PDB-3znu: Crystal structure of ClcF in crystal form 2

ID or keywords:

Entry

Database: PDB / ID: 3znu

Title

Crystal structure of ClcF in crystal form 2

Components

5-CHLOROMUCONOLACTONE DEHALOGENASE

Keywords

LYASE / FERREDOXIN FOLD / ISOMERASE / 3-CHLOROCATECHOL PATHWAY

Function / homology

Function and homology information

muconolactone Delta-isomerase / muconolactone delta-isomerase activity / beta-ketoadipate pathway
Similarity search - Function

Biological species

RHODOCOCCUS OPACUS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Roth, C. / Groening, J.A.D. / Kaschabek, S.R. / Schloemann, M. / Straeter, N.

Citation

Journal: Mol.Microbiol. / Year: 2013
Title: Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp.
Authors: Roth, C. / Janosch, A.D. / Kaschabek, S.R. / Schloemann, M. / Straeter, N.

History

Deposition	Feb 18, 2013	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 27, 2013	Provider: repository / Type: Initial release
Revision 1.1	Mar 13, 2013	Group: Database references
Revision 1.2	Mar 20, 2013	Group: Atomic model / Other
Revision 1.3	Apr 24, 2013	Group: Database references
Revision 1.4	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 / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr2_auth_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zn/3znu ftp://data.pdbj.org/pub/pdb/validation_reports/zn/3znu	HTTPS FTP

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Related structure data

Related structure data	3znjC 3zo7C 1mliS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3znj-3 3znj-4 3znj-1 3znj-2 3zo7-d 4fpi-2 4fpi-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: 5-CHLOROMUCONOLACTONE DEHALOGENASE

B: 5-CHLOROMUCONOLACTONE DEHALOGENASE

C: 5-CHLOROMUCONOLACTONE DEHALOGENASE

D: 5-CHLOROMUCONOLACTONE DEHALOGENASE

E: 5-CHLOROMUCONOLACTONE DEHALOGENASE

F: 5-CHLOROMUCONOLACTONE DEHALOGENASE

G: 5-CHLOROMUCONOLACTONE DEHALOGENASE

H: 5-CHLOROMUCONOLACTONE DEHALOGENASE

I: 5-CHLOROMUCONOLACTONE DEHALOGENASE

J: 5-CHLOROMUCONOLACTONE DEHALOGENASE

hetero molecules

114 kDa, 10 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)	78.242, 103.574, 141.667
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.3345, -0.7571, 0.5611), (-0.7667, -0.1276, -0.6292), (0.548, -0.6407, -0.5378)	106.372, 113.0463, 27.7887
2	given	(0.3391, -0.8358, 0.4319), (0.7762, 0.508, 0.3735), (-0.5315, 0.2085, 0.821)	74.6933, -23.5081, 22.275
3	given	(0.7985, -0.4065, 0.4439), (-0.422, -0.904, -0.0687), (0.4292, -0.1324, -0.8934)	26.1185, 126.5242, 12.6494
4	given	(-0.7823, -0.5849, 0.2143), (0.4403, -0.2759, 0.8544), (-0.4406, 0.7627, 0.4734)	128.5369, 29.5503, -7.2284
5	given	(-0.8064, 0.4106, -0.4255), (-0.5508, -0.2599, 0.7932), (0.2151, 0.874, 0.4357)	86.5582, 86.1912, -50.1856
6	given	(-0.9995, -0.0002, 0.0328), (-0.0301, 0.4041, -0.9142), (-0.013, -0.9147, -0.4039)	112.5561, 48.1789, 71.9268
7	given	(0.8008, 0.5546, -0.2261), (0.5618, -0.8264, -0.0373), (-0.2075, -0.0972, -0.9734)	-15.4082, 66.3264, 47.6422
8	given	(-0.309, 0.8298, -0.4648), (0.814, -0.0221, -0.5805), (-0.4919, -0.5577, -0.6686)	36.4707, 17.4114, 84.3413
9	given	(0.2796, 0.7502, -0.5992), (-0.8274, 0.5049, 0.246), (0.4871, 0.4269, 0.7619)	9.2705, 68.8556, -46.1205

