012	-0.0232	-0.013	-0.0205	0.0307	-0.0074	0.0268	-0.0037	-0.0119	-0.1143	0.1828	0.1419	-0.0287	0.1912	-0.0325	0.21	5.1884	38.8554	30.1888
22	0.0482	-0.0011	-0.0205	0.0477	-0.0019	0.1235	-0.0336	0.0274	0.0359	-0.0371	-0.0215	0.0371	-0.0576	0.0013	-0.3711	0.0858	0.0622	-0.0387	-0.0078	-0.0027	0.0237	7.1494	31.2837	12.433
23	0.013	-0.0455	0.0338	0.1545	-0.1306	0.3189	0.0009	-0.005	0.0135	-0.0103	0.0361	0.0646	-0.1153	-0.1318	0.1728	0.1275	0.0184	-0.1333	0.0968	0.0622	0.0947	8.0446	33.8918	15.8111
24	0.0702	-0.0165	0.0318	0.074	0.0281	0.0347	0.0129	-0.0125	-0.0431	0.0428	0.0414	-0.0435	0.1308	0.0244	0.0491	0.3239	0.0919	-0.1129	0.2674	-0.0383	0.0715	21.2458	14.6956	3.9668
25	0.0325	-0.004	0.031	0.0002	-0.0044	0.0305	0.0393	0.0046	-0.0284	-0.0626	0.0038	0.0189	0.0377	-0.0591	0.0936	0.3862	-0.1591	-0.0431	0.3553	0.0033	0.1219	2.8306	22.1232	3.5105
26	0.0609	0.0885	0.0006	0.1257	0.0308	0.2436	0.0026	-0.0492	0.001	-0.0228	0.0087	-0.0413	0.1029	-0.0066	0.15	0.1107	-0.006	0.0057	0.0835	0.1047	0.2033	27.9356	21.3139	25.8121
27	0.0187	0.0158	0.0186	0.0312	0.0235	0.0537	-0.0142	0.0098	0.0099	0.0223	-0.0143	-0.0266	0.032	-0.0142	-0.0801	0.0768	-0.0472	-0.0424	0.0709	0.0518	0.0526	26.1054	30.7212	30.4165
28	0.1576	0.0679	0.0402	0.0711	-0.0255	0.0534	-0.0039	-0.0172	0.0671	0.0116	-0.0488	0.0289	0.0391	-0.0472	-0.3706	0.1694	-0.0769	0.0758	0.0873	-0.0865	0.1133	21.5922	40.5791	31.803
29	0.0149	-0.0049	0.0064	0.0138	-0.0108	0.0125	0.0214	0.0407	0.0009	-0.014	-0.0069	0.0123	-0.0108	-0.008	0.0206	0.252	0.1722	0.0502	0.1628	0.0636	0.1867	28.7196	17.6175	19.6338
30	0.0166	0.0315	0.0257	0.189	-0.0147	0.072	-0.045	-0.0249	0.0303	-0.006	0.0111	0.0071	-0.0256	0.0296	-0.0826	0.1554	0.0107	-0.1006	0.1655	0.1182	0.1994	33.0174	34.3998	24.2124
31	0.1073	0.0422	0.0051	0.0837	-0.0344	0.2641	-0.0713	0.0308	0.1257	-0.0234	-0.0597	-0.0879	-0.1023	0.1057	-0.3778	0.1831	-0.0614	-0.1038	0.1374	0.1626	0.2136	29.2187	37.7634	23.0809
32	0.0857	0.0452	-0.0563	0.0554	-0.1087	0.2377	-0.0444	-0.0668	-0.0395	-0.0145	-0.1307	-0.1616	0.0828	0.1193	-0.2324	0.1073	0.0974	0.0249	0.321	0.0114	0.2211	29.769	32.207	21.4478
33	0.0238	0.014	0.0226	0.0205	-0.0059	0.0507	-0.0613	0.0892	0.0181	0.172	-0.232	-0.0582	-0.1527	0.1829	-0.0007	0.4591	-0.1003	-0.0447	0.3641	-0.0184	0.7058	28.2322	48.3157	32.6468
34	0.0192	-0.0242	0.011	0.032	-0.0138	0.0081	-0.1109	0.1789	-0.1227	-0.0372	0.0152	0.0473	0.1086	-0.1021	-0.3769	0.054	-0.2152	0.0397	0.1335	-0.2128	0.0765	-12.9186	71.7203	50.3016
35	0.033	0.0049	0.0096	0.0017	0.0056	0.0558	-0.0352	0.0364	-0.0097	-0.018	0.0401	-0.0172	0.0791	-0.0157	-0.0483	0.6322	-0.2143	-0.1027	0.3521	-0.135	0.8129	-6.56	51.5841	45.8544
36	0.2112	-0.0495	-0.091	0.0359	0.0285	0.0415	-0.0471	0.12	-0.1138	-0.0063	0.0351	-0.0348	-0.0089	0.0572	-0.0765	0.1851	-0.0224	-0.0143	0.5307	-0.1829	0.3255	-0.0179	67.4828	43.7353
37	0.1839	0.1542	0.2019	0.1298	0.1648	0.2826	-0.0084	0.0584	-0.0018	-0.066	0.0326	-0.0247	-0.0768	0.0393	0.0141	0.2286	0.0851	0.0816	0.1787	0.0733	0.2763	-16.753	82.7125	50.4456
38	0.0052	0.0179	-0.005	0.0622	-0.0189	0.0065	-0.0046	0.0659	-0.0731	-0.0913	0.1516	-0.0881	0.0571	-0.066	0.059	0.4784	-0.0025	0.2178	0.6267	-0.1098	0.3903	-13.0671	69.4394	38.9621
39	0.0013	-0.0062	0.0013	0.0339	-0.0173	0.0104	-0.0171	0.0991	-0.0695	-0.0031	0.0979	-0.0747	-0.0221	-0.0095	0.0362	0.1622	0.0219	0.0191	0.4951	-0.1853	0.3038	-6.7631	68.4399	37.6842
40	0.0492	-0.0289	-0.0443	0.0529	0.0501	0.0563	0.0378	0.0157	0.0287	-0.0187	0.024	0.025	-0.0391	0.029	0.0295	0.2859	0.0852	0.0833	0.4252	0.1271	0.1752	-26.009	80.0576	42.7113
41	0.1704	-0.0728	-0.0413	0.2157	0.0001	0.0129	0.0417	0.0883	-0.113	-0.0284	0.0968	-0.159	0.0782	0.1145	0.2688	0.3682	-0.0856	-0.0369	0.2134	-0.1819	0.3202	-3.4966	69.6187	39.9959
42	0.036	-0.0156	0.0287	0.0063	-0.0114	0.0522	-0.0407	0.0412	-0.0304	0.0793	0.0926	-0.104	0.1643	0.1085	0.0419	0.4476	-0.013	0.0358	0.9739	-0.5236	0.6831	-2.5928	55.3926	36.8609
43	0.3211	0.2492	0.1061	0.2405	0.0295	0.1374	0.1362	0.1338	-0.3371	0.2323	0.0963	-0.1249	-0.0442	0.1806	0.6722	0.2744	-0.0784	0.0432	0.1256	-0.1273	0.2803	4.7272	78.2753	55.7703
