PDB-4d79: Crystal structure of E. coli tRNA N6-threonylcarbamoyladenosine d...

ID or keywords:

Entry

Database: PDB / ID: 4d79

Title

Crystal structure of E. coli tRNA N6-threonylcarbamoyladenosine dehydratase, TcdA, in complex with ATP at 1.768 Angstroem resolution

Components

TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

Keywords

LIGASE / L-CYSTEINE DESULFURASE / TRANSPERSULFURATION / SULFUR TRAFFICKING

Function / homology

Function and homology information

Ligases; Forming carbon-oxygen bonds / tRNA threonylcarbamoyladenosine dehydratase / cyclic threonylcarbamoyladenosine biosynthetic process / ubiquitin-like modifier activating enzyme activity / sodium ion binding / potassium ion binding / protein homodimerization activity / ATP binding / membrane
Similarity search - Function

Biological species

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.768 Å

Authors

Lopez-Estepa, M. / Arda, A. / Savko, M. / Round, A. / Shepard, W. / Bruix, M. / Coll, M. / Fernandez, F.J. / Jimenez-Barbero, J. / Vega, M.C.

Citation

Journal: Plos One / Year: 2015
Title: The Crystal Structure and Small-Angle X-Ray Analysis of Csdl/Tcda Reveal a New tRNA Binding Motif in the Moeb/E1 Superfamily.
Authors: Lopez-Estepa, M. / Arda, A. / Savko, M. / Round, A. / Shepard, W.E. / Bruix, M. / Coll, M. / Fernandez, F.J. / Jimenez-Barbero, J. / Vega, M.C.

History

Deposition	Nov 21, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 6, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jan 25, 2017	Group: Data collection
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 / 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_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _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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Validation report

Summary document	4d79_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	4d79_full_validation.pdf.gz	1.6 MB	Display
Data in XML	4d79_validation.xml.gz	22.4 KB	Display
Data in CIF	4d79_validation.cif.gz	34.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d7/4d79 ftp://data.pdbj.org/pub/pdb/validation_reports/d7/4d79	HTTPS FTP

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Related structure data

Related structure data	4d7aC 1jwaS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4rdh-1 4rdi-1 4d7a-1 4rdh-2 4d7a-2 4rdi-2 4yed-1 6eo5-2 4ec3-d 3fw9-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
Related items in Molecule of the Month	#203 - Nov 2016 Aminopeptidase 1 and Autophagy similarity (3) #60 - Dec 2004 Ubiquitin similarity (3)

Deposited unit

A: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

B: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

C: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

D: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

hetero molecules

122 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

B: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

hetero molecules

defined by author&software
60.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

D: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

hetero molecules

defined by author&software
60.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	65.690, 97.160, 83.190
Angle α, β, γ (deg.)	90.00, 111.61, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(-1, 0.002, -0.0073), (-0.0056, -0.8416, 0.5401), (-0.0051, 0.5402, 0.8415)	-14.4379, 78.4705, -23.0103
2	given	(0.7664, 0.6198, 0.1686), (-0.5323, 0.7597, -0.3735), (-0.3596, 0.1965, 0.9122)	-44.3043, 30.8541, -49.7365
3	given	(-0.7519, -0.626, -0.2069), (0.2284, -0.5417, 0.8089), (-0.6184, 0.561, 0.5503)	32.9705, 25.5924, -46.676

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Protein , 1 types, 4 molecules ABCD

#1: Protein	TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE / T(6)A37 DEHYDRATASE / SULFUR ACCEPTOR PROTEIN Mass: 29667.164 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: K-12 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q46927, Ligases; Forming carbon-oxygen bonds

#1: Protein

TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE / T(6)A37 DEHYDRATASE / SULFUR ACCEPTOR PROTEIN

Mass: 29667.164 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

ESCHERICHIA COLI (E. coli) / Strain: K-12 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q46927, Ligases; Forming carbon-oxygen bonds

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Non-polymers , 5 types, 528 molecules