#1: Protein	5-CHLOROMUCONOLACTONE DEHALOGENASE / CLCF Mass: 11210.717 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) RHODOCOCCUS OPACUS (bacteria) / Strain: 1CP / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q8G9L0
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1234 / 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: 2.75 Å³/Da / Density % sol: 55.25 % / Description: NONE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.91841
Detector	Type: MARRESEARCH / Detector: CCD / Details: MIRRORS
Radiation	Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.91841 Å / Relative weight: 1
Reflection	Resolution: 1.65→19.8 Å / Num. obs: 138381 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 5.7 % / B_iso Wilson estimate: 18.81 Å² / R_merge(I) obs: 0.05 / Net I/σ(I): 19.3
Reflection shell	Resolution: 1.65→1.75 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.51 / Mean I/σ(I) obs: 2.64 / % possible all: 98.6

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1MLI

1mli

Resolution: 1.65→19.828 Å / SU ML: 0.38 / σ(F): 1.99 / Phase error: 17.14 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1909	4155	3 %
R_work	0.1573	-	-
obs	0.1584	138378	99.88 %

Solvent computation

Shrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 41.062 Å² / k_sol: 0.363 e/Å³

Displacement parameters

B_iso mean: 24 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.0965 Å²	0 Å²	0 Å²
2-	-	1.1167 Å²	0 Å²
3-	-	-	-2.2132 Å²

Refinement step

Cycle: LAST / Resolution: 1.65→19.828 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7858	0	101	1234	9193

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	8203
X-RAY DIFFRACTION	f_angle_d	1.416	11115
X-RAY DIFFRACTION	f_dihedral_angle_d	13.064	3116
X-RAY DIFFRACTION	f_chiral_restr	0.084	1161
X-RAY DIFFRACTION	f_plane_restr	0.007	1427

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 (%)
1.65-1.6687	0.2352	69	0.2396	4474	X-RAY DIFFRACTION	99
1.6687-1.6884	0.279	208	0.2335	4311	X-RAY DIFFRACTION	100
1.6884-1.7089	0	0	0.2245	4574	X-RAY DIFFRACTION	100
1.7089-1.7306	0.2642	277	0.2115	4321	X-RAY DIFFRACTION	100
1.7306-1.7533	0	0	0.2058	4543	X-RAY DIFFRACTION	100
1.7533-1.7773	0.2411	277	0.1941	4315	X-RAY DIFFRACTION	100
1.7773-1.8027	0	0	0.1865	4542	X-RAY DIFFRACTION	100
1.8027-1.8296	0.2086	277	0.1783	4310	X-RAY DIFFRACTION	100
1.8296-1.8582	0	0	0.1712	4581	X-RAY DIFFRACTION	100
1.8582-1.8886	0.218	277	0.1689	4300	X-RAY DIFFRACTION	100
1.8886-1.9211	0	0	0.1533	4571	X-RAY DIFFRACTION	100
1.9211-1.956	0.2038	277	0.154	4323	X-RAY DIFFRACTION	100
1.956-1.9936	0	0	0.1536	4602	X-RAY DIFFRACTION	100
1.9936-2.0343	0.1894	277	0.1467	4260	X-RAY DIFFRACTION	100
2.0343-2.0785	0	0	0.1452	4598	X-RAY DIFFRACTION	100
2.0785-2.1268	0.1902	277	0.145	4333	X-RAY DIFFRACTION	100
2.1268-2.1799	0	0	0.1442	4599	X-RAY DIFFRACTION	100
2.1799-2.2388	0.1913	277	0.141	4333	X-RAY DIFFRACTION	100
2.2388-2.3045	0	0	0.1485	4622	X-RAY DIFFRACTION	100
2.3045-2.3788	0.18	277	0.1441	4305	X-RAY DIFFRACTION	100
2.3788-2.4637	0	0	0.1397	4616	X-RAY DIFFRACTION	100
2.4637-2.5621	0.1793	277	0.1389	4331	X-RAY DIFFRACTION	100
2.5621-2.6785	0	0	0.1481	4624	X-RAY DIFFRACTION	100
2.6785-2.8193	0.1833	277	0.154	4375	X-RAY DIFFRACTION	100
2.8193-2.9954	0	0	0.1562	4645	X-RAY DIFFRACTION	100
2.9954-3.2257	0.1891	277	0.1614	4371	X-RAY DIFFRACTION	100
3.2257-3.5487	0	0	0.1501	4679	X-RAY DIFFRACTION	100
3.5487-4.0584	0.1822	277	0.1474	4410	X-RAY DIFFRACTION	100
4.0584-5.0987	0	0	0.1294	4735	X-RAY DIFFRACTION	100
5.0987-19.8292	0.1761	277	0.1974	4620	X-RAY DIFFRACTION	99

