PDB-4isk: Crystal structure of E.coli thymidylate synthase with dUMP and th...

ID or keywords:

Entry

Database: PDB / ID: 4isk

Title

Crystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor

Components

Thymidylate synthase

Keywords

TRANSFERASE/TRANSFERASE INHIBITOR / alpha/beta protein / methylase / METHYLTRANSFERASE / dUMP subtrate / TRANSFERASE-TRANSFERASE INHIBITOR complex

Function / homology

Function and homology information

thymidylate synthase / thymidylate synthase activity / dTMP biosynthetic process / dTTP biosynthetic process / response to radiation / regulation of translation / methylation / magnesium ion binding / protein homodimerization activity / RNA binding / cytosol
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.752 Å

Authors

Tochowicz, A. / Finer-Moore, J. / Stroud, R.M.

Citation

Journal: J.Med.Chem. / Year: 2013
Title: Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid ...
Authors: Tochowicz, A. / Dalziel, S. / Eidam, O. / O'Connell, J.D. / Griner, S. / Finer-Moore, J.S. / Stroud, R.M.

History

Deposition	Jan 16, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 25, 2013	Provider: repository / Type: Initial release
Revision 1.1	Feb 12, 2014	Group: Database references
Revision 1.2	Nov 27, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details / _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	4isk.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4isk.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	4isk.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4isk_validation.pdf.gz	4.6 MB	Display	wwPDB validaton report
Full document	4isk_full_validation.pdf.gz	4.6 MB	Display
Data in XML	4isk_validation.xml.gz	109.6 KB	Display
Data in CIF	4isk_validation.cif.gz	136 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/is/4isk ftp://data.pdbj.org/pub/pdb/validation_reports/is/4isk	HTTPS FTP

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Related structure data

Related structure data	1an5 1axw 1hvy 2kce
Similar structure data	3bhl-d 4fox-3 3bgx-1 1nce-d 4gev-d 2kce-d 1kce-d 2a9w-1 4fox-4 1tls-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) 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

Related structure data

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Thymidylate synthase

B: Thymidylate synthase

C: Thymidylate synthase

D: Thymidylate synthase

E: Thymidylate synthase

F: Thymidylate synthase

G: Thymidylate synthase

H: Thymidylate synthase

hetero molecules

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

1

A: Thymidylate synthase

E: Thymidylate synthase

hetero molecules

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

2

B: Thymidylate synthase

D: Thymidylate synthase

hetero molecules

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

3

C: Thymidylate synthase

F: Thymidylate synthase

hetero molecules

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

4

G: Thymidylate synthase

H: Thymidylate synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	95.900, 85.500, 134.300
Angle α, β, γ (deg.)	90.00, 109.40, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Thymidylate synthase / TS / TSase Mass: 30559.666 Da / Num. of mol.: 8 / Fragment: Transferase Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: thyA, b2827, JW2795 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A884, thymidylate synthase

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Non-polymers , 5 types, 1023 molecules

#2: Chemical	ChemComp-UMP / 2'-DEOXYURIDINE 5'-MONOPHOSPHATE / DUMP Mass: 308.182 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₉H₁₃N₂O₈P
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-1JY / N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid Mass: 647.632 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃₂H₃₃N₅O₁₀
#5: Chemical	ChemComp-UMC / 2'-deoxy-5'-uridylic acid Mass: 310.198 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₉H₁₅N₂O₈P
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1000 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.12 Å³/Da / Density % sol: 42.1 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion / pH: 7.9 Details: 20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K

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Data collection

Diffraction	Mean temperature: 273 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.115869 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 18, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.115869 Å / Relative weight: 1
Reflection	Resolution: 1.75→30 Å / Num. all: 202076 / % possible obs: 99.8 % / Redundancy: 2.98 % / R_merge(I) obs: 0.07 / Net I/σ(I): 8.79

