PDB-4c01: Complete crystal structure of carboxylesterase Cest-2923 (lp_2923...

ID or keywords:

Entry

Database: PDB / ID: 4c01

Title

Complete crystal structure of carboxylesterase Cest-2923 (lp_2923) from Lactobacillus plantarum WCFS1

Components

CEST-2923

Keywords

HYDROLASE

Function / homology

Function and homology information

hydrolase activity / metal ion binding / identical protein binding
Similarity search - Function

Biological species

LACTOBACILLUS PLANTARUM (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Benavente, R. / Esteban-Torres, M. / Acebron, I. / de las Rivas, B. / Munoz, R. / Alvarez, Y. / Mancheno, J.M.

Citation

Journal: FEBS J. / Year: 2013
Title: Structure, Biochemical Characterization and Analysis of the Pleomorphism of Carboxylesterase Cest-2923 from Lactobacillus Plantarum Wcfs1
Authors: Benavente, R. / Esteban-Torres, M. / Acebron, I. / De Las Rivas, B. / Munoz, R. / Alvarez, Y. / Mancheno, J.M.

History

Deposition	Jul 30, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 30, 2013	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2013	Group: Database references
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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	4c01.cif.gz	677.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4c01_validation.pdf.gz	533.3 KB	Display	wwPDB validaton report
Full document	4c01_full_validation.pdf.gz	577.5 KB	Display
Data in XML	4c01_validation.xml.gz	75 KB	Display
Data in CIF	4c01_validation.cif.gz	103.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c0/4c01 ftp://data.pdbj.org/pub/pdb/validation_reports/c0/4c01	HTTPS FTP

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Related structure data

Related structure data	4bzwC 4bzzC 3d3nS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4bzz-1 5jw6-1 6t8e-d 5nhm-d 5nh5-d 1nqo-1 1a0e-1 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: CEST-2923

B: CEST-2923

C: CEST-2923

D: CEST-2923

E: CEST-2923

F: CEST-2923

hetero molecules

190 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	244.886, 141.385, 82.695
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	5
Space group name H-M	C121

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	CEST-2923 Mass: 31275.307 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) LACTOBACILLUS PLANTARUM (bacteria) / Strain: WCFS1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: F9US10, carboxylesterase

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Non-polymers , 5 types, 1045 molecules

#2: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₃O₂
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-QY9 / phenyl acetate Mass: 136.148 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₈H₈O₂
#5: Chemical	ChemComp-CCN / ACETONITRILE Mass: 41.052 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂H₃N
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1014 / 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: 3.8 Å³/Da / Density % sol: 67 % / Description: NONE
Crystal grow	pH: 4.6 Details: 1.7 M AMMONIUM SULPHATE, 0.15 M SODIUM ACETATE, PH 4.6

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.9687
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9687 Å / Relative weight: 1
Reflection	Resolution: 2.3→49 Å / Num. obs: 124688 / % possible obs: 99.9 % / Redundancy: 4.1 % / B_iso Wilson estimate: 21.34 Å² / R_merge(I) obs: 0.14 / Net I/σ(I): 143.2
Reflection shell	Resolution: 2.3→2.34 Å / Redundancy: 4.3 % / R_merge(I) obs: 0.66 / Mean I/σ(I) obs: 46.5 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3D3N

3d3n

Resolution: 2.3→49.205 Å / SU ML: 0.36 / σ(F): 1.33 / Phase error: 31 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2792	6242	5 %
R_work	0.2252	-	-
obs	0.228	124342	99.67 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.3→49.205 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12828	0	150	1014	13992

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	13384
X-RAY DIFFRACTION	f_angle_d	1.163	18303
X-RAY DIFFRACTION	f_dihedral_angle_d	16.311	4643
X-RAY DIFFRACTION	f_chiral_restr	0.08	2031
X-RAY DIFFRACTION	f_plane_restr	0.005	2366