44	0.0978	0.0042	-0.1156	0.0112	-0.0012	0.1337	0.0193	0.0294	0.0567	-0.0278	0.0612	0.0213	-0.0515	-0.0661	0.1714	0.0294	-0.0158	0.0104	0.2466	0.0546	0.1805	9.7394	83.4873	48.9871
45	0.4742	0.2528	-0.2768	0.1826	-0.1057	0.252	-0.0006	0.1888	0.1656	0.0417	0.0308	0.0226	-0.2046	0.1172	0.1565	0.2558	-0.0979	0.0516	0.3976	-0.116	0.2258	8.6316	80.2363	49.1665
46	0.0825	0.0453	-0.0038	0.1784	-0.1139	0.08	0.0618	0.0255	-0.069	0.142	0.0322	0.0562	-0.2259	0.201	0.0951	0.5711	-0.3384	0.0521	0.4458	0.0088	0.4464	3.238	96.248	50.476
47	0.0285	-0.0482	0.0368	0.0899	-0.0965	0.1848	0.0803	-0.0614	-0.0046	0.0892	0.0045	-0.053	-0.0203	0.0179	0.1846	0.2195	-0.1128	-0.1078	0.1427	0.0735	0.2966	7.0398	78.18	78.8812
48	0.2715	-0.0444	0.0137	0.6316	0.0981	0.0856	0.1459	-0.0148	-0.0142	-0.0267	0.0393	0.0228	0.0187	0.0011	0.1777	0.3492	-0.0353	-0.0332	0.1218	0.0222	0.1512	-9.6067	82.522	64.8005
49	0.0815	0.0683	-0.0457	0.2559	-0.0762	0.1087	-0.0272	-0.0369	-0.051	-0.0298	-0.0503	-0.1452	-0.0142	0.0906	-0.1298	0.1385	-0.0998	-0.0352	0.1358	0.0691	0.1934	1.6033	71.2624	71.1034
50	0.0136	-0.0029	0.046	0.0005	-0.0091	0.1562	0.0233	-0.0038	-0.0212	-0.1052	-0.0133	-0.0211	0.1883	0.0265	-0.0024	0.3781	0.0474	0.1074	0.321	0.1841	0.7644	13.597	58.9267	70.8401
51	0.2352	-0.0194	0.1635	0.2955	0.0628	0.4534	-0.086	-0.0223	0.006	0.0421	0.0114	0.0088	-0.1539	-0.0816	-0.1421	0.1223	0.0596	0.0105	0.0984	0.0742	0.1894	-4.1138	62.81	75.3447
52	0.0518	0.0216	-0.0318	0.0377	-0.0329	0.0354	0.0351	0.0066	-0.0208	-0.0417	-0.0093	-0.0131	0.0215	-0.0123	0.0394	0.4768	-0.064	-0.0344	0.2007	-0.0933	0.3237	-7.6142	84.882	73.1475
53	0.2268	-0.1026	-0.1891	0.2214	0.0398	0.1723	-0.0787	-0.0441	-0.1517	-0.0253	-0.0418	0.0196	0.1076	-0.0241	-0.0598	0.2363	-0.083	-0.0738	0.0969	0.0526	0.201	2.5873	72.6431	81.3063
54	0.1666	0.01	-0.0963	0.0006	-0.0064	0.0574	0.0681	-0.0384	0.0356	0.0207	0.022	0.0382	0.0382	-0.0002	0.1849	0.2266	-0.1314	-0.0904	0.0592	0.0727	0.1583	0.1727	67.7206	81.3293
55	0.0664	0.0003	-0.0226	0.0014	-0.004	0.0284	0.0467	-0.0854	-0.0701	0.0773	-0.0408	0.0013	-0.0186	-0.007	0.0504	0.2302	-0.0904	0.0983	0.0836	-0.01	0.3392	-1.0187	71.5043	79.4864
56	0.1072	0.0226	-0.1122	0.0378	-0.0658	0.172	0.0588	0.0023	0.0896	-0.0426	-0.0516	-0.0505	-0.0491	0.019	0.077	0.2923	-0.0018	-0.1486	0.0831	0.0783	0.3567	8.5002	56.8704	78.9563
57	0.1823	0.0153	-0.0828	0.0025	-0.0109	0.0593	-0.0275	0.0158	-0.0291	0.0265	0.0136	0.0455	0.0468	-0.0212	0.0384	0.3986	-0.0107	0.1344	0.2021	-0.0875	0.5419	-24.4778	58.512	62.5089
58	0.1548	0.1019	-0.0271	0.0868	0.0032	0.0245	-0.0066	-0.0318	-0.0592	0.0079	-0.0404	-0.0596	0.0199	0.0122	-0.0722	0.0902	-0.0403	0.0814	0.108	-0.036	0.4848	-2.5966	58.9746	59.9201
59	0.1104	0.0096	0.0289	0.244	0.0741	0.0279	0.0061	0.0538	0.0368	-0.0489	0.0531	0.0273	-0.0044	-0.0662	0.2274	0.1211	-0.0475	-0.0735	0.2945	-0.0291	0.2989	-17.7601	67.3783	63.9846
60	0.628	0.1608	-0.1737	0.3118	0.0481	0.8885	-0.1575	0.0499	-0.2509	-0.0937	-0.0182	-0.0875	0.0255	-0.0058	-0.7818	0.1847	-0.06	0.0494	0.1008	-0.03	0.1858	-17.5728	69.9723	68.1687
61	0.0203	0.0196	0.003	0.0295	-0.0008	0.0029	0.0002	0.0048	-0.0192	-0.0067	0.0682	0.0403	-0.0221	-0.0381	0.1165	0.1393	-0.0234	0.1351	0.1168	0.0361	0.3352	-23.0753	61.1507	69.9642
62	0.112	-0.0352	0.1574	0.0115	-0.0507	0.2229	0.1484	-0.088	-0.0958	0.1621	0.0614	0.0083	-0.027	-0.0944	0.1325	0.2806	-0.0549	0.039	0.1602	-0.0083	0.2511	-22.109	64.6928	73.5795
63	0.1642	0.0445	0.0017	0.1818	0.0515	0.0206	0.0519	-0.047	-0.1317	0.0317	-0.0404	0.004	0.0188	-0.079	0.0316	0.1951	-0.1325	0.0191	0.3074	-0.1492	0.32	-19.3552	63.1067	71.1032
64	0.0792	0.0196	-0.0688	0.1398	0.0387	0.0841	0.0045	0.0055	-0.0332	-0.045	0.0747	0.0398	-0.0149	-0.1137	0.066	0.1223	-0.1927	0.0437	0.3032	-0.0904	0.2874	-29.5464	77.5056	73.0066

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 27 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 28 through 45 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 46 through 57 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 58 through 69 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 70 through 77 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 78 through 102 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 103 through 107 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 108 through 122 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 123 through 134 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 135 through 145 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 6 through 27 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 28 through 46 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 47 through 77 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 78 through 102 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 103 through 123 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 124 through 145 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 6 through 27 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 28 through 46 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 47 through 58 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 59 through 69 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 70 through 77 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 78 through 102 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 103 through 121 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 122 through 134 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 135 through 145 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 6 through 27 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 28 through 46 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 47 through 69 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 70 through 77 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 78 through 88 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 89 through 102 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 103 through 121 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 122 through 145 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 6 through 45 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 46 through 56 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 57 through 69 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 70 through 77 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 78 through 88 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 89 through 101 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 102 through 109 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 110 through 121 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 122 through 145 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 6 through 77 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 78 through 102 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 103 through 122 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 123 through 147 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 5 through 14 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 15 through 27 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 28 through 45 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 46 through 57 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 58 through 69 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 70 through 77 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 78 through 88 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 89 through 102 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 103 through 122 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 123 through 146 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 5 through 14 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 15 through 27 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 28 through 46 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 47 through 77 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 78 through 88 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 89 through 102 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 103 through 123 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 124 through 145 )

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