PDB-6qxg: Crystal structure of His-tag human thymidylate synthase (HT-hTS) ...

ID or keywords:

Entry

Database: PDB / ID: 6qxg

Title

Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with FdUMP

Components

Thymidylate synthase

Keywords

TRANSFERASE / human thymidylate synthase / folate pathway / inhibitor / FdUMP

Function / homology

Function and homology information

thymidylate synthase / Interconversion of nucleotide di- and triphosphates / sequence-specific mRNA binding / folic acid binding / thymidylate synthase activity / tetrahydrofolate interconversion / dTMP biosynthetic process / dTTP biosynthetic process / DNA biosynthetic process / G1/S-Specific Transcription ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.08 Å

Authors

Pozzi, C. / Mangani, M.

Funding support

1items

Citation

Journal: Molecules / Year: 2019
Title: Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities.
Authors: Pozzi, C. / Ferrari, S. / Luciani, R. / Tassone, G. / Costi, M.P. / Mangani, S.

History

Deposition	Mar 7, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 10, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jul 10, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.2	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6qxg.cif.gz	364.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6qxg.ent.gz	303.6 KB	Display	PDB format
PDBx/mmJSON format	6qxg.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qx/6qxg ftp://data.pdbj.org/pub/pdb/validation_reports/qx/6qxg	HTTPS FTP

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Related structure data

Related structure data	6qxhC 6qxsC 6qyaC 1hwyS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6qxh-1 3hb8-3 5noo-2 6qxh-2 3gg5-2 5h39-d 3ihi-d 5x5d-1 5x5a-1 3gg5-1 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	#233 - May 2019 S-Nitrosylated Hemoglobin similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #34 - Oct 2002 Dihydrofolate Reductase similarity (1)

Deposited unit

A: Thymidylate synthase

B: Thymidylate synthase

C: Thymidylate synthase

hetero molecules

113 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Thymidylate synthase

B: Thymidylate synthase

hetero molecules

defined by author&software
Evidence: gel filtration
75 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Thymidylate synthase

hetero molecules

C: Thymidylate synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	103.220, 61.980, 169.363
Angle α, β, γ (deg.)	90.00, 98.96, 90.00
Int Tables number	5
Space group name H-M	I121

#1: Protein	Thymidylate synthase / TSase Mass: 37168.453 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TYMS, TS, OK/SW-cl.29 / Plasmid: pQE80L / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P04818, thymidylate synthase
#2: Chemical	ChemComp-UFP / 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE Type: DNA linking / Mass: 326.172 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₉H₁₂FN₂O₈P
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 413 / 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: 2.4 Å³/Da / Density % sol: 48.74 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 27-30 % wt/vol PEG4000, 30 mM ammonium sulfate and 0.1 M TRIS, pH 9

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 29, 2015
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97625 Å / Relative weight: 1
Reflection	Resolution: 2.08→33.37 Å / Num. obs: 63324 / % possible obs: 99.4 % / Observed criterion σ(I): 2 / Redundancy: 4.5 % / B_iso Wilson estimate: 37.05 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.091 / R_pim(I) all: 0.048 / R_rim(I) all: 0.103 / Net I/σ(I): 7.5
Reflection shell	Resolution: 2.08→2.19 Å / Redundancy: 4.5 % / R_merge(I) obs: 0.544 / Mean I/σ(I) obs: 2 / Num. unique obs: 9136 / CC_1/2: 0.851 / R_pim(I) all: 0.287 / R_rim(I) all: 0.617 / % possible all: 98.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1HWY

1hwy

Resolution: 2.08→32.36 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.949 / SU B: 10.979 / SU ML: 0.149 / Cross valid method: THROUGHOUT / ESU R: 0.189 / ESU R Free: 0.168

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2248	3181	5.1 %	RANDOM
R_work	0.181	-	-	-
obs	0.18326	59309	97.86 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 82.927 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.14 Å²	0 Å²	-0.06 Å²
2-	-	0.19 Å²	0 Å²
3-	-	-	-0.04 Å²