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 (%)
2.3-2.3262	0.3905	199	0.3419	3949	X-RAY DIFFRACTION	100
2.3262-2.3535	0.3497	213	0.3242	3959	X-RAY DIFFRACTION	100
2.3535-2.3823	0.3698	208	0.308	3918	X-RAY DIFFRACTION	100
2.3823-2.4124	0.3814	212	0.3158	3918	X-RAY DIFFRACTION	100
2.4124-2.4441	0.3893	207	0.3061	3953	X-RAY DIFFRACTION	100
2.4441-2.4776	0.3717	186	0.3122	3911	X-RAY DIFFRACTION	100
2.4776-2.513	0.3756	197	0.3032	3899	X-RAY DIFFRACTION	100
2.513-2.5505	0.3767	211	0.2939	3916	X-RAY DIFFRACTION	100
2.5505-2.5904	0.3714	195	0.2983	3979	X-RAY DIFFRACTION	100
2.5904-2.6329	0.3534	223	0.2982	3858	X-RAY DIFFRACTION	100
2.6329-2.6782	0.3507	199	0.2758	3993	X-RAY DIFFRACTION	100
2.6782-2.7269	0.3631	210	0.2862	3951	X-RAY DIFFRACTION	100
2.7269-2.7794	0.3412	189	0.259	3942	X-RAY DIFFRACTION	100
2.7794-2.8361	0.3351	185	0.2694	3928	X-RAY DIFFRACTION	100
2.8361-2.8978	0.3695	191	0.2711	3933	X-RAY DIFFRACTION	100
2.8978-2.9652	0.3376	229	0.2723	3914	X-RAY DIFFRACTION	100
2.9652-3.0393	0.3074	231	0.2773	3933	X-RAY DIFFRACTION	100
3.0393-3.1215	0.3133	214	0.2575	3895	X-RAY DIFFRACTION	100
3.1215-3.2133	0.3174	239	0.2332	3936	X-RAY DIFFRACTION	100
3.2133-3.317	0.2891	192	0.221	3927	X-RAY DIFFRACTION	100
3.317-3.4355	0.2621	214	0.2238	3988	X-RAY DIFFRACTION	100
3.4355-3.5731	0.2392	226	0.1945	3892	X-RAY DIFFRACTION	100
3.5731-3.7356	0.2503	218	0.2178	3812	X-RAY DIFFRACTION	97
3.7356-3.9325	0.2146	206	0.1772	3966	X-RAY DIFFRACTION	100
3.9325-4.1788	0.2424	200	0.1683	3928	X-RAY DIFFRACTION	100
4.1788-4.5012	0.1892	212	0.1426	3974	X-RAY DIFFRACTION	100
4.5012-4.9538	0.1787	216	0.1445	3946	X-RAY DIFFRACTION	100
4.9538-5.6697	0.1967	213	0.1625	3978	X-RAY DIFFRACTION	100
5.6697-7.1397	0.2274	239	0.1684	3944	X-RAY DIFFRACTION	100
7.1397-49.2159	0.1831	168	0.1609	4060	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	9.8662	-2.5798	6.5195	7.9898	-3.7624	4.8867	-0.3158	-0.25	0.6207	-0.6113	-0.2438	0.1887	-0.4741	-0.3832	0.5479	0.3067	0.1024	-0.0032	0.2272	-0.0341	0.4552	32.5811	-70.2277	5.5064
2	3.7748	0.0598	1.2464	1.505	0.359	2.0813	-0.2907	-0.4047	0.1687	-0.0673	0.1272	0.0933	-0.1143	-0.1017	0.1548	0.0502	0.0849	0.0155	0.1911	-0.0222	0.2154	24.7717	-70.3146	10.1486
3	6.2907	-3.1306	-6.0936	8.3748	7.1127	8.3449	-0.1463	-1.847	-1.2741	2.6365	0.3962	-0.9578	1.8829	0.5069	-0.2455	0.6668	-0.0041	-0.1677	0.8243	0.326	0.6086	31.1452	-81.5797	30.3267
4	3.2182	-0.1843	0.0737	0.3813	-0.0186	0.5875	-0.2033	-0.5204	0.3584	0.1425	0.0647	-0.0299	-0.1472	-0.1255	0.0572	0.1146	0.1635	-0.1013	0.4643	-0.1923	0.2756	24.6246	-65.3273	17.495
