PDB-4d7a: Crystal structure of E. coli tRNA N6-threonylcarbamoyladenosine d...

ID or keywords:

Entry

Database: PDB / ID: 4d7a

Title

Crystal structure of E. coli tRNA N6-threonylcarbamoyladenosine dehydratase, TcdA, in complex with AMP at 1.801 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: 1.801 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	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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Download

PDBx/mmCIF format	4d7a.cif.gz	393.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4d7a.ent.gz	322 KB	Display	PDB format
PDBx/mmJSON format	4d7a.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d7/4d7a ftp://data.pdbj.org/pub/pdb/validation_reports/d7/4d7a	HTTPS FTP

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Related structure data

Related structure data	4d79SC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4rdi-1 6bza-2 4d79-1 4yed-1 4rdh-2 6bza-3 4rdh-1 6bzz-3 4rdi-2 6bzi-1 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) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #24 - Dec 2001 Glycogen Phosphorylase similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1)

Deposited unit

A: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

B: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

C: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

D: TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE

hetero molecules

116 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
58.3 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
58 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

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Protein , 1 types, 4 molecules ABCD

#1: Protein	TRNA THREONYLCARBAMOYLADENOSINE DEHYDRATASE / T(6)A37 DEHYDRATASE / SULFUR ACCEPTOR PROTEIN Mass: 28596.023 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: 28596.023 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 , 6 types, 623 molecules

#2: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: K
#3: Chemical	ChemComp-AMP / ADENOSINE MONOPHOSPHATE / Adenosine monophosphate Mass: 347.221 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₇P / Comment: AMP*YM
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 6 / 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: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 607 / 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: 2.37 Å³/Da / Density % sol: 48.05 % / Description: NONE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.9801
Detector	Type: ADSC CCD / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9801 Å / Relative weight: 1
Reflection	Resolution: 1.801→41.14 Å / Num. obs: 87129 / % possible obs: 97.14 % / Observed criterion σ(I): -3 / Redundancy: 4 % / R_merge(I) obs: 0.04687 / Net I/σ(I): 19.93
Reflection shell	Resolution: 1.801→1.865 Å / Redundancy: 4 % / R_merge(I) obs: 0.412 / Mean I/σ(I) obs: 4.05 / % possible all: 92.68

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE: 1.8.4_1496)	refinement
XDS		data reduction
Aimless		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENRTY 4D79

4d79

Resolution: 1.801→41.138 Å / SU ML: 0.15 / σ(F): 1.38 / Phase error: 16.75 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1766	4357	5 %
R_work	0.1392	-	-
obs	0.141	87121	97.14 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.801→41.138 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7314	0	115	607	8036

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	7590
X-RAY DIFFRACTION	f_angle_d	1.003	10247
X-RAY DIFFRACTION	f_dihedral_angle_d	13.019	2738
X-RAY DIFFRACTION	f_chiral_restr	0.043	1207
X-RAY DIFFRACTION	f_plane_restr	0.004	1304