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Processing

Software

Name	Version	Classification
DENZO		data reduction
PHASER		phasing
PHENIX	(phenix.refine: 1.7.2_869)	refinement
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.752→29.812 Å / SU ML: 0.22 / σ(F): 1.99 / Phase error: 25.5 / Stereochemistry target values: ML
Details: RESIDUES WITH ZERO OCCUPANCY COULD NOT BE FIT TO THE DENSITY AND WERE ONLY INCLUDED AS PLACE HOLDERS

	R_factor	Num. reflection	% reflection
R_free	0.2326	4014	2 %
R_work	0.1836	-	-
obs	0.1846	200689	97.77 %

Solvent computation

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

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	4.1841 Å²	0 Å²	0.6051 Å²
2-	-	7.3384 Å²	0 Å²
3-	-	-	-11.5225 Å²

Refinement step

Cycle: LAST / Resolution: 1.752→29.812 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17223	0	543	1000	18766

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	18294
X-RAY DIFFRACTION	f_angle_d	1.544	24880
X-RAY DIFFRACTION	f_dihedral_angle_d	16.98	6735
X-RAY DIFFRACTION	f_chiral_restr	0.079	2578
X-RAY DIFFRACTION	f_plane_restr	0.008	3213

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 (%)
1.752-1.7726	0.323	135	0.2683	6626	X-RAY DIFFRACTION	97
1.7726-1.7942	0.3001	141	0.2631	6883	X-RAY DIFFRACTION	100
1.7942-1.8169	0.3263	141	0.2566	6893	X-RAY DIFFRACTION	100
1.8169-1.8408	0.2987	140	0.2512	6890	X-RAY DIFFRACTION	100
1.8408-1.8661	0.3481	139	0.2705	6797	X-RAY DIFFRACTION	98
1.8661-1.8927	0.3233	136	0.2761	6719	X-RAY DIFFRACTION	97
1.8927-1.921	0.3397	133	0.2598	6443	X-RAY DIFFRACTION	93
1.921-1.951	0.2312	137	0.225	6706	X-RAY DIFFRACTION	98
1.951-1.9829	0.2591	142	0.2124	6943	X-RAY DIFFRACTION	100
1.9829-2.0171	0.2705	140	0.2089	6857	X-RAY DIFFRACTION	100
2.0171-2.0538	0.306	132	0.223	6451	X-RAY DIFFRACTION	94
2.0538-2.0933	0.2712	136	0.2066	6670	X-RAY DIFFRACTION	96
2.0933-2.136	0.2399	141	0.1855	6915	X-RAY DIFFRACTION	100
2.136-2.1824	0.2378	141	0.1792	6875	X-RAY DIFFRACTION	99
2.1824-2.2332	0.2358	135	0.1835	6580	X-RAY DIFFRACTION	95
2.2332-2.289	0.2396	137	0.1798	6726	X-RAY DIFFRACTION	97
2.289-2.3509	0.2257	140	0.1743	6868	X-RAY DIFFRACTION	99
2.3509-2.42	0.2281	139	0.1729	6893	X-RAY DIFFRACTION	99
2.42-2.4981	0.2499	141	0.1706	6893	X-RAY DIFFRACTION	99
2.4981-2.5873	0.238	142	0.175	6932	X-RAY DIFFRACTION	99
2.5873-2.6909	0.2563	133	0.1837	6585	X-RAY DIFFRACTION	95
2.6909-2.8133	0.2409	139	0.1805	6829	X-RAY DIFFRACTION	99
2.8133-2.9615	0.2267	141	0.1798	6866	X-RAY DIFFRACTION	99
2.9615-3.1468	0.2564	140	0.1787	6860	X-RAY DIFFRACTION	99
3.1468-3.3895	0.2051	138	0.1725	6750	X-RAY DIFFRACTION	97
3.3895-3.73	0.1946	135	0.163	6630	X-RAY DIFFRACTION	95
3.73-4.2684	0.1954	137	0.1561	6725	X-RAY DIFFRACTION	96
4.2684-5.3726	0.171	141	0.1497	6938	X-RAY DIFFRACTION	99
5.3726-29.8167	0.2218	142	0.1806	6932	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	1.9359	0.2622	0.2208	2.1783	1.1783	2.1101	-0.1022	-0.0538	0.3	0.086	0.2638	-0.1483	-0.5154	-0.0113	0.008	0.2782	0.0561	0.0152	0.2199	0.0095	0.3162	6.8838	28.5836	-50.1517