#2: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: K
#3: Chemical	ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE Mass: 507.181 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Comment: ATP, energy-carrying molecule*YM
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 511 / 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: 2.31 Å³/Da / Density % sol: 46.86 % / Description: NONE

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ALBA

/ Beamline: XALOC / Wavelength: 0.97948, 1.99976

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.97948	1
2	1.99976	1

Reflection

Resolution: 1.77→77.23 Å / Num. obs: 89893 / % possible obs: 96.1 % / Observed criterion σ(I): -3 / Redundancy: 3.5 % / B_iso Wilson estimate: 23.52 Å² / R_merge(I) obs: 0.08 / Net I/σ(I): 19

Reflection shell

Resolution: 1.77→1.77 Å / Redundancy: 1.6 % / R_merge(I) obs: 0.58 / Mean I/σ(I) obs: 3.8 / % possible all: 38.8

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1JWA

1jwa

Resolution: 1.768→41.128 Å / SU ML: 0.21 / σ(F): 1.89 / Phase error: 19.31 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1833	4502	5 %
R_work	0.1416	-	-
obs	0.1437	89863	95.95 %

Solvent computation

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

Displacement parameters

B_iso mean: 34.54 Å²

Refinement step

Cycle: LAST / Resolution: 1.768→41.128 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7406	0	172	511	8089

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.018	7794
X-RAY DIFFRACTION	f_angle_d	1.12	10559
X-RAY DIFFRACTION	f_dihedral_angle_d	13.434	2823
X-RAY DIFFRACTION	f_chiral_restr	0.053	1231
X-RAY DIFFRACTION	f_plane_restr	0.007	1339