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 (%)
1.8011-1.8216	0.252	128	0.199	2420	X-RAY DIFFRACTION	85
1.8216-1.843	0.2341	143	0.1809	2729	X-RAY DIFFRACTION	97
1.843-1.8655	0.2234	142	0.174	2699	X-RAY DIFFRACTION	96
1.8655-1.8891	0.2264	144	0.1685	2739	X-RAY DIFFRACTION	96
1.8891-1.914	0.2121	142	0.1647	2691	X-RAY DIFFRACTION	97
1.914-1.9402	0.2155	146	0.1541	2770	X-RAY DIFFRACTION	96
1.9402-1.9679	0.1973	144	0.1453	2732	X-RAY DIFFRACTION	97
1.9679-1.9973	0.1837	144	0.1394	2741	X-RAY DIFFRACTION	96
1.9973-2.0285	0.1958	144	0.1394	2749	X-RAY DIFFRACTION	97
2.0285-2.0617	0.1624	145	0.1333	2750	X-RAY DIFFRACTION	97
2.0617-2.0973	0.1732	144	0.1336	2738	X-RAY DIFFRACTION	97
2.0973-2.1354	0.1789	146	0.1401	2760	X-RAY DIFFRACTION	97
2.1354-2.1765	0.1696	145	0.1401	2765	X-RAY DIFFRACTION	97
2.1765-2.2209	0.1785	144	0.1432	2730	X-RAY DIFFRACTION	97
2.2209-2.2692	0.1826	146	0.1359	2770	X-RAY DIFFRACTION	97
2.2692-2.322	0.1815	145	0.138	2768	X-RAY DIFFRACTION	98
2.322-2.3801	0.1611	147	0.131	2779	X-RAY DIFFRACTION	98
2.3801-2.4444	0.1821	146	0.1367	2781	X-RAY DIFFRACTION	98
2.4444-2.5163	0.1934	145	0.1407	2751	X-RAY DIFFRACTION	98
2.5163-2.5975	0.1723	146	0.1438	2786	X-RAY DIFFRACTION	98
2.5975-2.6903	0.194	147	0.1425	2776	X-RAY DIFFRACTION	98
2.6903-2.798	0.1861	147	0.1422	2798	X-RAY DIFFRACTION	98
2.798-2.9253	0.183	148	0.149	2807	X-RAY DIFFRACTION	98
2.9253-3.0795	0.1823	147	0.1476	2801	X-RAY DIFFRACTION	98
3.0795-3.2724	0.1869	148	0.1446	2813	X-RAY DIFFRACTION	98
3.2724-3.5249	0.1588	147	0.1426	2793	X-RAY DIFFRACTION	99
3.5249-3.8794	0.1668	150	0.1234	2840	X-RAY DIFFRACTION	99
3.8794-4.4402	0.1412	147	0.1186	2812	X-RAY DIFFRACTION	99
4.4402-5.592	0.1581	150	0.1273	2847	X-RAY DIFFRACTION	99
5.592-41.1488	0.1815	150	0.1432	2829	X-RAY DIFFRACTION	97