2	0.9199	-0.1842	-0.1713	0.6051	0.0387	1.6467	0.0515	0.1714	0.0944	-0.0442	-0.0393	-0.0086	-0.124	0.0443	-0.0099	0.1562	-0.0109	0.0214	0.1467	0.023	0.2203	20.6457	18.4913	-60.2947
3	1.9638	0.4287	0.3987	2.1007	0.6149	2.0581	0.2284	-0.4735	0.0391	0.1404	-0.0885	-0.3227	-0.3145	1.1055	0.02	0.1433	0.0209	0.0023	0.4911	0.0295	0.2542	36.2522	13.2861	-48.9271
4	0.8561	0.1184	-0.9536	0.9098	0.2901	1.2987	-0.225	-0.2409	-0.3874	0.3008	-0.0887	0.0273	0.6761	0.368	-0.0117	0.2583	0.1406	0.0931	0.2122	0.0911	0.3378	26.4487	0.9548	-45.1689
5	1.4807	0.8728	-0.4025	2.4521	-0.3516	1.6823	0.1444	-0.1603	0.0711	0.1893	-0.1515	0.028	-0.2018	0.6573	-0.0063	0.163	-0.0473	0.0145	0.217	0.0089	0.1731	26.4199	16.8717	-46.994
6	1.0207	-0.1033	-0.3249	1.2593	0.3224	1.5128	-0.0704	0.0368	-0.0424	0.0135	-0.0661	0.0233	0.0779	0.0708	0.0031	0.1745	0.0124	0.0367	0.0971	0.0187	0.1943	16.4069	12.1314	-53.5427
7	0.965	-0.0215	-0.1848	0.3081	-0.265	1.9822	0.0072	0.1235	0.0503	-0.003	0.0121	0.0136	-0.0701	-0.2017	0.0111	0.1495	-0.0081	0.0156	0.1595	0.0253	0.2097	8.1697	17.6265	-56.847
8	2.5483	-0.2249	0.4974	1.4153	0.0147	2.0931	-0.0525	0.244	-0.3527	-0.2722	0.0719	-0.0256	0.2896	0.2447	0.0116	0.3329	0.0519	0.0614	0.2221	0.0056	0.286	22.9248	2.836	-66.1809
9	1.8918	0.9983	0.1073	4.5094	0.6234	2.8967	-0.1451	0.1686	0.0512	-0.1365	0.2048	-0.0216	-0.3781	-0.0262	-0.0549	0.1661	0.0038	-0.0038	0.2422	0.0624	0.2133	9.0551	23.4028	-65.9777
10	1.7319	0.3205	0.1081	3.971	-1.1612	2.6834	-0.0655	-0.1317	0.0394	-0.3006	0.0367	-0.1899	-0.3319	0.7029	0.0086	0.1573	-0.0805	-0.0146	0.3455	-0.0242	0.2323	65.9327	23.2249	-94.9142
11	1.0598	0.5677	-0.037	0.5895	-0.1001	2.2104	0.0335	-0.2143	0.0842	0.024	0.0325	0.0265	-0.3244	0.3535	-0.0338	0.1998	-0.0231	0.0054	0.2468	-0.0136	0.2075	57.8235	22.0385	-92.6031
12	1.1743	0.1067	-0.0787	1.2357	-0.2158	1.7733	-0.0212	-0.238	0.0553	0.1797	0.1714	0.1733	-0.4267	-0.1077	-0.006	0.2301	0.0576	0.0456	0.1683	0.0393	0.1938	39.4014	21.0913	-82.3639
13	1.2789	-0.6707	0.2594	0.6761	-0.481	1.0357	0.0097	0.3688	-0.1617	-0.0909	0.0339	0.2344	-0.0712	-0.9223	-0.0158	0.1649	-0.0235	-0.0066	0.4201	0.027	0.2253	30.9441	15.0018	-97.4105
14	1.0432	-0.1253	-0.7338	1.2661	-0.422	2.1203	-0.0169	0.0253	-0.0496	-0.0369	0.0696	0.0712	0.1315	-0.2648	0.031	0.1573	-0.0173	-0.0086	0.1353	0.0227	0.1742	40.8921	11.7127	-100.2697
15	0.9862	0.8994	0.1089	0.8493	-0.1688	1.6575	-0.0359	-0.0902	-0.0179	0.0559	0.0589	-0.1804	0.1081	0.2063	-0.0139	0.1638	0.0191	-0.0116	0.1221	-0.0056	0.1709	52.5644	15.9127	-96.196
16	1.1057	0.5863	-0.7215	1.5091	-0.2753	1.4558	-0.0612	-0.1201	-0.0992	0.0339	-0.02	-0.0155	0.3782	0.1931	0.0168	0.1899	0.0213	-0.02	0.1232	0.0337	0.1858	50.6158	8.8831	-91.8931
17	1.0738	-0.2131	0.1361	0.3096	0.1681	1.2989	-0.0157	-0.2592	0.0802	-0.0117	-0.0167	-0.1371	-0.1823	0.4602	0.0227	0.2181	-0.0537	-0.0196	0.3476	-0.0215	0.2114	62.0858	22.5119	-86.1903