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.0339	-0.0241	-0.0258	0.0944	0.058	0.0347	0.0289	-0.0296	0.0084	-0.0108	0.05	-0.0743	-0.1422	-0.0274	-0.0001	0.1179	-0.0061	0.003	0.1028	0.0152	0.1281	38.4148	65.1842	12.9537
2	0.0105	0.0095	-0.012	0.0084	-0.0089	0.0142	-0.1339	-0.0807	-0.041	0.1546	0.0867	-0.1273	-0.0064	0.1866	0	0.187	0.0274	-0.0241	0.2404	-0.0485	0.1476	42.4297	68.0587	35.567
3	0.0478	0.0414	-0.0474	0.1111	-0.0199	0.0595	-0.0104	-0.03	0.1778	0.164	-0.032	0.1092	-0.1056	-0.1083	0.0322	0.1462	0.0176	0.0403	0.1404	-0.0241	0.1445	30.0942	72.3387	27.5788
4	0.0187	0.0068	-0.0208	0.0187	-0.01	0.0181	0.0509	0.1476	-0.0977	-0.0733	-0.0339	0.1778	0.0378	-0.0756	-0.0001	0.0865	0.014	-0.0002	0.1268	0.0185	0.113	29.0647	66.6866	14.0867
5	0.0401	0.0037	-0.0315	0.12	0.0732	0.0699	0.0327	0.0123	0.1016	0.1061	-0.0359	0.0525	0.0326	0.0222	-0.0001	0.112	-0.0091	0.0064	0.1096	0.0129	0.1279	35.2449	64.2158	15.8775
6	0.0793	0.0007	-0.0487	0.0448	-0.0156	0.0317	0.0292	0.0207	0.0837	0.1156	-0.0225	0.0274	-0.2398	-0.0573	-0.0004	0.1217	0.0063	0.0327	0.1216	-0.0083	0.1556	39.0419	75.5416	15.4983
7	0.0274	0.1067	-0.0147	0.2306	-0.003	0.131	-0.0168	-0.0329	0.0697	0.0011	0.0607	0.0755	-0.0147	-0.1467	0.0508	0.1042	-0.026	-0.0194	0.1349	0.0056	0.1395	36.6394	63.2767	8.4394
8	0.0014	0.0045	-0.0034	0.0566	-0.0291	0.3261	0.0618	-0.0129	-0.1102	-0.1014	-0.0857	0.1148	0.1626	-0.1518	-0.0029	0.0884	0.0193	0.0043	0.1104	0.0009	0.1679	51.4274	67.1123	-0.1376
9	0.1894	-0.0409	-0.1338	0.2829	0.4117	0.6271	-0.0292	0.1207	-0.2278	-0.1585	0.0114	-0.1237	0.0875	0.1243	-0.0387	0.4159	0.0605	0.0577	0.1296	-0.0386	0.2336	60.2039	48.8818	-12.0658
10	0.1031	0.0502	0.0363	0.0594	-0.0256	0.1781	0.0582	0.2421	-0.0785	-0.2089	-0.1279	-0.0511	0.1509	0.0006	0	0.1497	0.0103	0.0175	0.1875	-0.0048	0.1459	56.0405	63.3775	-17.0478
11	0.0302	0.0138	-0.041	0.0133	-0.0152	0.0465	-0.0857	-0.0338	0.1108	0.1354	0.0468	0.0461	-0.0992	-0.0145	-0.0001	0.0779	0.0162	-0.0097	0.0957	-0.0016	0.1378	54.9402	73.3524	-5.2603