Refine analyze

Luzzati coordinate error obs: 0.305 Å

Refinement step

Cycle: LAST / Resolution: 2.08→32.36 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6786	0	68	413	7267

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.012	7036
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	2.01	1.651	9547
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.282	5	856
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.439	21.394	373
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.199	15	1134
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.412	15	51
X-RAY DIFFRACTION	r_chiral_restr	0.137	0.2	888
X-RAY DIFFRACTION	r_gen_planes_refined	0.012	0.02	5438
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	2.609	1.45	3433
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	4.214	2.153	4286
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.086	1.737	3603
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	14.935	20.265	10456
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.08→2.134 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.303	243	-
R_work	0.277	4378	-
obs	-	-	98.68 %

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	2.2214	-0.7319	-2.1589	0.32	0.5524	2.5943	0.0223	0.1512	0.2432	-0.0044	-0.0437	-0.0212	-0.1245	-0.0702	0.0214	0.9355	0.0765	-0.1198	0.7251	-0.0282	0.918	31.3283	-16.7735	16.0875
2	4.4723	0.0848	-1.8222	8.5325	-8.1612	8.4845	-0.3085	0.6519	-0.3983	0.0473	-0.0685	-0.211	0.0675	-0.1759	0.377	0.9069	-0.0183	-0.0164	0.9135	-0.1456	0.7252	45.555	-27.659	7.726
3	1.654	-0.4795	-0.4453	0.2747	0.5609	1.6162	0.04	0.275	0.1918	-0.0681	-0.0722	0.0549	-0.1637	-0.13	0.0322	0.9304	0.0482	-0.0687	0.7202	-0.0886	0.8427	37.9067	-23.105	19.8627
4	1.3237	-0.1329	2.0478	0.979	0.1779	3.3689	0.2558	-0.2517	0.112	-0.0313	-0.3735	-0.0685	0.3844	-0.7216	0.1178	0.8288	-0.0672	-0.0653	0.8758	-0.0571	0.8581	23.2188	-29.6489	25.8413
5	2.0423	-1.6041	1.0559	1.9402	-0.1048	1.3292	0.112	-0.3264	-0.0788	0.1199	0.1147	0.0058	0.3761	-0.2572	-0.2268	1.161	-0.1429	-0.1489	0.6155	0.0139	0.7961	31.1111	-43.7521	32.6229
6	4.3507	-3.2669	-0.9105	2.8174	-0.0382	1.7161	0.6991	0.1016	0.4611	-0.977	-0.0588	0.0028	0.8578	-0.244	-0.6403	1.2884	-0.0932	-0.1757	0.5082	-0.0973	0.8025	34.6404	-47.0293	21.8316
7	0.9025	-1.312	-1.3601	3.8738	4.1288	5.1252	0.3732	-0.084	0.3226	0.032	-0.0374	-0.1567	1.0254	0.0717	-0.3358	1.5936	0.0622	-0.0654	0.2353	-0.0158	0.6048	43.5963	-52.8474	23.7482