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	0.2452	-0.0025	-0.1926	0.0003	-0.0067	0.3631	0.0815	0.1733	0.3689	-0.4585	0.0208	-0.2113	-0.4092	-0.0168	-0.0046	0.3138	-0.02	0.1292	0.134	0.0681	0.279	15.9315	14.5445	-13.3535
2	0.389	0.1989	-0.0751	0.2782	0.0824	0.0174	0.0374	0.1354	-0.1863	-0.1626	0.0167	-0.3867	-0.0616	-0.0045	0.2681	0.1071	-0.0216	0.0654	0.1156	-0.032	0.1596	16.4125	-7.4938	-12.2168
3	0.4852	0.419	0.3268	0.5344	0.2156	1.1809	0.2348	0.081	-0.0031	-0.3217	0.2245	-0.7142	0.2299	0.2771	0.6102	0.1318	-0.0191	0.1348	0.223	-0.1044	0.3427	28.591	-4.8086	-8.9883
4	0.2007	0.0485	0.0514	0.0641	-0.0652	0.0449	0.0831	-0.4826	-0.1119	0.2199	-0.0869	-0.2794	0.0397	0.1355	-0.0222	0.0877	-0.0032	-0.0436	0.2591	0.0162	0.3137	24.9127	-7.1715	7.6527
5	0.1114	-0.1061	0.059	0.1037	-0.0642	0.0586	0.147	-0.4035	-0.3116	0.254	0.0198	-0.076	0.0966	0.1475	0.1352	0.1349	-0.0251	-0.075	0.317	-0.0287	0.2478	20.4677	-7.4268	11.5305
6	0.0704	0.04	0.0189	0.1664	-0.0613	0.3256	0.1081	-0.0853	0.1462	-0.0014	-0.0521	-0.0912	0.0031	0.0453	0.109	0.0887	-0.0111	0.0154	0.1073	-0.0375	0.22	18.2715	5.3285	0.4644
7	0.0234	0.0027	-0.039	0.0661	-0.0188	0.0554	-0.0599	0.0008	-0.2262	-0.0499	-0.1098	0.0176	0.1801	-0.0253	-0.0017	0.1661	0.0013	-0.0144	0.1417	-0.02	0.1949	1.3304	-22.5474	-4.4915
8	0.1747	-0.1507	-0.2521	0.2483	0.3014	0.3459	0.0374	0.1327	-0.0267	-0.1647	0.0226	0.1715	0.0308	-0.0357	-0.0042	0.1226	-0.0061	-0.0354	0.1275	0.0233	0.1397	-3.5437	-6.7038	-8.2796
9	0.0539	-0.1263	-0.0088	0.3555	0.0912	0.119	0.0171	0.226	0.1733	-0.2407	0.1111	-0.1194	-0.1501	0.1447	0.0171	0.2407	0.0026	0.0237	0.2098	0.048	0.1306	4.7169	2.544	-18.3358
10	0.8523	0.1466	-0.1328	0.3305	-0.1476	0.0973	-0.0005	0.2163	-0.2274	-0.3324	0.0275	0.0932	-0.0016	-0.1441	-0.0455	0.2145	-0.0034	-0.0608	0.1996	-0.0104	0.1232	-3.3145	-10.1877	-15.8222
11	0.0222	0.0183	-0.0373	0.0586	-0.092	0.1727	0.1266	0.0706	-0.213	-0.1535	0.0819	0.0577	-0.0049	-0.245	0.2456	0.0697	0.0568	-0.0797	0.4914	0.1936	0.3297	-18.7399	0.6133	-10.9385
12	0.6299	0.003	0.1691	0.7711	0.326	0.1828	-0.1291	0.0533	0.132	-0.4803	0.1061	0.3713	-0.1223	-0.1631	0.0218	0.1027	0.0053	-0.0456	0.1778	0.0407	0.2882	-14.1815	2.3628	-2.2462
13	0.0071	-0.0055	-0.0477	0.0049	0.0495	0.124	0.0467	-0.0294	0.1189	0.0581	-0.0124	0.1368	-0.1254	-0.0038	0.0157	0.1116	0.0015	-0.0167	0.1462	0.018	0.2575	-5.4253	3.2295	1.6807
14	0.005	-0.0153	-0.0128	0.0295	0.0307	0.0121	0.0119	-0.0488	-0.1226	0.0613	-0.0353	0.0891	-0.107	-0.0882	-0	0.1477	0.0056	-0.0049	0.185	-0.0252	0.2121	-1.124	7.2516	8.4931