12	0.0193	-0.0033	0.0206	0.0283	0.0144	0.0321	0.0839	0.1577	-0.0744	-0.1398	-0.0241	0.3812	-0.0646	-0.0397	0.0056	0.1104	0.0326	0.0206	0.1714	-0.0198	0.1953	64.7587	61.9169	-2.2257
13	0.0486	0.0602	-0.0928	0.062	-0.1078	0.1548	-0.0912	-0.1157	0.074	-0.0301	0.1072	-0.1189	0.1003	-0.027	0.0047	0.0595	0.0088	0.0016	0.0887	0.0123	0.1749	49.628	71.004	-3.155
14	0.0643	0.0649	-0.0119	0.0626	-0.0257	0.0701	-0.0421	0.2669	-0.0966	-0.0469	0.0461	0.0826	0.115	-0.1481	0.0003	0.0935	-0.009	-0.0022	0.1193	-0.0154	0.1299	44.5948	63.5056	-7.6407
15	0.1283	0.0878	-0.0048	0.0976	0.1128	0.0926	0.003	-0.0225	0.0216	-0.0248	-0.0703	0.0064	-0.0019	-0.0299	-0.012	0.0983	0.0077	0.0166	0.0861	-0.0112	0.1561	50.445	71.7753	3.0028
16	0.1742	-0.0919	0.0838	0.2672	0.0761	0.0958	0.0786	-0.2303	0.0217	0.2729	0.0633	0.0457	-0.043	0.0665	0.0254	0.1643	-0.0197	0.0561	0.1914	-0.0156	0.1439	57.7486	74.6496	19.1592
17	0.455	0.2014	0.1413	0.3117	0.3511	0.4372	-0.164	-0.3569	0.261	0.3072	0.185	0.0584	-0.3068	-0.0721	-0.1634	0.1952	0.0809	0.0278	0.2094	-0.0561	0.2307	57.1983	87.0807	20.5463
18	0.1023	-0.1025	0.079	0.1096	-0.0856	0.0502	-0.0421	-0.0187	0.0035	0.0006	0.0041	-0.0205	0.0151	0.0115	-0.0225	0.0683	-0.0144	0.0138	0.1128	-0.0063	0.1281	57.7441	78.2956	8.5264
19	0.0306	-0.0375	0.0281	0.0508	-0.0273	0.0362	-0.0306	-0.041	0.0919	0.0958	0.0667	-0.1361	-0.0218	0.0146	-0	0.1058	-0.0016	0.0001	0.1375	-0.0383	0.1336	68.3124	78.8222	16.1059
20	0.1635	-0.0874	0.0711	0.1041	0.0695	0.1194	0.03	0.0104	0.064	0.0222	0.0359	0.0868	0.0474	0.0064	0.003	0.0995	-0.0113	0.024	0.1446	0.0001	0.124	62.3286	72.7209	4.3399
21	0.0993	0.0377	0.0898	0.0482	0.0317	0.0711	-0.0363	0.1789	-0.0768	0.0392	0.0421	-0.0048	0.1504	-0.0961	0.0167	0.1425	-0.0447	0.0242	0.1502	-0.0194	0.1349	35.9294	50.4278	9.3372
22	0.0351	-0.0298	0.0172	0.0243	-0.0146	0.0103	0.0186	-0.0158	-0.0304	-0.1072	-0.1393	-0.0835	0.0407	0.206	-0.0546	0.3316	-0.0369	0.0347	0.3187	-0.1307	0.2126	47.4504	42.9163	-9.7172