5	0.5191	0.3167	0.3528	0.1931	0.2157	0.2399	-0.1314	-0.516	0.2997	0.1635	0.0948	-0.1022	-0.081	-0.0507	0.0317	0.3844	0.2563	-0.1236	1.0853	-0.4103	0.4876	20.9355	-62.3476	30.9551
6	1.0862	0.0259	-0.2795	0.0379	-0.1546	0.6455	-0.1618	-0.7765	0.2762	0.307	0.3076	-0.2792	-0.0522	0.3539	-0.172	0.312	0.2364	-0.0491	0.8508	-0.2201	0.353	21.0258	-65.6027	23.5731
7	2.233	-0.4863	2.8615	2.344	-0.1383	3.7705	0.3395	-0.2041	-0.355	0.121	-0.0594	-0.2064	0.4655	-0.0117	-0.3118	0.4129	0.2224	0.0001	1.2638	0.2777	0.4414	18.0605	-80.2918	34.0946
8	4.3768	-4.8839	1.0643	7.0043	0.041	1.2296	-0.4761	-1.0038	-0.003	0.7309	0.6001	0.2595	-0.0788	-0.0094	-0.1193	0.3505	0.2446	-0.0865	0.9231	-0.3343	0.4599	11.7466	-62.9714	28.607
9	2.1125	-0.2276	-0.4636	0.5919	0.1499	1.2398	-0.2831	-0.8726	-0.1937	0.257	0.1122	0.0285	0.1205	-0.0184	0.0833	0.1071	0.1752	0.0641	0.7433	0.0769	0.2308	7.2027	-77.0168	18.987
10	6.7267	0.9277	-0.681	2.106	-0.4578	3.5789	-0.2509	-0.2598	-0.0249	-0.018	0.1775	0.8289	-0.1254	-0.2924	0.0671	0.0836	0.1008	-0.0424	0.2869	-0.0372	0.1924	7.7686	-72.556	8.2999
11	9.1848	4.8639	5.0222	2.5957	2.6434	2.7587	-0.417	-0.701	0.5373	0.2375	-0.1001	0.44	-0.2654	-0.5533	0.5195	0.3565	0.1257	0.0311	0.2407	-0.0581	0.3653	42.447	-64.5587	-5.4945
12	1.7151	0.0736	0.2142	5.932	4.3369	3.1801	0.0015	-0.2505	0.2919	0.1213	-0.0441	0.2443	0.0147	-0.1607	0.0545	0.21	-0.0248	0.0245	0.0589	-0.0341	0.2801	40.3414	-60.1409	-7.9619
13	1.6013	0.2882	0.573	4.5438	1.2427	2.8219	-0.239	0.0606	0.0965	-0.53	0.1159	-0.0764	-0.0648	-0.0611	0.1227	0.2387	-0.0531	-0.0094	0.0348	-0.0021	0.2185	49.8543	-56.5099	-11.3001
14	7.6397	4.2114	2.8212	4.9078	-2.5692	7.6194	-0.0249	0.31	-0.7952	-0.5773	-0.0648	-0.3999	1.1509	-0.0629	0.1073	1.0003	-0.3155	0.163	0.3967	-0.066	0.3272	50.8375	-65.9475	-30.1284
15	1.8701	1.7865	-0.1957	2.6548	0.2044	0.7112	-0.1001	0.0118	0.1438	-0.3331	-0.0632	0.3115	-0.2609	-0.0591	0.0799	0.4534	-0.0659	-0.2434	0.0749	-0.0176	0.2964	41.603	-54.6584	-16.0541
16	1.5333	-0.0952	0.2203	0.2237	0.2125	0.2668	-0.0407	0.3339	0.0949	-0.4429	0.0331	0.2575	-0.1141	-0.1106	-0.008	1.011	-0.2157	-0.3852	0.3911	0.1266	0.4444	41.5647	-50.4869	-30.9468
17	0.7569	0.1305	0.1296	1.7597	0.5289	0.7192	-0.2405	0.2936	-0.0993	-0.8419	0.2074	0.1916	0.0442	-0.0829	0.0268	0.9772	-0.21	-0.1459	0.2548	0.0418	0.2437	47.2031	-52.2191	-25.0961
18	5.1182	1.122	5.229	0.2816	1.2311	6.5634	0.2252	0.2352	-0.4429	0.0404	0.0438	-0.0849	0.77	0.3007	-0.2311	1.3456	-0.3249	0.3434	0.512	-0.1103	0.5209	58.2722	-59.2687	-34.77