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 (%)
1.7683-1.7884	0.2705	64	0.2687	1195	X-RAY DIFFRACTION	41
1.7884-1.8095	0.3371	91	0.2858	1724	X-RAY DIFFRACTION	58
1.8095-1.8315	0.3399	134	0.2948	2700	X-RAY DIFFRACTION	92
1.8315-1.8547	0.3592	145	0.2791	2849	X-RAY DIFFRACTION	95
1.8547-1.8791	0.2995	165	0.2581	2893	X-RAY DIFFRACTION	98
1.8791-1.9049	0.2825	163	0.2272	2898	X-RAY DIFFRACTION	100
1.9049-1.9321	0.2659	139	0.199	3012	X-RAY DIFFRACTION	100
1.9321-1.9609	0.2063	152	0.1762	2928	X-RAY DIFFRACTION	100
1.9609-1.9916	0.2049	162	0.1536	2933	X-RAY DIFFRACTION	100
1.9916-2.0242	0.2164	162	0.15	2957	X-RAY DIFFRACTION	100
2.0242-2.0591	0.2121	166	0.1468	2921	X-RAY DIFFRACTION	100
2.0591-2.0966	0.1871	147	0.1408	2960	X-RAY DIFFRACTION	100
2.0966-2.1369	0.1916	153	0.1385	2950	X-RAY DIFFRACTION	100
2.1369-2.1805	0.1984	159	0.1399	2985	X-RAY DIFFRACTION	100
2.1805-2.2279	0.1778	137	0.1381	2962	X-RAY DIFFRACTION	100
2.2279-2.2797	0.202	152	0.1371	2935	X-RAY DIFFRACTION	100
2.2797-2.3367	0.1681	149	0.1211	2991	X-RAY DIFFRACTION	100
2.3367-2.3999	0.163	146	0.124	2957	X-RAY DIFFRACTION	100
2.3999-2.4705	0.172	167	0.1315	2917	X-RAY DIFFRACTION	100
2.4705-2.5503	0.1827	161	0.1361	2962	X-RAY DIFFRACTION	100
2.5503-2.6414	0.179	159	0.1393	2957	X-RAY DIFFRACTION	100
2.6414-2.7471	0.1937	143	0.1338	3004	X-RAY DIFFRACTION	100
2.7471-2.8721	0.1705	176	0.1348	2924	X-RAY DIFFRACTION	100
2.8721-3.0235	0.1779	167	0.1412	2966	X-RAY DIFFRACTION	100
3.0235-3.2129	0.1748	138	0.1353	2984	X-RAY DIFFRACTION	100
3.2129-3.4608	0.1597	173	0.1337	2972	X-RAY DIFFRACTION	100
3.4608-3.8089	0.1555	155	0.1212	2949	X-RAY DIFFRACTION	99
3.8089-4.3595	0.1511	155	0.1119	2981	X-RAY DIFFRACTION	99
4.3595-5.4904	0.1457	172	0.1144	2963	X-RAY DIFFRACTION	100
5.4904-41.139	0.2056	150	0.1595	3032	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	0.4475	0.216	0.3096	0.1176	0.183	0.5262	0.0367	0.0864	0.4182	-0.1715	-0.0973	-0.0227	-0.2488	0.0332	-0.081	0.2966	0.0122	0.06	0.1895	0.0989	0.2797	-1.2909	69.354	23.68
2	0.2262	0.0921	0.3051	0.4141	0.1448	0.4529	-0.0231	0.1296	0.1577	-0.0711	0.2454	-0.1052	-0.0724	0.0737	0.6404	0.1618	-0.0546	0.0889	0.1638	0.0301	0.3323	6.3767	61.6109	30.0141
3	0.0761	-0.0279	-0.0715	0.0149	-0.0031	0.0434	0.006	0.2239	-0.1333	-0.1119	0.0317	-0.2332	-0.0196	-0.0278	0.0001	0.1874	-0.0172	0.0465	0.181	-0.0152	0.2892	2.2695	48.5283	28.0164
4	0.2401	0.0522	0.0016	0.1563	0.0614	0.0319	-0.0703	0.2593	-0.1519	-0.1389	0.1695	-0.1249	0.0756	-0.0327	0.028	0.1834	-0.0255	0.0494	0.2082	-0.0387	0.1832	-1.7577	45.2276	23.137
5	0.1797	0.1934	0.0746	0.6278	0.5042	0.4798	0.0639	0.1071	0.0455	-0.0434	0.1352	-0.4377	-0.0154	0.0844	0.1124	0.1572	-0.0213	0.0679	0.2292	-0.0536	0.3672	13.8013	50.384	29.6832
6	0.3939	0.0176	-0.1162	0.1672	-0.0174	0.2975	-0.0715	-0.1074	0.1485	0.0165	-0.0791	-0.4084	0.175	0.3648	-0.4078	-0.2377	0.0038	-0.0192	0.2196	0.0123	0.4828	17.6052	47.7446	41.5617