8	2.4734	0.0368	0.8781	0.3863	0.8493	2.1579	0.2736	-0.136	0.3799	0.0888	-0.0125	-0.1895	0.4561	-0.1557	-0.2611	1.1772	-0.0179	-0.0808	0.5946	-0.0533	0.7841	40.596	-40.1783	34.2604
9	0.3282	-1.0618	0.2651	6.4053	0.4875	0.8949	0.1171	-0.131	0.1089	0.0149	-0.1049	-0.2716	0.2923	-0.202	-0.0122	1.0888	0.0001	-0.0464	0.6472	-0.0073	0.8069	43.7093	-45.3914	40.1062
10	0.3322	-0.1003	-0.8275	2.0738	0.2714	2.1128	0.0136	-0.0503	0.0865	0.117	0.1475	-0.1751	0.1848	-0.0325	-0.1611	0.9227	0.0213	-0.0642	0.8271	-0.1366	0.7999	40.7232	-26.282	43.8219
11	23.0134	6.6881	23.8487	4.6246	6.0117	25.0476	0.6974	2.0547	2.1025	0.5323	-2.6935	1.1037	0.7468	3.278	1.9961	0.9055	-0.1672	0.1132	4.2264	-0.4171	0.2828	50.8617	-41.1314	30.78
12	2.6851	-3.7707	-1.7574	10.8228	0.6737	1.7511	0.0875	-0.0234	-0.0928	-0.1642	-0.1307	0.1162	0.0207	-0.0313	0.0433	0.8743	0.0131	-0.0247	0.7936	-0.0421	0.8266	42.832	-37.4125	25.4425
13	1.064	0.7009	0.2521	0.7328	0.6456	2.2521	0.1208	-0.0913	-0.0177	-0.0126	0.131	0.0353	0.0702	0.0263	-0.2519	0.9009	0.0403	-0.0376	0.7064	-0.0934	0.8454	37.2432	-23.3245	31.744
14	0.5029	0.2429	0.5475	0.1344	0.3645	1.5777	0.0447	-0.0084	0.0221	-0.0443	-0.0035	0.0403	0.0896	-0.2022	-0.0412	0.9223	0.025	-0.0716	0.7471	-0.0856	0.8432	32.1534	-26.2067	26.4388
15	0.2475	0.4708	-0.6826	1.6672	0.0538	4.9136	0.0497	-0.1072	0.0944	-0.2207	-0.2704	0.2709	-0.1817	-0.0395	0.2207	0.7677	0.1217	-0.0869	0.8926	-0.0447	0.8515	20.7508	-21.5493	17.6566
16	0.2244	0.5992	0.3442	1.6247	0.9241	0.5558	0.1132	-0.0293	0.0247	0.2163	-0.0735	-0.0476	0.2382	-0.1629	-0.0397	0.8217	-0.0996	0.0427	0.9031	0.0176	0.7713	21.9844	-32.4745	43.4463
17	6.283	-0.4842	-1.7082	1.821	-1.7328	2.4154	-0.0264	-0.4191	-0.2284	0.004	0.2828	0.3005	0.03	-0.1737	-0.2565	0.8703	-0.0795	-0.0217	0.8543	0.0563	0.7954	22.0548	-37.6799	40.5289
18	5.4777	-7.3409	6.4842	10.3645	-7.9902	8.7439	-0.1227	-0.1651	-0.0984	0.3325	0.0462	0.3414	-0.2033	-0.2792	0.0765	0.7634	-0.1083	0.0159	0.9361	-0.0292	0.8234	16.829	-30.4781	34.0084
19	0.4698	0.8101	-1.0895	2.1013	0.0267	8.1019	-0.0694	0.021	0.0277	-0.1638	0.0049	0.2749	-0.1589	-0.3379	0.0645	0.7822	0.0445	-0.0884	0.9529	-0.0792	0.8306	16.8578	-27.5879	18.217
20	5.663	-3.9418	-6.1796	2.7565	4.3259	6.8069	-0.3848	-0.2783	-0.3533	0.2121	0.1082	0.2392	0.2707	0.1926	0.2766	0.7447	0.016	-0.0741	0.8995	-0.0116	0.9509	29.4049	-34.8904	11.2069
21	3.6729	0.4212	-3.0407	0.1942	-0.7282	3.8845	-0.0408	0.1338	0.5592	0.0484	0.0599	0.0956	-0.0603	-0.0164	-0.0191	0.9444	-0.0023	-0.0258	0.5469	-0.081	1.0593	45.2016	-3.3074	28.5185