19	0.6609	0.6017	0.0351	0.5742	-0.114	0.8348	-0.231	0.2969	-0.0962	-0.9265	0.1598	-0.0629	0.0584	0.0789	-0.0011	0.8773	-0.2553	-0.0127	0.1652	0.0028	0.242	58.9306	-45.5801	-20.7782
20	7.8519	-5.9118	0.5054	8.9525	-0.8843	3.3295	-0.0902	-0.0237	0.4324	-0.3758	-0.0267	-0.2094	-0.2723	0.1071	0.0598	0.3084	-0.0769	-0.0347	0.0448	-0.0065	0.1882	56.9307	-44.2223	-8.2715
21	4.9268	-4.8492	0.1904	5.0675	0.6127	2.1751	0.1902	-0.1343	0.1221	-0.0715	-0.5321	-0.4464	0.233	0.8581	0.339	0.2325	-0.1114	-0.044	0.3461	0.0611	0.2908	46.9253	-78.251	-6.6583
22	6.0585	-2.2919	5.5392	3.843	-3.6066	9.2941	-0.0368	-0.1543	0.0242	0.356	-0.039	-0.3422	-0.3014	-0.1621	0.0693	0.122	0.0928	0.0193	0.1064	0.0091	0.2589	52.5355	-79.2606	-7.6686
23	2.8889	-1.3264	0.7313	2.6179	-1.0665	3.1019	0.1633	0.2592	-0.1155	-0.3238	-0.3755	-0.047	-0.0092	0.0365	0.1965	0.1422	0.1428	0.0235	0.1253	-0.0109	0.1921	50.6174	-89.148	-11.3072
24	7.4757	5.2534	-6.5387	3.6918	-4.5949	5.7191	0.0964	1.5855	0.2567	-2.0833	-0.2723	2.1123	-0.6108	-1.8478	0.1888	0.8385	0.221	-0.3252	0.6006	-0.1763	0.645	38.9182	-86.056	-30.0255
25	0.7219	-0.7915	0.0879	1.516	-0.1263	0.2159	0.2018	0.3451	0.1128	-0.3208	-0.3094	-0.3165	0.1267	0.229	0.0043	0.3161	0.3162	0.1299	0.4078	0.2466	0.3059	55.9901	-83.6706	-18.8108
26	5.8485	1.2507	-3.177	5.3977	-2.0071	2.0693	-0.5665	0.2046	-0.513	0.1012	0.2466	-0.2874	1.182	0.8447	0.3124	0.9281	0.42	0.2826	0.9046	0.1837	0.4687	59.4063	-82.9517	-34.0824
27	2.0085	-0.5579	0.9256	2.4891	-0.9069	1.4586	0.3114	0.4968	0.0401	-0.5544	-0.2542	0.3018	0.1237	0.035	-0.0458	0.55	0.4567	0.0531	0.6264	0.0588	0.2021	51.7237	-91.8812	-26.9478
28	0.9831	-1.5005	1.7697	4.1436	-0.8976	5.6259	0.1367	0.2618	0.0561	-0.2235	-0.2261	0.3131	-0.5882	-0.8248	0.0715	0.9075	0.545	-0.0212	0.8129	-0.0552	0.3252	48.8902	-92.8759	-34.9676
29	0.6086	-0.3402	-0.1898	1.1384	-0.066	0.7385	0.2454	0.49	-0.0411	-0.6078	-0.3966	0.0852	0.1255	0.0314	-0.0391	0.5225	0.4759	0.0025	0.4728	0.0084	0.2519	55.5131	-102.6755	-20.3206
30	6.211	4.1069	-0.0406	8.8667	0.4756	2.7651	0.2125	0.1398	-0.6006	0.0653	-0.3797	-0.3409	0.1566	0.2298	0.1152	0.1381	0.1687	0.0208	0.2049	0.0526	0.2389	57.7431	-101.3865	-8.2616
31	6.7443	-0.5118	-1.5396	2.1616	1.9753	1.9785	-0.6496	0.4617	-0.4574	0.0002	0.1471	0.4662	0.361	-0.0651	0.4966	0.3908	-0.1369	-0.085	0.2646	0.0453	0.3418	42.4238	-81.5331	5.4918
32	2.4092	-1.0889	-0.7479	3.0361	0.5611	1.7778	-0.2098	0.1354	-0.1554	0.4237	0.0311	0.0971	0.1446	-0.0462	0.1437	0.2237	0.021	0.037	0.0367	-0.0001	0.2022	46.4721	-88.3009	10.1323