15	0.0944	0.0911	-0.2293	0.0914	-0.2286	0.5721	-0.0447	-0.0678	0.1417	0.0193	-0.1242	0.2669	-0.3163	-0.1251	-0.0088	0.1838	0.0721	-0.0602	0.2124	-0.0209	0.4006	-14.398	13.7502	2.4834
16	0.005	0.0065	0.0064	0.0021	0.0079	0.0302	0.0558	-0.1197	0.136	0.1667	0.0177	0.1436	-0.02	-0.2428	0.0088	0.1265	0.0273	0.0589	0.2651	-0.0301	0.2602	-11.959	6.0091	10.9275
17	0.0164	0.0035	-0.0038	0.0287	0.0189	0.0085	-0.0165	-0.0702	0.1787	0.0558	-0.0952	-0.0667	-0.016	0.012	-0.0001	0.2182	0.0145	0.0215	0.1418	0.0161	0.2576	6.2733	17.0432	-1.8952
18	-0.0025	-0.0215	-0.0326	0.1715	0.2039	0.1824	0.0052	-0.1466	0.1106	-0.0411	-0.0277	0.1448	0.0874	0.0509	0	0.1134	0.0007	0.0054	0.1283	0.0076	0.1484	-2.6171	-6.5797	3.8092
19	0.0856	-0.1183	-0.0512	0.2168	0.051	0.0514	-0.0259	0.0782	-0.0223	-0.0887	0.0364	0.2131	-0.3609	-0.0687	-0.0045	0.289	0.0185	-0.0188	0.1958	0.0356	0.1641	1.5229	17.2114	22.928
20	0.1024	0.1218	0.0695	0.1331	0.0973	0.0859	-0.0354	0.0577	-0.0687	0.2342	-0.0612	-0.1708	-0.1569	0.097	-0.0016	0.2102	-0.0187	-0.0345	0.1888	0.0202	0.1491	13.1792	4.5641	34.1463
21	0.0443	0.0269	0.0397	0.095	0.0488	0.0252	-0.0548	0.1231	-0.2213	-0.0653	-0.0028	-0.2453	0.0986	0.1868	-0	0.1853	0.0079	0.0038	0.235	-0.0202	0.2061	13.7469	-3.5044	29.8538
22	0.169	-0.0587	-0.0051	0.0711	0.0061	0.0642	-0.032	0.1041	-0.0541	-0.0111	-0.0859	-0.3377	-0.1854	0.1664	-0.0323	0.1898	-0.0578	-0.063	0.2774	0.0434	0.242	21.2353	9.2679	32.879
23	0.2775	-0.0848	-0.1279	0.2713	0.0472	0.0752	-0.1904	-0.0803	-0.1883	0.2377	0.1381	-0.2569	-0.0207	0.1133	-0.0182	0.3136	-0.0701	-0.0936	0.2088	0.0346	0.2041	18.7832	13.421	39.6743
24	0.2679	0.0899	-0.1711	0.044	-0.0653	0.1003	0.0307	-0.2712	0.0264	-0.0494	-0.0562	0.0388	0.0524	0.1406	-0.0385	0.4451	-0.1039	-0.1079	0.3004	0.0164	0.1677	20.3591	14.6111	48.2677
25	0.0119	0.0289	0.0035	0.0067	0.0144	-0.0043	-0.0346	-0.0909	-0.0893	0.2417	-0.0165	-0.0247	0.0494	-0.0827	-0.0003	0.4047	-0.0511	-0.0138	0.2302	0.0102	0.1696	8.1943	7.8214	46.8035
26	0.084	0.0004	0.0289	0.0122	0.0413	0.0775	0.0478	-0.1632	-0.0424	0.5572	-0.0272	-0.0288	-0.1619	-0.1095	-0.0652	0.634	-0.0357	0.0777	0.2795	0.0332	0.0148	2.6122	8.2487	53.0129
27	0.0203	0.0088	-0.0233	-0.0002	-0.0093	0.0352	-0.0339	-0.0456	0.0853	0.1686	-0.0994	-0.0685	-0.1472	0.2344	-0.1705	0.8077	-0.187	-0.3089	0.3604	0.0683	0.1007	18.1161	9.7455	57.0979
28	0.0746	0.0387	-0.0857	0.1717	-0.0847	0.1114	0.0558	-0.1703	0.1329	0.2013	-0.0464	0.0626	-0.1492	0.0491	-0.0074	0.8223	-0.1038	0.0222	0.3259	-0.1031	0.1923	11.3393	20.512	57.7033
29	0.6555	-0.2202	0.0281	0.0913	0.0035	0.0102	-0.0124	-0.2745	-0.1107	0.3832	0.0451	0.0809	-0.1661	0.2572	0.0046	0.4737	-0.0022	0.0031	0.2877	0.0234	0.1319	5.1869	-0.6548	52.3021