23	0.1442	0.169	-0.0879	0.2434	-0.1249	0.0783	-0.1176	0.3652	0.0287	-0.244	0.0898	0.1589	0.2834	-0.2219	0.0282	0.2422	-0.0962	-0.0364	0.2336	-0.0244	0.1683	31.942	45.1906	-7.3052
24	0.0015	0.0034	0.015	0.0024	0.0044	0.0964	-0.1105	-0.0814	0.0985	-0.1677	-0.0003	0.0696	0.1758	-0.0611	-0.0784	0.1198	-0.0455	0.0024	0.1176	0.0071	0.1313	34.1005	55.2744	2.6746
25	0.1452	-0.1208	0.08	0.0926	-0.0687	0.0521	0.226	0.0672	0.0194	0.0952	-0.1296	0.1106	0.0816	0.0294	0.0066	0.1189	-0.0474	0.0146	0.1285	0.0088	0.1562	30.6907	49.8175	8.9897
26	0.0535	-0.0022	0.0137	0.0165	-0.0091	0.0083	-0.0451	0.1402	-0.1418	-0.1123	0.048	0.0505	0.2669	-0.0937	0.0219	0.2656	-0.0768	-0.0066	0.1529	-0.0208	0.1602	33.1776	40.4892	6.6525
27	0.0101	0.0335	0.06	0.0826	0.0672	0.1463	0.0411	0.0154	0.034	-0.1662	0.054	0.0487	-0.055	-0.0907	0.0009	0.1463	-0.0126	0.0105	0.1613	-0.0076	0.1352	33.1956	53.2926	12.7882
28	0.1094	0.1285	-0.0642	0.1593	-0.0984	0.0755	0.0588	-0.3526	0.1841	0.2892	0.017	-0.0083	-0.0415	-0.061	0.0133	0.1687	0.0376	0.0013	0.2661	-0.067	0.1334	72.1258	64.4862	26.8927
29	0.6994	-0.1944	-0.1003	0.3464	-0.2847	0.3668	-0.0984	-0.3501	0.3567	0.2847	-0.0958	-0.0328	-0.2944	0.0562	-1.1607	0.1556	-0.1963	-0.229	0.3596	-0.1955	0.1093	81.2016	71.726	31.818
30	0.0207	0.0337	-0.0251	0.3008	-0.1268	0.0648	-0.0761	-0.0576	-0.0559	0.2141	0.057	-0.0907	-0.1292	0.2446	-0.006	0.1174	-0.0057	-0.0348	0.2191	-0.0068	0.1632	78.9403	66.4278	18.9684
31	0.0824	0.0847	-0.0315	0.0972	-0.0328	0.0516	0.0524	-0.1449	-0.0327	0.1449	-0.0277	-0.0927	0.0037	0.2345	0.0011	0.1459	0.0078	-0.0327	0.245	-0.0044	0.1527	81.0918	57.6496	27.1831
32	0.0063	-0.0345	0.0273	0.0596	-0.008	0.1105	0.0091	-0.1566	-0.082	-0.0261	-0.0599	-0.0708	-0.2109	0.2564	-0	0.1512	0.0195	0.0109	0.1752	-0.012	0.1483	79.8533	56.3015	16.5987
33	0.1131	-0.0545	0.0422	0.054	-0.1061	0.2415	-0.064	-0.0935	0.103	0.3232	-0.0004	0.0185	0.0072	-0.1925	0	0.2611	0.0317	-0.0124	0.205	-0.0082	0.1684	63.9844	49.7414	35.904
34	0.1279	0.1328	-0.1321	0.2695	-0.1232	0.1591	-0.026	-0.3764	0.1144	0.2396	-0.0914	-0.1804	0.0336	-0.0208	-0.0594	0.2577	-0.0216	-0.0531	0.3393	-0.0197	0.1662	69.4569	47.7534	46.8459