33	9.4717	4.0079	-9.2426	6.9638	-5.0956	9.2854	-0.5656	-1.8042	1.8368	1.7512	0.2526	-0.6405	-1.8269	0.7066	0.3264	0.8551	0.2446	-0.3622	0.6217	-0.2004	0.636	53.0093	-77.752	29.97
34	0.6492	-0.4245	0.0028	1.1022	0.4093	0.5196	-0.2596	-0.1849	-0.2473	0.6335	0.0524	0.3237	0.2766	-0.0765	0.0688	0.6514	0.141	0.3194	0.1254	0.001	0.3322	42.0088	-91.989	21.0443
35	1.0004	0.0021	0.1839	1.8173	0.4136	0.7884	-0.2052	-0.3	0.1203	0.6428	0.1527	0.226	-0.0717	-0.1123	0.0659	0.9234	0.2074	0.1087	0.2381	0.0199	0.2115	47.1715	-93.9029	25.1122
36	2.7901	0.1931	-1.1104	1.6459	3.0287	6.86	0.1044	-0.3531	0.2402	-0.1594	0.2823	-0.2667	-0.2365	0.6127	-0.3908	1.2233	0.266	-0.337	0.6917	-0.3085	0.6275	62.1455	-85.1784	33.3149
37	3.5787	-0.3386	1.2316	6.2384	3.3971	4.8035	-0.2487	-0.5647	0.12	1.334	0.1113	-0.1315	0.2782	0.161	0.1157	1.1226	0.2284	-0.1418	0.4189	-0.0374	0.3457	53.2749	-91.8678	35.5112
38	0.315	0.823	-0.2393	6.4544	-0.2551	0.2137	-0.1111	-0.3074	-0.1815	1.379	0.2726	0.109	-0.1436	-0.0929	-0.1722	1.0196	0.2097	0.3751	0.3482	0.101	0.5102	46.7034	-103.2943	28.6371
39	1.0916	-0.8432	-0.0638	1.6296	-0.3471	1.5105	-0.3082	-0.3148	0.0498	0.9335	0.1301	-0.1779	-0.0756	0.0833	0.0501	0.7448	0.2548	-0.0417	0.1417	-0.0046	0.2278	61.0681	-100.1716	18.9416
40	5.2871	4.2053	0.4159	3.3441	0.3667	2.2084	-0.1137	0.1144	-0.2489	0.2074	0.0538	-0.0617	0.3137	0.0792	0.0631	0.2722	0.0635	0.0437	0.0229	-0.0165	0.2742	56.9086	-101.9081	8.2619
41	4.4364	4.337	1.8366	4.2438	1.8459	1.3477	0.2204	0.683	0.3033	-0.1929	-0.455	-0.4919	-0.0114	0.4562	0.2312	0.2253	0.1195	0.11	0.4293	0.0285	0.3593	47.3507	-67.438	5.4667
42	4.5293	2.0695	-4.9617	2.9522	-3.286	7.7668	0.0148	0.0402	-0.0253	-0.2823	-0.0255	-0.3718	0.1406	0.0755	0.0037	0.1546	-0.07	0.0147	0.0862	0.0106	0.309	52.218	-67.0002	7.9725
43	2.9584	1.7626	-0.5086	2.6636	-1.7016	2.5278	0.1857	-0.2725	0.064	0.3651	-0.4005	-0.037	-0.0327	0.0992	0.1806	0.1574	-0.131	0.0026	0.1499	0.0062	0.209	50.6006	-56.943	11.2959
44	4.063	-0.1651	5.1166	9.4116	-1.0011	6.5751	0.118	-0.6347	0.0523	0.2836	-0.1545	0.7337	0.3951	-0.8074	0.0601	0.8636	-0.4567	0.1073	0.6407	-0.09	0.3319	41.9238	-60.7767	30.1175
45	0.7659	0.7319	-0.258	1.8519	-0.2052	0.2583	0.1172	-0.293	-0.1689	0.2184	-0.2506	-0.3137	-0.1279	0.2559	0.0352	0.2711	-0.2819	-0.1186	0.3991	0.2467	0.3222	57.1078	-62.3931	17.4499
46	7.638	-0.9192	-0.2008	8.6006	-0.1932	0.0108	-0.1226	-0.2719	0.3084	0.2333	-0.0229	-0.5641	-0.8716	0.8956	0.1397	0.95	-0.5384	-0.2427	0.9836	0.2749	0.5183	59.4843	-63.1828	34.1323