30	0.7367	-0.194	0.0105	0.0461	-0.0041	0.0259	0.0638	-0.2	-0.1163	0.0677	-0.1126	0.099	-0.2141	-0.1031	-0.013	0.3693	0.027	0.0197	0.1782	-0.0424	0.0556	2.9322	12.8893	39.5802
31	0.0276	-0.0096	0.0008	0.0265	-0.0042	0.0165	0.1511	-0.0587	-0.2756	0.3328	-0.1867	-0.1652	0.1015	0.1758	0	0.319	0.0205	-0.0434	0.204	0.0536	0.2693	7.11	-18.395	42.1553
32	0.0901	-0.0306	-0.1067	0.0117	0.0327	0.1384	-0.0064	0.0511	-0.1467	-0.0439	0.0483	0.08	0.2349	-0.2583	0.0003	0.2624	-0.0261	0.0171	0.1624	0.0324	0.1972	-4.1294	-15.3192	38.128
33	0.092	0.0906	-0.0686	0.0972	-0.0555	0.0404	0.0401	0.0342	-0.0535	-0.0563	0.0789	0.1726	0.0833	-0.1499	-0	0.2124	-0.0116	-0.0134	0.1921	0.0052	0.1711	-3.157	-7.0364	27.6707
34	0.0693	0.0663	0.012	0.0488	-0.0113	0.0953	-0.096	0.1205	-0.0352	-0.0454	0.0514	-0.1259	0.0224	-0.0028	0	0.1912	0.0049	0.0093	0.1949	-0.0339	0.1423	1.8829	-5.3205	22.6017
35	0.0348	0.0253	-0.0382	0.0685	0.0355	0.0836	0.013	0.0216	-0.1685	-0.2924	0.0078	0.0245	0.2575	-0.1824	0.0017	0.3057	-0.0308	-0.0706	0.2472	-0.0026	0.2356	-8.8118	-15.2352	24.6922
36	0.0669	0.0373	-0.1037	0.0325	-0.0771	0.1582	0.0867	0.1638	-0.1258	-0.0738	0.1552	0.2192	0.1315	-0.6171	0.0112	0.2332	-0.0951	-0.0192	0.3183	0.0142	0.2528	-15.109	-13.2605	30.173
37	0.0143	0.0116	0.0086	0.0134	0.0102	0.0047	0.1947	-0.0787	0.0771	0.0549	-0.1155	0.1313	0.1835	-0.2759	0.0002	0.2529	-0.0966	-0.0229	0.5398	-0.0141	0.2918	-23.1986	-8.9034	30.8456
38	0.0495	-0.0559	0.0358	0.045	-0.0508	0.0733	-0.0306	-0.1218	-0.0134	0.0154	0.0914	0.0743	-0.1048	-0.3569	-0	0.2681	0.005	0.0566	0.3216	0.0261	0.19	-14.3436	-2.2162	36.4666
39	0.0734	-0.0057	0.016	0.014	-0.0065	0.0116	-0.0188	-0.0605	0.1786	0.3038	-0.0172	0.2507	-0.1524	-0.3509	-0.003	0.233	0.0395	0.084	0.338	-0.0185	0.2342	-16.0993	4.5976	42.2668
40	0.0042	-0.0002	-0.0003	0	-0.0019	0.0134	0.0962	0.0955	0.0903	-0.1364	0.1119	0.0413	-0.0458	-0.2638	-0.0002	0.2168	0.035	0.0153	0.6062	-0.0007	0.3289	-27.0416	0.3699	31.5517
41	0.1495	-0.0394	-0.0385	0.4988	-0.2634	0.1589	-0.0502	-0.1031	0.1026	0.2125	-0.2835	0.1083	0.2075	-0.2613	-0.3779	0.2359	-0.0765	0.1463	0.4999	-0.0827	0.2464	-24.4987	-2.8177	42.2645
42	0.0041	-0.0027	-0.006	0.0051	0.0087	0.0013	0.1406	0.036	0.1841	0.1422	0.0322	0.3942	-0.0531	-0.2603	-0.0003	0.2691	0.1206	0.0682	0.3375	0.0459	0.2601	-11.9379	14.5381	31.8121
43	0.0702	0.0013	0.051	0.0634	0.0044	0.0798	0.0536	0.028	-0.0345	0.1446	-0.143	0.0801	-0.0695	-0.0937	-0.0087	0.1965	-0.0222	0.0639	0.1843	-0.0007	0.162	-7.4127	-6.7852	42.4736