35	0.0711	0.0138	-0.0367	0.0204	-0.029	0.0338	-0.0059	-0.0892	0.0428	0.0327	0.0703	0.1173	0.0144	0.0731	0	0.1756	0.0189	-0.0085	0.2104	0.0402	0.1454	71.7765	42.3864	33.7779
36	0.2047	-0.0326	0.0719	0.0802	-0.0803	0.0722	0.0135	-0.3505	0.0373	0.1384	-0.0197	0.0017	0.0321	-0.1444	0.0006	0.1774	0.0029	0.0094	0.1975	0.0209	0.1006	61.1425	39.2454	38.2143
37	0.0536	0.0391	-0.0232	0.0552	0.0523	0.0854	-0.1529	-0.1831	-0.0104	0.2117	0.0818	-0.1953	0.2019	0.1927	-0.0002	0.2485	0.0338	0.0284	0.1801	0.0055	0.1752	65.406	36.6362	28.6031
38	0.0418	0.0015	-0.0226	0.0089	0.0217	0.0546	-0.0466	-0.0025	0.011	-0.1591	0.0812	-0.1304	-0.0065	-0.0453	0	0.0859	-0.0102	0.0209	0.061	-0.0131	0.0914	74.3677	60.7327	5.8292
39	0.2207	-0.244	0.0967	0.2663	-0.1016	0.0655	0.0971	0.0658	0.0315	-0.1145	-0.1623	-0.1475	0.2198	0.0049	-0.0874	0.2225	0.0158	0.0631	0.1145	-0.0356	0.136	79.5723	49.1165	-6.6995
40	0.0064	0.0107	-0.0131	0.0279	-0.0441	0.0575	-0.0184	-0.076	0.0024	-0.0232	0.0277	0.0197	0.0787	0.073	0	0.1214	-0.0039	0.016	0.0996	0.0124	0.1622	80.7778	55.3046	6.4202
41	0.1479	-0.0545	-0.0286	0.0926	-0.0277	0.0704	0.0846	0.095	0.0614	-0.0889	-0.0968	-0.0861	0.0386	-0.0108	0.0021	0.1134	0.0178	0.0145	0.1169	-0.0024	0.1488	75.3542	63.0844	-1.2832
42	0.017	-0.0243	-0.0239	0.2905	-0.1229	0.2574	-0.0299	0.004	0.0158	-0.0144	-0.0681	-0.1764	0.0192	0.1499	-0.1438	0.1021	-0.0324	-0.0204	0.1438	-0.0158	0.1619	76.1927	64.2192	9.2971
43	0.2063	0.0742	0.0384	0.1043	0.056	0.0206	-0.0296	0.1068	0.0579	-0.1818	0.0251	-0.0644	0.095	-0.0251	-0.0274	0.2724	-0.0037	0.0346	0.1274	0.0173	0.1165	49.7311	33.1032	11.5375
44	0.6689	0.117	-0.3698	0.0733	-0.2157	0.6966	-0.0558	0.2013	-0.0045	-0.0087	0.0079	0.0996	0.25	-0.225	0.0111	0.2505	-0.0205	-0.0148	0.1231	-0.0208	0.1342	44.3916	21.9233	9.7439
45	0.0039	0.0118	-0.0096	0.0568	-0.0452	0.0186	-0.0334	0.0244	-0.0673	0.0013	0.0505	0.1503	0.1051	-0.1149	-0.0005	0.2119	-0.0036	-0.0012	0.0915	0.0104	0.1103	41.8081	32.62	18.5131