47	2.0732	0.7814	-0.5029	1.8817	-0.5538	0.9391	0.2698	-0.4679	-0.1971	0.4828	-0.3124	-0.0439	-0.0261	0.1084	0.0405	0.5403	-0.4112	-0.0919	0.5792	0.0955	0.2045	55.8028	-56.7778	24.4997
48	1.3792	-0.1952	-0.1086	5.6468	-1.87	0.9689	0.0202	0.0056	0.1578	-0.2	0.189	0.3764	-0.0291	-0.0776	-0.1491	0.9544	-0.5509	0.2559	0.8214	-0.2266	0.5024	44.3894	-50.9742	34.6979
49	0.4228	0.3286	0.1107	0.8921	-0.1471	0.6285	0.263	-0.4565	0.0681	0.5807	-0.3566	0.0902	-0.1441	0.075	-0.0208	0.5248	-0.484	-0.0196	0.4731	0.0218	0.2765	55.5747	-43.5812	20.6346
50	8.0972	-1.6557	0.4413	7.8592	0.6336	2.678	0.0891	-0.0603	0.5904	-0.0448	-0.2261	-0.2871	-0.1895	0.1586	0.1049	0.1488	-0.18	-0.0439	0.2281	0.0516	0.1704	57.7403	-44.6983	8.2664
51	8.4409	1.9845	-4.4148	8.381	-2.5194	2.5864	-0.2204	-0.2743	-0.425	0.7767	-0.2347	0.4237	0.276	0.0275	0.4551	0.3095	-0.0619	0.0277	0.2006	0.0592	0.2799	32.6521	-75.8582	-5.4625
52	5.2726	2.205	-3.9412	3.1385	-2.5023	3.2698	-0.0798	-0.1575	-0.2372	0.1876	0.085	0.1428	0.1058	0.0983	0.0046	0.091	-0.0554	0.0052	0.137	0.0108	0.2606	29.8838	-79.9136	-7.9748
53	4.08	1.2563	-1.845	1.6561	-0.3594	2.5857	-0.2563	0.4382	-0.0264	-0.0847	0.0538	0.0775	0.1119	-0.0331	0.1772	0.0339	-0.0732	0.0083	0.2481	-0.0122	0.2076	21.5957	-73.7863	-10.6044
54	7.0449	-2.1321	-1.2269	5.9685	3.7028	2.2983	-0.0408	0.7773	0.9218	-0.5677	0.3979	-0.3725	-0.269	0.0964	-0.3643	0.2281	-0.1392	0.0134	0.8859	0.1028	0.3249	29.116	-68.8351	-28.9993
55	2.2771	-0.3047	-0.4502	0.5403	-0.1438	0.5848	-0.2015	0.4035	-0.3619	-0.1225	0.0399	0.018	0.2032	-0.2158	0.0796	0.1313	-0.1692	0.1593	0.429	-0.2186	0.3203	23.3574	-82.044	-17.0916
56	9.341	1.6032	-2.774	5.5451	-0.9166	0.8607	0.0749	-0.0867	-0.1111	-0.907	-0.3075	0.52	0.2667	-0.6562	0.2236	0.6903	-0.1791	0.0037	1.216	-0.2458	0.3939	22.9458	-84.2527	-34.1409
57	3.4938	0.5581	-1.3669	1.5022	-0.4529	1.1173	-0.1653	0.7214	-0.1989	-0.2604	0.0958	-0.1202	0.0781	0.0203	0.0911	0.2551	-0.2398	0.0272	0.8389	-0.1086	0.1975	19.1684	-77.8374	-24.5523
58	1.7029	-0.246	-0.8206	0.0757	-0.0181	0.8481	-0.0887	0.8139	0.2296	-0.1748	-0.0481	-0.0659	-0.1555	0.1904	0.0389	0.3551	-0.2877	0.0097	1.1484	-0.0122	0.3127	16.4281	-71.3281	-31.6929
59	2.2895	0.0656	0.2008	0.5473	0.1447	1.2567	-0.2716	1.0439	0.2418	-0.311	0.1388	0.0853	-0.1025	-0.0261	0.0728	0.1173	-0.1664	-0.0037	0.7528	0.0818	0.2503	7.1365	-68.6715	-19.0656
60	6.0931	0.9165	-0.2529	7.6718	-0.1665	2.137	-0.1156	0.1602	-0.0088	0.1287	0.0574	0.6044	0.0452	-0.1414	0.0253	0.0837	-0.147	0.0479	0.3068	-0.0156	0.1839	7.769	-73.5395	-8.2934