22	0.5841	-2.0115	1.184	12.6097	-7.2749	4.2042	0.2057	-0.3049	0.0539	0.4715	-0.3158	-0.1062	-0.2956	0.1153	0.1101	0.9594	0.056	-0.0195	0.8223	-0.26	0.8016	43.6522	-11.4478	48.2376
23	1.3009	-0.1601	-1.1176	0.0481	0.3587	3.7191	-0.1977	0.068	0.4121	-0.053	0.0071	0.0515	-0.2093	-0.1074	0.1906	0.9404	0.0184	-0.0236	0.6331	-0.1224	0.9169	46.2581	-11.1424	30.2069
24	0.3242	-0.6435	0.7966	1.5253	-1.9968	2.818	-0.1777	0.1587	-0.0218	0.1485	-0.2199	-0.0114	-0.1921	0.4308	0.3975	0.8795	-0.1724	-0.074	0.7281	-0.0191	0.9223	59.5168	-4.8542	25.1689
25	2.4254	-1.9812	0.1522	8.1669	-2.1417	0.6396	0.014	-0.0574	0.0366	0.2213	-0.1149	-0.1533	-0.0886	0.1133	0.1009	0.8299	-0.0496	-0.0663	0.8643	-0.1021	0.8375	66.4867	-12.131	32.419
26	0.4941	0.7853	-0.4192	1.2855	-0.5469	0.8455	-0.0444	0.0462	-0.0426	-0.0227	0.0648	-0.1355	0.0259	0.1423	-0.0204	0.8063	0.0527	-0.0817	0.9081	-0.1404	0.8472	67.5284	-23.5983	36.7792
27	2.5962	1.0912	-1.7769	1.3307	-3.0451	7.2931	0.0808	-0.1498	0.1221	0.1898	-0.1111	0.0104	-0.3921	0.3518	0.0304	0.8266	0.0108	-0.0968	0.8691	-0.1651	0.8167	67.7171	-17.7374	44.3853
28	5.356	0.624	0.2294	8.889	0.1809	0.0166	-0.0672	-0.3547	0.1428	-0.1494	0.003	0.2007	0.0059	0.0207	0.0642	0.7856	0.0516	-0.0101	0.9471	-0.0546	0.7822	59.7284	-23.9795	54.7586
29	1.0847	-0.2403	0.9733	0.149	0.2071	2.8213	0.0726	-0.103	-0.0916	-0.0693	0.0802	0.0344	0.0821	0.2687	-0.1528	0.8867	0.127	-0.0846	0.8218	-0.0967	0.864	62.6961	-30.7347	42.0766
30	0.9233	-0.8925	1.7465	1.0261	-1.9636	3.8191	0.0786	0.164	-0.3025	-0.0069	0.056	0.0594	0.0253	0.1247	-0.1346	0.8802	0.193	-0.0635	0.8127	-0.1661	0.8623	63.6549	-34.9654	30.637
31	2.1211	-1.563	-0.6604	1.1825	0.6465	1.0976	0.1814	0.0411	-0.2071	-0.018	0.0375	0.0869	0.3027	0.2185	-0.219	0.9742	0.0436	-0.0787	0.742	-0.1586	0.825	53.1784	-30.9915	21.1875
32	2.9464	-0.3669	1.6053	1.4799	0.0445	0.9403	0.2563	0.0407	-0.2262	-0.0777	-0.0246	0.0519	0.0981	0.1365	-0.2317	0.9088	0.0697	-0.0777	0.8265	-0.1911	0.8415	53.7187	-27.8932	42.5033
33	1.301	-0.4767	-1.3835	0.2909	1.1003	4.6753	0.0141	0.1556	0.1102	0.0328	0.079	-0.0332	0.1141	0.2099	-0.0932	0.8928	0.0244	-0.0067	0.7628	-0.1056	0.8292	51.5013	-22.1497	22.4145
34	1.4684	-0.1571	-0.2061	0.2715	0.6093	1.4179	-0.1475	0.0165	0.1314	0.0085	0.0135	0.0676	-0.0629	0.2135	0.134	0.9294	-0.011	-0.0239	0.7286	-0.1206	0.8685	55.0094	-14.9385	28.0709