46	0.1659	-0.014	0.037	0.032	-0.0505	0.0679	0.0592	0.0281	-0.0552	0.0003	-0.0381	0.0037	0.0047	0.0458	0.0008	0.2281	0.0017	0.018	0.1346	0.0131	0.1299	52.8735	29.5596	19.4714
47	0.0203	0.0108	-0.0035	0.0111	0.0028	0.0025	-0.1546	-0.1729	-0.2019	0.1042	0.1646	0.0978	0.03	-0.0377	0.0023	0.2311	0.0213	0.0661	0.2555	0.0652	0.1871	43.0782	37.5676	39.2321
48	0.1646	-0.0759	-0.1225	0.039	0.058	0.0869	0.0519	0.2963	-0.1604	-0.1585	-0.0575	0.0145	0.1864	0.1383	-0.0003	0.2269	0.0333	-0.0184	0.2563	-0.0547	0.1773	69.0828	36.2776	10.9682
49	0.2045	0.0305	-0.0916	0.1222	-0.0431	0.0483	-0.1114	0.1838	-0.4351	-0.1544	0.0401	0.0896	0.2488	0.1335	-0.035	0.2743	0.0652	0.0318	0.1966	-0.0421	0.2518	75.5232	25.4969	9.3946
50	0.0597	0.0469	-0.0562	0.0347	-0.0457	0.0461	-0.2307	0.0968	-0.0754	-0.0638	0.0998	-0.028	0.148	0.0096	-0.0016	0.2093	0.0251	0.0234	0.1747	0.0281	0.1763	70.564	32.4785	20.7398
51	0.0673	-0.0156	0.0345	0.1313	-0.0335	0.0356	0.0085	-0.0444	-0.2468	-0.1825	0.0404	-0.2173	0.1441	0.0696	0.0007	0.1652	0.0356	0.0163	0.1728	0.017	0.183	79.3756	38.7116	14.7396
52	0.0424	0.0239	-0.032	0.0702	0.0391	0.0485	-0.0878	-0.0894	-0.0139	-0.0677	-0.0919	0.0275	-0.0021	0.0477	-0	0.1707	0.0175	-0.0139	0.2213	-0.0044	0.1545	74.0217	42.3686	22.4076
53	0.1894	-0.1716	-0.0668	0.216	-0.0468	0.142	-0.0761	-0.2046	0.3039	-0.0005	-0.0537	0.0477	-0.1913	0.03	-0.0014	0.185	-0.0441	-0.0008	0.2148	-0.0606	0.1948	44.1946	51.4271	33.4232
54	0.7063	-0.1358	0.244	0.0295	-0.0306	0.1627	-0.1487	-0.5686	0.1555	0.2602	-0.0046	0.0698	-0.0289	-0.1017	-0.0752	0.2313	0.005	0.0272	0.287	-0.0181	0.1166	38.1341	48.6829	44.193
55	0.0843	-0.0458	-0.0069	0.0404	-0.0292	0.0247	-0.3075	-0.1167	-0.0035	0.0758	0.1598	0.1161	0.0135	-0.0156	-0.0043	0.1762	-0.0081	0.0191	0.1388	0.0052	0.1439	43.0216	40.9138	33.3794
56	0.0228	-0.0926	0.0826	0.3103	-0.3655	0.4207	-0.0025	-0.0528	-0.0952	0.0725	0.0438	0.0466	0.0384	-0.0186	0.0099	0.1568	-0.0265	0.0196	0.1134	-0.0104	0.1471	36.3108	45.9877	27.0548