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 1:6)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 7:74)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 75:80)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 81:123)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 124:137)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 138:157)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 158:183)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 184:192)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 193:246)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 247:275)
11	X-RAY DIFFRACTION	11	(CHAIN B AND RESID 1:6)
12	X-RAY DIFFRACTION	12	(CHAIN B AND RESID 7:29)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 30:74)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 75:84)
15	X-RAY DIFFRACTION	15	(CHAIN B AND RESID 85:123)
16	X-RAY DIFFRACTION	16	(CHAIN B AND RESID 124:137)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 138:162)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 163:180)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 181:246)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 247:275)
21	X-RAY DIFFRACTION	21	(CHAIN C AND RESID 1:7)
22	X-RAY DIFFRACTION	22	(CHAIN C AND RESID 8:29)
23	X-RAY DIFFRACTION	23	(CHAIN C AND RESID 30:74)
24	X-RAY DIFFRACTION	24	(CHAIN C AND RESID 75:81)
25	X-RAY DIFFRACTION	25	(CHAIN C AND RESID 82:130)
26	X-RAY DIFFRACTION	26	(CHAIN C AND RESID 131:138)
27	X-RAY DIFFRACTION	27	(CHAIN C AND RESID 139:171)
28	X-RAY DIFFRACTION	28	(CHAIN C AND RESID 172:183)
29	X-RAY DIFFRACTION	29	(CHAIN C AND RESID 184:246)
30	X-RAY DIFFRACTION	30	(CHAIN C AND RESID 247:275)
31	X-RAY DIFFRACTION	31	(CHAIN D AND RESID 1:6)
32	X-RAY DIFFRACTION	32	(CHAIN D AND RESID 7:74)
33	X-RAY DIFFRACTION	33	(CHAIN D AND RESID 75:81)
34	X-RAY DIFFRACTION	34	(CHAIN D AND RESID 82:137)
35	X-RAY DIFFRACTION	35	(CHAIN D AND RESID 138:162)
36	X-RAY DIFFRACTION	36	(CHAIN D AND RESID 163:173)
37	X-RAY DIFFRACTION	37	(CHAIN D AND RESID 174:183)
38	X-RAY DIFFRACTION	38	(CHAIN D AND RESID 184:192)
39	X-RAY DIFFRACTION	39	(CHAIN D AND RESID 193:246)
40	X-RAY DIFFRACTION	40	(CHAIN D AND RESID 247:275)
41	X-RAY DIFFRACTION	41	(CHAIN E AND RESID 1:6)
42	X-RAY DIFFRACTION	42	(CHAIN E AND RESID 7:29)
43	X-RAY DIFFRACTION	43	(CHAIN E AND RESID 30:74)
44	X-RAY DIFFRACTION	44	(CHAIN E AND RESID 75:84)
45	X-RAY DIFFRACTION	45	(CHAIN E AND RESID 85:130)
46	X-RAY DIFFRACTION	46	(CHAIN E AND RESID 131:138)
47	X-RAY DIFFRACTION	47	(CHAIN E AND RESID 139:162)
48	X-RAY DIFFRACTION	48	(CHAIN E AND RESID 163:181)
49	X-RAY DIFFRACTION	49	(CHAIN E AND RESID 182:246)
50	X-RAY DIFFRACTION	50	(CHAIN E AND RESID 247:275)
51	X-RAY DIFFRACTION	51	(CHAIN F AND RESID 1:6)
52	X-RAY DIFFRACTION	52	(CHAIN F AND RESID 7:29)
53	X-RAY DIFFRACTION	53	(CHAIN F AND RESID 30:72)
54	X-RAY DIFFRACTION	54	(CHAIN F AND RESID 73:86)
55	X-RAY DIFFRACTION	55	(CHAIN F AND RESID 87:130)
56	X-RAY DIFFRACTION	56	(CHAIN F AND RESID 131:138)
57	X-RAY DIFFRACTION	57	(CHAIN F AND RESID 139:162)
58	X-RAY DIFFRACTION	58	(CHAIN F AND RESID 163:194)
59	X-RAY DIFFRACTION	59	(CHAIN F AND RESID 195:246)
60	X-RAY DIFFRACTION	60	(CHAIN F AND RESID 247:275)

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