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 2 THROUGH 29 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 30 THROUGH 96 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 97 THROUGH 131 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 132 THROUGH 189 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 190 THROUGH 241 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 242 THROUGH 268 )
7	X-RAY DIFFRACTION	7	CHAIN 'B' AND (RESID 2 THROUGH 20 )
8	X-RAY DIFFRACTION	8	CHAIN 'B' AND (RESID 21 THROUGH 69 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 70 THROUGH 84 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 85 THROUGH 105 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 106 THROUGH 120 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 121 THROUGH 144 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 145 THROUGH 160 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 161 THROUGH 175 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 176 THROUGH 189 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 190 THROUGH 206 )
17	X-RAY DIFFRACTION	17	CHAIN 'B' AND (RESID 207 THROUGH 241 )
18	X-RAY DIFFRACTION	18	CHAIN 'B' AND (RESID 242 THROUGH 267 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 2 THROUGH 29 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 30 THROUGH 69 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 70 THROUGH 96 )
22	X-RAY DIFFRACTION	22	CHAIN 'C' AND (RESID 97 THROUGH 113 )
23	X-RAY DIFFRACTION	23	CHAIN 'C' AND (RESID 114 THROUGH 131 )
24	X-RAY DIFFRACTION	24	CHAIN 'C' AND (RESID 132 THROUGH 145 )
25	X-RAY DIFFRACTION	25	CHAIN 'C' AND (RESID 146 THROUGH 160 )
26	X-RAY DIFFRACTION	26	CHAIN 'C' AND (RESID 161 THROUGH 175 )
27	X-RAY DIFFRACTION	27	CHAIN 'C' AND (RESID 176 THROUGH 189 )
28	X-RAY DIFFRACTION	28	CHAIN 'C' AND (RESID 190 THROUGH 201 )
29	X-RAY DIFFRACTION	29	CHAIN 'C' AND (RESID 202 THROUGH 241 )
30	X-RAY DIFFRACTION	30	CHAIN 'C' AND (RESID 242 THROUGH 266 )
31	X-RAY DIFFRACTION	31	CHAIN 'D' AND (RESID 2 THROUGH 20 )
32	X-RAY DIFFRACTION	32	CHAIN 'D' AND (RESID 21 THROUGH 41 )
33	X-RAY DIFFRACTION	33	CHAIN 'D' AND (RESID 42 THROUGH 69 )
34	X-RAY DIFFRACTION	34	CHAIN 'D' AND (RESID 70 THROUGH 96 )
35	X-RAY DIFFRACTION	35	CHAIN 'D' AND (RESID 97 THROUGH 113 )
36	X-RAY DIFFRACTION	36	CHAIN 'D' AND (RESID 114 THROUGH 131 )
37	X-RAY DIFFRACTION	37	CHAIN 'D' AND (RESID 132 THROUGH 144 )
38	X-RAY DIFFRACTION	38	CHAIN 'D' AND (RESID 145 THROUGH 160 )
39	X-RAY DIFFRACTION	39	CHAIN 'D' AND (RESID 161 THROUGH 175 )
40	X-RAY DIFFRACTION	40	CHAIN 'D' AND (RESID 176 THROUGH 189 )
41	X-RAY DIFFRACTION	41	CHAIN 'D' AND (RESID 190 THROUGH 206 )
42	X-RAY DIFFRACTION	42	CHAIN 'D' AND (RESID 207 THROUGH 241 )
43	X-RAY DIFFRACTION	43	CHAIN 'D' AND (RESID 242 THROUGH 266 )

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