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 1:9)
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 10:16)
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 17:36)
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 37:45)
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESSEQ 46:60)
6	X-RAY DIFFRACTION	6	CHAIN A AND (RESSEQ 61:73)
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESSEQ 74:94)
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESSEQ 1:9)
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESSEQ 10:16)
10	X-RAY DIFFRACTION	10	CHAIN B AND (RESSEQ 17:37)
11	X-RAY DIFFRACTION	11	CHAIN B AND (RESSEQ 38:45)
12	X-RAY DIFFRACTION	12	CHAIN B AND (RESSEQ 46:50)
13	X-RAY DIFFRACTION	13	CHAIN B AND (RESSEQ 51:60)
14	X-RAY DIFFRACTION	14	CHAIN B AND (RESSEQ 61:73)
15	X-RAY DIFFRACTION	15	CHAIN B AND (RESSEQ 74:94)
16	X-RAY DIFFRACTION	16	CHAIN C AND (RESSEQ 1:16)
17	X-RAY DIFFRACTION	17	CHAIN C AND (RESSEQ 17:37)
18	X-RAY DIFFRACTION	18	CHAIN C AND (RESSEQ 38:60)
19	X-RAY DIFFRACTION	19	CHAIN C AND (RESSEQ 61:73)
20	X-RAY DIFFRACTION	20	CHAIN C AND (RESSEQ 74:94)
21	X-RAY DIFFRACTION	21	CHAIN D AND (RESSEQ 1:9)
22	X-RAY DIFFRACTION	22	CHAIN D AND (RESSEQ 10:16)
23	X-RAY DIFFRACTION	23	CHAIN D AND (RESSEQ 17:37)
24	X-RAY DIFFRACTION	24	CHAIN D AND (RESSEQ 38:50)
25	X-RAY DIFFRACTION	25	CHAIN D AND (RESSEQ 51:60)
26	X-RAY DIFFRACTION	26	CHAIN D AND (RESSEQ 61:73)
27	X-RAY DIFFRACTION	27	CHAIN D AND (RESSEQ 74:94)
28	X-RAY DIFFRACTION	28	CHAIN E AND (RESSEQ 1:16)
29	X-RAY DIFFRACTION	29	CHAIN E AND (RESSEQ 17:37)
30	X-RAY DIFFRACTION	30	CHAIN E AND (RESSEQ 38:50)
31	X-RAY DIFFRACTION	31	CHAIN E AND (RESSEQ 51:73)
32	X-RAY DIFFRACTION	32	CHAIN E AND (RESSEQ 74:94)
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESSEQ 1:16)
34	X-RAY DIFFRACTION	34	CHAIN F AND (RESSEQ 17:37)
35	X-RAY DIFFRACTION	35	CHAIN F AND (RESSEQ 38:50)
36	X-RAY DIFFRACTION	36	CHAIN F AND (RESSEQ 51:73)
37	X-RAY DIFFRACTION	37	CHAIN F AND (RESSEQ 74:94)
38	X-RAY DIFFRACTION	38	CHAIN G AND (RESSEQ 1:9)
39	X-RAY DIFFRACTION	39	CHAIN G AND (RESSEQ 10:37)
40	X-RAY DIFFRACTION	40	CHAIN G AND (RESSEQ 38:50)
41	X-RAY DIFFRACTION	41	CHAIN G AND (RESSEQ 51:73)
42	X-RAY DIFFRACTION	42	CHAIN G AND (RESSEQ 74:94)
43	X-RAY DIFFRACTION	43	CHAIN H AND (RESSEQ 1:16)
44	X-RAY DIFFRACTION	44	CHAIN H AND (RESSEQ 17:37)
45	X-RAY DIFFRACTION	45	CHAIN H AND (RESSEQ 38:50)
46	X-RAY DIFFRACTION	46	CHAIN H AND (RESSEQ 51:84)
47	X-RAY DIFFRACTION	47	CHAIN H AND (RESSEQ 85:92)
48	X-RAY DIFFRACTION	48	CHAIN I AND (RESSEQ 1:16)
49	X-RAY DIFFRACTION	49	CHAIN I AND (RESSEQ 17:37)
50	X-RAY DIFFRACTION	50	CHAIN I AND (RESSEQ 38:50)
51	X-RAY DIFFRACTION	51	CHAIN I AND (RESSEQ 51:73)
52	X-RAY DIFFRACTION	52	CHAIN I AND (RESSEQ 74:91)
53	X-RAY DIFFRACTION	53	CHAIN J AND (RESSEQ 1:16)
54	X-RAY DIFFRACTION	54	CHAIN J AND (RESSEQ 17:37)
55	X-RAY DIFFRACTION	55	CHAIN J AND (RESSEQ 38:50)
56	X-RAY DIFFRACTION	56	CHAIN J AND (RESSEQ 51:91)

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