18	2.8695	0.4052	0.4503	1.8384	0.1014	2.2289	0.0045	-0.6955	-0.2851	0.1625	-0.0342	0.0713	0.5145	-0.1054	0.0086	0.3032	-0.0017	0.0309	0.2645	0.0776	0.2594	43.7612	3.6913	-80.2101
19	1.4238	-0.7189	0.1975	4.0072	-0.3103	2.5793	0.025	-0.5063	0.0687	-0.0547	0.1244	0.0784	-0.5333	0.3618	0.0971	0.1443	-0.0574	-0.0432	0.4449	-0.0131	0.2257	58.4313	23.7049	-79.9092
20	3.128	-0.9683	0.4002	1.4799	-0.5418	1.1149	-0.0332	-0.0187	0.3387	0.0169	-0.0592	-0.1003	-0.5506	-0.0966	-0.0205	0.3337	0.0142	-0.0006	0.2376	-0.0089	0.2426	5.8925	31.8582	-93.5349
21	0.9811	0.2049	0.2898	0.3501	-0.2373	1.4859	0.0346	-0.219	-0.1459	-0.0107	-0.0289	0.0324	-0.0795	-0.1999	0.0248	0.1237	0.006	-0.0115	0.2241	0.0248	0.2221	-0.4699	14.8653	-85.4657
22	1.1291	-0.0582	-0.273	1.0545	-0.2621	1.6134	0.0727	0.2272	-0.3209	-0.1255	-0.1035	0.2158	0.1904	-0.4173	0.0545	0.1361	-0.0273	-0.025	0.1907	-0.0706	0.3346	-5.5899	6.4212	-99.9329
23	1.1648	-0.3335	0.0676	1.5483	-0.2091	1.6611	0.0433	0.0003	-0.2406	-0.0203	-0.0668	0.0009	0.0958	-0.0125	0.0112	0.1054	0.0198	-0.0135	0.1349	-0.0125	0.2376	7.0102	11.5525	-94.3288
24	1.2552	-0.0596	-0.0832	0.8903	0.2108	1.7357	0.0168	-0.2211	-0.1323	0.0886	-0.0609	-0.0339	-0.0639	0.092	0.0078	0.0971	-0.0051	0.0133	0.1745	0.034	0.1973	8.3534	16.7752	-82.9809
25	1.3039	-0.1448	-0.0773	0.8996	-0.4047	1.5929	-0.2872	0.0161	-0.3635	0.2084	0.0021	-0.2603	0.9484	0.4784	-0.1519	0.4419	0.1428	0.0703	0.2467	-0.0352	0.2228	57.759	3.1306	-113.8456
26	0.8127	-0.1082	-0.5885	0.6744	0.1666	2.3904	0.0135	0.2023	-0.0655	-0.1516	-0.0251	0.0408	0.0469	-0.221	-0.0061	0.2079	0.0001	-0.0191	0.1907	-0.0028	0.1774	46.2536	15.9418	-123.3619
27	2.0656	-0.5701	-0.2523	2.5319	-0.0198	0.5259	0.0287	-0.017	-0.0031	-0.1986	0.0458	0.4234	-0.4149	-0.9	0.0323	0.1593	0.1583	-0.0394	0.3509	0.0428	0.1952	32.3842	23.7261	-111.2991
28	0.0533	-0.1263	-0.149	0.9893	0.1132	0.5404	0.2944	0.0053	0.2389	0.1162	0.0242	-0.2139	-0.6111	0.0371	0.3132	0.3813	0.1574	0.0874	-0.5821	0.0338	0.2714	44.5134	34.0445	-107.729
29	1.2836	0.9495	-0.3764	1.6584	0.2242	1.7258	-0.1231	0.0613	-0.0035	-0.2507	0.1047	0.0041	-0.2238	-0.3757	-0.0035	0.15	-0.0023	-0.026	0.1719	0.0257	0.1542	41.2933	18.4094	-109.8331
30	0.5391	-0.7474	-0.3486	1.2366	-0.1118	1.5474	-0.0346	-0.01	0.0018	-0.3665	-0.0193	-0.1979	-0.1609	0.1709	-0.0255	0.2117	-0.0374	0.0074	0.102	-0.0103	0.1748	52.7557	17.6787	-113.3132
31	0.8587	0.2489	-0.5712	0.8922	-0.3019	2.5111	0.0175	0.0618	-0.0251	-0.1384	-0.0147	-0.0661	-0.0031	0.3181	-0.0074	0.2473	0.001	0.0322	0.146	-0.0097	0.175	56.3351	17.3584	-120.2422
32	0.0164	0.018	-0.1155	0.0327	-0.1542	0.6919	0.2401	0.2082	0.314	-0.3177	0.1004	0.0408	-0.789	-0.2759	0.8879	0.7466	0.2745	0.0802	0.0096	0.3371	0.0149	46.8747	31.7993	-128.8037
33	1.8343	1.2993	-0.1637	2.3653	-0.5038	1.2856	-0.1217	0.1569	-0.1618	0.0125	0.1586	-0.1481	0.6682	0.2693	0.0512	0.456	0.0051	0.0937	0.2047	-0.0576	0.2123	56.2293	8.9452	-129.497