7	0.0009	0.0039	0.0306	0.0046	-0.0015	0.1565	0.0141	-0.0761	-0.0445	0.1448	-0.004	-0.2766	0.0907	0.1108	-0.0058	0.1488	-0.0036	-0.0315	0.2139	-0.028	0.3391	5.8664	50.8033	42.5926
8	0.0515	0.0029	-0.0622	0.0564	-0.0084	0.0531	0.1372	-0.3248	0.0834	0.2019	0.0424	-0.1022	-0.0145	0.089	0.0038	0.1685	-0.0127	-0.048	0.2851	-0.0316	0.2043	1.6314	51.4225	50.7501
9	0.1716	0.2711	0.2672	1.0227	0.9646	0.923	0.0755	-0.2642	-0.1561	0.0939	-0.2839	-0.2299	0.201	0.2038	-0.3674	0.2391	0.0754	-0.0792	0.4668	0.1084	0.4869	14.8264	43.0436	49.4951
10	0.1062	-0.0362	0.0564	0.0482	-0.1169	0.2663	0.1312	-0.2432	-0.2072	0.1381	0.0116	-0.1607	0.1119	0.18	-0.0015	0.1762	-0.0158	-0.066	0.3001	-0.0365	0.3028	5.393	47.944	50.1223
11	0.017	0.0626	-0.0419	0.0854	-0.0801	0.3484	-0.0126	-0.1127	0.0866	-0.016	0.0284	-0.1079	-0.0014	0.0613	0.0026	0.1336	-0.0171	0.0013	0.1482	-0.0252	0.2906	3.1651	60.6688	39.1965
12	0.0755	-0.0191	-0.0688	0.0573	-0.0082	0.0761	-0.0558	-0.0811	-0.29	0.0193	-0.1331	0.0317	0.2062	-0.0509	-0.0065	0.2008	-0.0117	0.001	0.1652	-0.0309	0.2004	-13.7953	32.8846	34.0847
13	0.1429	-0.1191	-0.1932	0.1533	0.1919	0.2392	-0.0237	0.1477	-0.0429	-0.024	0.0447	0.1059	0.1049	-0.1282	0.0001	0.1596	-0.0212	-0.0124	0.1565	0.0164	0.2541	-20.9161	42.8466	35.4264
14	0.0865	-0.0597	-0.1252	0.1408	0.1069	0.0847	-0.0062	0.1528	0.0139	-0.3129	0.0158	0.0383	0.0666	-0.0579	0	0.1913	-0.0126	-0.0246	0.1975	0.0375	0.1689	-16.8851	52.8916	26.8173
15	0.0453	0.015	0.0397	0.0417	0.0378	0.0211	-0.0647	0.1682	0.1264	-0.0839	0.1327	-0.0514	0.0268	0.2917	-0.0006	0.2313	0.0004	0.01	0.2491	0.0386	0.2019	-10.3572	58.0349	20.2419
16	0.1003	0.0902	-0.0974	0.1845	-0.0145	0.111	0.0105	0.1614	-0.0935	-0.1767	0.0137	0.0719	0.0541	-0.1236	-0.0008	0.2208	-0.017	-0.0498	0.232	0.0112	0.1657	-18.3538	45.2299	22.801
17	0.3796	0.1976	-0.1049	1.025	-0.4571	0.2399	0.0111	0.2089	0.063	-0.2677	0.2117	0.2538	0.0946	-0.5103	0.0916	0.1759	0.0418	-0.049	0.4652	0.1314	0.3109	-33.718	56.1131	27.6665
18	0.3195	0.0489	0.0267	0.6339	0.0524	0.2741	-0.135	0.1721	0.0447	-0.3334	0.1128	0.444	-0.0188	-0.2187	0.0176	0.1518	0.0102	-0.0265	0.2352	0.049	0.3161	-29.0794	57.8029	36.302
19	0.0888	-0.1199	-0.113	0.132	0.121	0.0971	0.093	0.0611	0.1095	0.0181	-0.0417	0.1521	-0.089	-0.0561	-0.0002	0.1577	0.0156	0.0028	0.2119	0.0286	0.2865	-20.593	58.6028	40.3356
20	0.0072	-0.0016	-0.01	0.0304	-0.0078	0.0246	-0.0243	-0.1013	-0.0801	0.055	-0.0563	0.1274	-0.1281	-0.0361	0	0.1572	0.0052	-0.0017	0.1882	-0.0198	0.2297	-16.1688	62.2549	47.1705
21	0.264	0.1983	-0.3103	0.1545	-0.2524	0.8098	0.2151	0.0899	0.1543	-0.1524	-0.19	0.3486	-0.2617	-0.1318	0.0309	0.2087	0.073	-0.0654	0.2592	-0.0236	0.4641	-29.2799	69.0679	41.1
22	0.0098	-0.0129	0.0236	0.0081	-0.0425	0.1438	0.0042	0.0892	0.235	0.0865	-0.016	-0.0381	-0.203	-0.1815	-0.0001	0.1839	0.0358	0.0278	0.2403	-0.0453	0.2934	-26.9091	61.545	49.4134