35	0.5934	0.822	-1.7802	8.1529	-6.906	8.3685	0.5153	-0.3868	0.2366	0.0732	-0.1469	-0.1043	-0.9072	0.8513	-0.3684	0.9831	-0.1968	0.0614	0.7408	-0.1791	0.8517	49.0544	2.1367	40.2391
36	3.3538	-3.8518	-0.3706	8.7871	3.3534	2.0185	0.1149	-0.0579	-0.1923	-0.2897	-0.1728	0.3105	-0.2027	-0.0892	0.0579	0.9259	-0.0514	0.0621	0.7129	-0.0616	0.899	52.059	5.5651	29.9298
37	0.0068	0.0452	0.0728	0.433	0.8334	1.8748	-0.0957	-0.0269	0.0135	-0.3368	0.0358	0.2037	-0.6422	0.6263	0.0599	0.8174	-0.1736	0.0288	0.8816	-0.1525	0.8665	66.325	-9.3951	19.4144
38	2.2625	-2.1195	-2.1276	6.3565	3.3152	2.4101	0.1266	-0.1365	-0.0846	-0.1586	-0.1153	-0.2868	-0.0756	0.1282	-0.0113	0.733	0.0885	0.0196	0.9358	-0.0616	0.8518	72.4477	-21.7875	23.5724
39	6.0026	-2.8596	-3.8562	7.9437	3.2174	2.7868	0.0973	-0.6215	0.1781	-0.612	-0.0119	0.3913	-0.1734	0.4452	-0.0855	0.7649	-0.1296	0.0175	0.851	-0.1157	0.8717	65.2099	-1.7878	24.3618
40	4.039	2.7177	10.8941	1.8318	7.3383	29.4054	-0.0914	0.2297	0	-0.0897	0.1136	0.0008	-0.3038	0.4985	-0.0222	0.7991	-0.0835	0.0543	0.9202	0.0511	0.8176	58.5291	1.1389	38.9724
41	7.295	-3.2752	-0.0496	1.6709	0.3807	0.6519	-0.1984	-0.0464	0.0414	0.2495	0.0218	0.0584	0.3451	-0.0605	0.1766	0.8913	0.0077	0.0028	0.8445	0.0042	0.814	44.1192	-25.6122	72.3784
42	8.0496	-2.8991	-1.9508	2.7379	-0.7781	1.9172	-0.1442	0.1591	-0.1803	0.0429	-0.0759	0.2089	0.1993	0.0181	0.2201	0.8307	-0.1016	0.0021	0.8852	-0.0874	0.7991	30.8342	-24.9825	72.0004
43	0.7081	-2.5916	-0.7417	12.7461	3.1994	0.8498	0.1293	0.1881	-0.0589	-0.3505	-0.1344	-0.1304	-0.1171	-0.1386	0.0051	0.8175	-0.0286	-0.0275	0.9378	-0.0017	0.7769	21.986	-14.6217	69.5046
44	0.6532	-0.4498	1.2934	7.7295	0.8744	3.0848	-0.0976	0.1118	0.1741	-0.2263	-0.37	-0.0662	-0.0541	-0.0591	0.4676	0.7552	-0.0914	-0.129	1.1121	-0.0378	0.7598	24.9078	-12.0222	66.5293
45	3.0563	-0.4204	-0.4113	0.1211	0.2327	0.5896	-0.1876	0.132	-0.1457	0.0409	0.0452	0.028	0.1567	0.016	0.1424	0.8237	-0.0122	-0.0281	0.9005	-0.0184	0.8135	42.984	-18.5198	78.7855
46	1.8442	0.6927	2.4812	0.2729	0.8924	3.5051	0.0148	0.0301	0.1385	-0.0611	-0.0247	0.1191	0.1753	0.3387	0.0099	0.7955	-0.0235	0.0164	0.9055	-0.0296	0.836	49.656	-18.6196	65.0148
47	0.7341	-1.1582	-0.3488	2.0405	0.1572	1.1189	0.0086	0.0562	0.0007	-0.0595	-0.0958	0.0522	-0.1328	0.4178	0.0872	0.8034	-0.1695	-0.0287	0.9955	0.1793	0.7775	49.8427	-0.6312	65.655
48	7.3426	0.9095	-2.6467	3.3759	-0.1591	0.9642	0.1436	0.2049	0.2518	-0.1624	-0.0384	0.1549	-0.0414	-0.0603	-0.1052	0.8862	-0.114	-0.0332	0.9725	0.1499	0.6626	46.1696	1.4605	58.989