34	2.0722	-0.1006	-0.4032	2.0915	0.7161	2.1953	-0.1791	-0.1066	-0.4101	0.1428	-0.0324	-0.1832	0.5186	0.2115	0.0894	0.3046	0.0195	0.0799	0.2498	0.027	0.3147	9.4004	2.404	-32.1442
35	0.9726	0.2233	-1.1284	0.4005	-0.2816	1.1689	0.1328	-0.495	-0.0511	0.2339	-0.1203	-0.0558	-0.203	0.575	0.0026	0.3171	-0.1016	-0.0169	0.3963	0.0005	0.2035	19.9972	15.0413	-22.6855
36	1.6331	0.0743	-0.1742	1.5096	-0.252	1.2297	0.2031	-0.3833	0.0624	0.124	-0.1993	-0.164	-0.2507	0.5707	0.0235	0.2147	-0.1271	0.008	0.3963	-0.0053	0.2061	29.6869	21.2816	-35.1208
37	1.0923	-0.0129	-1.028	0.4345	0.0821	1.8438	0.0931	-0.2868	0.0242	0.1429	-0.0854	0.1035	-0.1889	0.3269	0.023	0.2588	-0.0522	0.0321	0.1964	-0.02	0.1927	12.6591	16.4746	-27.2385
38	1.5405	0.7063	-0.4905	0.769	-0.5467	0.3825	0.0723	-0.5794	-0.0182	0.291	-0.0673	-0.1522	-0.2026	0.6321	0.0068	0.4815	-0.177	0.0422	0.4937	-0.0725	0.2651	18.2028	21.7398	-16.7718
39	2.0449	-0.6514	-0.211	2.4456	-0.946	2.1346	-0.0403	0.1597	-0.5399	0.0035	0.0184	0.4228	0.4156	0.5629	0.0456	0.2395	0.0836	0.0198	0.3849	-0.0266	0.2905	15.3316	11.0521	-115.4714
40	0.9551	0.0216	-0.376	0.1173	-0.251	0.856	0.0809	0.6437	0.0177	-0.1283	-0.1335	-0.0162	-0.0855	0.0728	-0.0035	0.2524	0.0545	-0.0287	0.4334	-0.0341	0.2074	3.1598	21.8481	-120.2935
41	1.257	-0.0188	0.0631	1.0696	-0.6691	1.9538	0.063	0.3305	-0.1948	-0.2099	-0.0142	0.1929	0.1448	-0.5737	0.0263	0.1859	0.0148	-0.0606	0.4	-0.0784	0.2505	-11.0247	15.7066	-113.925
42	1.3596	-0.1201	-0.1701	0.5105	-0.4055	1.6056	0.0456	0.459	-0.032	-0.0889	-0.0984	0.0788	-0.203	-0.0929	-0.0218	0.2241	0.0577	-0.017	0.3294	-0.0325	0.1701	5.2562	22.3758	-118.033
43	2.2578	-0.5692	-0.7098	0.3568	0.109	1.1418	0.1126	0.5953	0.0455	-0.2675	-0.0608	0.0813	-0.0363	-0.4458	-0.0558	0.392	0.1272	-0.0822	0.6011	0.026	0.242	-2.7462	25.9326	-127.5346
44	1.2398	0.1951	0.3871	1.228	0.3678	1.0832	0.0806	-0.1769	0.1008	0.6485	-0.0978	-0.0553	-1.3393	-0.3999	-0.0222	0.7888	0.081	-0.0622	0.4562	0.03	0.2911	60.8505	31.6278	-52.1044
45	0.6901	-0.2687	0.4219	0.5836	-0.1083	2.1853	-0.0389	0.0281	0.023	0.0636	-0.0396	-0.0714	-0.0908	0.2931	-0.0079	0.2252	0.0206	-0.0211	0.481	0.0083	0.2194	67.4976	14.9302	-60.4944
46	2.5834	0.385	1.2141	2.9226	-0.2884	1.4135	0.086	-0.1428	-0.1973	0.3778	0.0515	-0.4359	1.0831	1.1752	0.0423	0.503	0.3373	-0.0807	0.855	0.0177	0.2574	79.3925	4.2056	-48.3178
47	1.4591	-0.0078	-1.279	0.2557	-0.3948	1.769	0.2139	-0.2841	-0.5412	0.2207	-0.4765	0.2168	1.0979	0.0567	0.0748	0.805	-0.1064	-0.0498	0.3063	0.0284	0.3426	65.1876	-1.1464	-42.8811
48	2.2092	0.6844	-0.2505	1.2889	-0.0281	1.658	-0.0632	-0.1453	0.0676	-0.1312	-0.0182	-0.137	0.4057	0.6232	-0.0018	0.2686	-0.0518	-0.0348	0.5351	0.0467	0.207	72.5873	12.5275	-47.0221
49	0.7335	-0.3385	0.1227	1.0169	0.1923	3.248	-0.0244	0.0356	-0.0098	0.0149	-0.0116	-0.0591	-0.3078	-0.6063	-0.0169	0.2718	-0.0348	-0.0435	0.3389	0.0186	0.1922	58.6128	16.8179	-55.2876