23	0.0633	0.039	-0.0044	0.0383	0.0183	0.0203	-0.0231	-0.033	0.0717	0.0553	-0.1109	0.0092	-0.0606	0.0418	-0.0001	0.2843	0.0296	0.0165	0.1917	0.0051	0.3049	-8.7729	72.3401	36.6191
24	0.0201	-0.0552	-0.1313	0.2347	0.252	0.252	0.0626	-0.1153	0.1633	0.1066	-0.109	0.1009	-0.0084	0.0532	0.0002	0.1662	-0.0093	0.0159	0.1697	0.0037	0.2001	-17.8212	48.5478	42.6499
25	-0.0017	-0.0022	-0.0224	0.15	0.1071	0.1734	0.0433	0.0737	0.1647	-0.179	-0.0183	0.0729	-0.2795	-0.1212	0.0009	0.2671	0.026	-0.0261	0.2218	0.038	0.1918	-13.039	72.5005	61.5435
26	0.3536	0.1621	0.1989	0.2678	0.0119	0.2206	-0.0222	0.0904	-0.1269	0.0619	-0.0115	-0.1644	-0.0153	0.0733	-0.0001	0.1963	-0.0005	-0.0005	0.2034	0.0007	0.204	-1.2071	56.0415	71.1548
27	0.8729	0.2972	0.0548	1.2299	-0.0069	0.4687	0.0822	-0.1221	-0.0302	0.356	-0.1001	-0.1947	-0.0972	0.0791	-0.0028	0.3029	-0.0288	-0.0468	0.2061	0.0049	0.1556	-1.014	65.3758	86.1407
28	0.4589	-0.1503	0.1114	0.104	0.0058	0.0456	0.0149	-0.0554	0.1257	-0.1105	-0.1484	-0.0601	-0.0438	0.0371	-0.0009	0.2831	-0.0035	-0.0037	0.1906	-0.0045	0.2149	-10.9274	76.2648	78.9451
29	0.2087	0.0781	-0.1856	0.3748	0.1941	0.3664	0.0034	0.008	-0.143	0.1416	0.0022	-0.0219	0.1613	0.0332	0	0.2824	0.0006	-0.0104	0.2015	0.0147	0.2629	-13.3015	38.5612	79.0528
30	0.2004	0.2194	-0.0026	0.2856	0.04	0.134	-0.0354	0.0802	-0.0972	-0.0414	0.0543	0.0622	0.0257	-0.0047	0	0.2015	-0.0097	0.0041	0.2015	-0.0241	0.1813	-16.2681	50.9199	63.9246
31	0.0827	-0.0153	-0.0274	0.0436	-0.0596	0.0664	0.0094	0.0938	-0.1774	-0.1337	-0.0645	-0.1308	0.2086	0.0161	0.0001	0.2882	0.0015	0.0058	0.2023	-0.0389	0.2439	-13.6824	41.2919	64.8514
32	0.3442	-0.4636	-0.1927	0.6305	0.2713	0.1293	0.2287	-0.1138	-0.0604	-0.4576	-0.0934	0.1603	0.2436	-0.1769	0.0188	0.279	-0.0958	-0.0817	0.3786	-0.0332	0.3114	-33.1123	41.3252	61.8292
33	0.1431	-0.0903	-0.1758	0.0443	0.0929	0.1506	0.0649	0.092	-0.1042	0.1204	-0.0996	0.3506	-0.0384	-0.2426	-0.0001	0.2445	-0.0392	0.001	0.3084	-0.0211	0.31	-33.7779	45.6943	70.4217
34	0.0747	0.0843	0.0339	0.1039	-0.0812	0.2141	-0.0375	-0.0538	0.1091	0.0333	-0.0867	0.2416	-0.0093	-0.2158	0.0001	0.2671	-0.0126	0.0434	0.3067	-0.0423	0.277	-29.621	57.673	78.3991
35	0.0126	-0.0129	0.0159	0.0108	-0.0135	0.0377	-0.003	0.3031	0.0647	-0.0894	0.0763	0.3075	-0.0702	-0.0053	0	0.2028	-0.012	-0.0052	0.4302	-0.0562	0.4478	-41.5465	56.3693	70.3038
36	0.014	0.0163	-0.0319	0.2119	-0.0169	0.0118	0.0951	0.1126	0.067	0.2171	-0.1666	0.1248	0.0382	-0.339	-0.0094	0.284	-0.0636	0.0915	0.4255	-0.0639	0.3459	-39.1502	52.8809	80.9256
37	0.0416	0.028	0.0273	0.0229	0.0307	0.0248	0.2162	0.0326	0.2196	0.2635	-0.0827	0.3502	-0.3283	-0.3643	0	0.3334	0.1041	0.0242	0.3128	0.0263	0.3331	-26.3992	70.5062	69.8154
38	-0.0248	0.0322	0.0178	0.2049	0.2358	0.2276	0.0644	0.0991	0.044	0.1606	-0.1071	0.2263	0.0617	-0.0895	-0.0001	0.2501	-0.0209	0.0689	0.2074	-0.0092	0.2278	-22.3872	47.9875	81.6408

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 3 THROUGH 20 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 21 THROUGH 41 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 42 THROUGH 69 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 70 THROUGH 96 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 97 THROUGH 131 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 132 THROUGH 144 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 145 THROUGH 160 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 161 THROUGH 175 )
9	X-RAY DIFFRACTION	9	CHAIN 'A' AND (RESID 176 THROUGH 189 )
10	X-RAY DIFFRACTION	10	CHAIN 'A' AND (RESID 190 THROUGH 241 )
11	X-RAY DIFFRACTION	11	CHAIN 'A' AND (RESID 242 THROUGH 268 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 2 THROUGH 20 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 21 THROUGH 41 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 42 THROUGH 69 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 70 THROUGH 84 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 85 THROUGH 105 )
17	X-RAY DIFFRACTION	17	CHAIN 'B' AND (RESID 106 THROUGH 120 )
18	X-RAY DIFFRACTION	18	CHAIN 'B' AND (RESID 121 THROUGH 144 )
19	X-RAY DIFFRACTION	19	CHAIN 'B' AND (RESID 145 THROUGH 160 )
20	X-RAY DIFFRACTION	20	CHAIN 'B' AND (RESID 161 THROUGH 175 )
21	X-RAY DIFFRACTION	21	CHAIN 'B' AND (RESID 176 THROUGH 189 )
22	X-RAY DIFFRACTION	22	CHAIN 'B' AND (RESID 190 THROUGH 206 )
23	X-RAY DIFFRACTION	23	CHAIN 'B' AND (RESID 207 THROUGH 241 )
24	X-RAY DIFFRACTION	24	CHAIN 'B' AND (RESID 242 THROUGH 268 )
25	X-RAY DIFFRACTION	25	CHAIN 'C' AND (RESID 2 THROUGH 29 )
26	X-RAY DIFFRACTION	26	CHAIN 'C' AND (RESID 30 THROUGH 96 )
27	X-RAY DIFFRACTION	27	CHAIN 'C' AND (RESID 97 THROUGH 241 )
28	X-RAY DIFFRACTION	28	CHAIN 'C' AND (RESID 242 THROUGH 275 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 2 THROUGH 41 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 42 THROUGH 84 )
31	X-RAY DIFFRACTION	31	CHAIN 'D' AND (RESID 85 THROUGH 105 )
32	X-RAY DIFFRACTION	32	CHAIN 'D' AND (RESID 106 THROUGH 119 )
33	X-RAY DIFFRACTION	33	CHAIN 'D' AND (RESID 120 THROUGH 145 )
34	X-RAY DIFFRACTION	34	CHAIN 'D' AND (RESID 146 THROUGH 175 )
35	X-RAY DIFFRACTION	35	CHAIN 'D' AND (RESID 176 THROUGH 189 )
36	X-RAY DIFFRACTION	36	CHAIN 'D' AND (RESID 190 THROUGH 206 )
37	X-RAY DIFFRACTION	37	CHAIN 'D' AND (RESID 207 THROUGH 241 )
38	X-RAY DIFFRACTION	38	CHAIN 'D' AND (RESID 242 THROUGH 267 )

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