50	1.8586	0.1104	0.4129	0.4588	0.1012	1.2297	0.2413	0.2822	-0.6181	0.0466	-0.017	0.0472	1.2873	0.0076	-0.0801	0.8744	-0.0395	-0.1121	0.3089	-0.0391	0.2774	61.5965	-0.3866	-64.0682
51	1.0867	0.3963	0.8269	1.8436	0.3727	2.0723	0.1062	0.2921	0.0484	-0.0717	-0.1733	-0.0857	-0.783	-0.3508	0.2011	0.2924	0.0715	-0.1032	0.4333	0.0025	0.1713	59.6545	24.1316	-66.9984
52	1.6777	0.0755	0.632	3.5949	2.2976	2.9567	0.0518	-0.0429	-0.073	0.0504	-0.0153	0.1398	-0.1832	-0.5253	0.0275	0.3091	0.092	-0.0462	0.8336	-0.0535	0.3696	48.911	16.7516	-30.6726
53	1.0301	-0.1651	-0.4155	0.1343	0.5085	1.7172	-0.0726	-0.2855	-0.1065	0.2668	-0.0125	-0.2308	-0.2431	-0.6584	-0.0143	0.4508	0.06	-0.0778	0.5535	-0.0265	0.2752	57.0175	15.874	-28.812
54	1.1037	-0.1505	-0.135	2.2323	-0.0558	1.8296	-0.0876	-0.0792	0.0769	0.5218	0.0472	-0.2632	0.0322	1.1405	0.0087	0.423	-0.05	-0.1201	0.7141	0.0157	0.2847	76.1204	16.5852	-19.3369
55	1.0567	0.2191	-0.8596	1.4649	0.2734	0.8717	0.1813	-0.0968	-0.4328	0.589	-0.2232	-0.1436	0.9887	0.8156	0.044	0.6314	0.205	-0.0893	0.5895	0.0187	0.3236	75.0489	6.3344	-20.069
56	1.5302	0.4084	-0.1783	1.9446	-0.0226	2.257	-0.025	-0.0434	-0.0261	-0.0438	0.0334	-0.2355	-0.2141	1.303	0.0048	0.3673	-0.0847	-0.0786	0.6529	0.0141	0.265	77.9953	18.1069	-37.5142
57	1.433	0.4524	0.188	1.232	0.5811	1.5182	-0.0317	-0.2271	0.2603	0.0644	-0.0401	0.1136	-0.51	-0.0376	-0.0655	0.4419	-0.0582	-0.0451	0.3793	-0.0006	0.2526	66.2665	22.5517	-30.2454
58	1.145	-0.1319	-0.798	1.0681	-0.1433	1.6456	0.0477	-0.531	-0.0059	0.0162	-0.2262	0.0111	-0.2934	-0.5017	-0.0376	0.4425	-0.084	-0.0576	0.6093	0.0123	0.2193	57.1177	17.2189	-28.06
59	1.1522	0.3052	-0.1696	0.6733	-0.1089	1.016	0.1276	-0.1881	0.0085	0.0948	-0.0783	-0.1178	-0.7574	0.1438	-0.0451	0.6083	-0.1164	-0.0209	0.6218	-0.0846	0.3297	65.7748	26.1163	-18.5413

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 25 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 26 through 93 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 94 through 110 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 111 through 128 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 129 through 155 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 156 through 191 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 192 through 232 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 233 through 250 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 251 through 264 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 2 through 14 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 15 through 51 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 52 through 93 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 94 through 110 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 111 through 155 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 156 through 172 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 173 through 204 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 205 through 232 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 233 through 250 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 251 through 264 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 2 through 25 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 26 through 93 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 94 through 154 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 155 through 204 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 205 through 264 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 2 through 25 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 26 through 93 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 94 through 110 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 111 through 128 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 129 through 155 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 156 through 173 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 174 through 232 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 233 through 250 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 251 through 264 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 2 through 25 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 26 through 84 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 85 through 155 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 156 through 232 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 233 through 264 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 2 through 25 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 26 through 64 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 65 through 155 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 156 through 232 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 233 through 264 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 2 through 25 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 26 through 93 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 94 through 110 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 111 through 128 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 129 through 155 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 156 through 232 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 233 through 250 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 251 through 264 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 2 through 14 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 15 through 51 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 52 through 75 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 76 through 93 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 94 through 155 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 156 through 191 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 192 through 221 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 222 through 264 )

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