49	3.4888	-5.8853	0.5211	9.9787	-0.876	0.0841	0.3467	0.2088	-0.2511	-0.7473	-0.293	0.5742	0.0403	0.1031	-0.0537	0.8064	0.0124	-0.1488	1.016	0.2121	0.7834	34.7688	6.8969	58.76
50	0.653	-1.9901	-1.3536	9.0367	5.4365	3.3989	0.1785	-0.039	-0.0764	0.1128	-0.0914	-0.1681	-0.1498	-0.0589	-0.0871	0.8142	0.0007	-0.0391	0.8427	0.0697	0.8369	30.2307	12.9264	62.5561
51	0.7467	0.0483	0.5756	0.1172	-0.2269	1.3883	-0.0475	0.3086	0.1235	0.1499	0.2022	0.0898	-0.1178	0.0529	-0.1547	0.9058	-0.0403	-0.0418	0.7915	0.1393	0.8773	42.5492	8.5803	71.9304
52	8.1934	1.4189	1.0018	3.0786	-2.5959	2.8354	-0.0789	0.4667	0.5378	-0.0374	0.1507	0.1911	-0.0018	0.0352	-0.0717	0.9305	-0.135	0.0761	0.6953	0.0876	0.8718	45.6703	16.3085	68.0594
53	3.0232	-0.5348	2.1906	2.1617	-1.5253	2.252	-0.3201	-0.0174	0.3087	0.0013	0.0618	-0.1453	-0.0762	0.0626	0.2583	0.8971	-0.1007	-0.0145	0.7622	0.0254	0.8957	49.0173	11.3002	79.021
54	3.2995	-1.5529	1.9651	1.3579	-2.3768	4.6032	0.1994	-0.2032	0.2878	-0.0024	0.0058	-0.0196	-0.1834	0.3123	-0.2052	0.8047	-0.1118	-0.0333	0.8775	-0.1274	0.8415	56.2527	-1.5993	87.0744
55	0.8349	-0.4544	0.0707	0.4249	-0.1185	0.2758	0.0781	-0.0697	0.1384	-0.0579	0.0775	0.0541	-0.0609	0.1622	-0.1555	0.8446	-0.0209	-0.0219	0.8614	0.0194	0.8448	42.2619	-1.8084	80.8385
56	0.881	0.304	-0.0366	0.2092	0.2719	0.7799	0.0465	0.1097	-0.0265	-0.0164	0.0405	-0.0297	-0.0639	0.019	-0.087	0.832	-0.011	-0.0478	0.917	0.0036	0.7829	44.8657	-12.2632	74.0439
57	9.8339	-3.5603	-1.9668	1.557	0.2291	1.3584	-0.0034	0.1838	-0.356	-0.0734	-0.1045	0.0059	0.1214	-0.1849	0.1079	0.882	-0.0638	-0.018	0.8254	-0.0456	0.8144	38.1259	-26.9596	61.5427
58	2.0479	0.426	1.1509	0.1446	0.3181	0.7638	-0.101	0.298	-0.0059	0.0906	0.2383	-0.0534	0.0627	0.4218	-0.1374	0.8483	-0.124	0.0514	0.9683	-0.0822	0.7797	60.561	-9.0273	68.4584
59	6.2267	5.4662	2.3772	5.3056	1.0467	3.0681	-0.1012	0.3223	-0.2035	-0.1686	0.2519	-0.1546	-0.0117	0.1422	-0.1507	0.8097	-0.0414	0.0286	0.9459	-0.1264	0.7677	54.8899	-20.3083	61.2517
60	10.7715	-8.3734	-0.7456	6.6183	1.1294	3.1636	0.1229	0.1151	0.6808	-0.0633	-0.1247	-0.6136	-0.0699	-0.3358	0.0019	0.8957	-0.0072	0.0233	0.8271	-0.0988	0.8433	37.6915	-16.8817	56.4174

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	26 - 44
2	X-RAY DIFFRACTION	2	A	45 - 49
3	X-RAY DIFFRACTION	3	A	50 - 68
4	X-RAY DIFFRACTION	4	A	69 - 87
5	X-RAY DIFFRACTION	5	A	88 - 104
6	X-RAY DIFFRACTION	6	A	105 - 117
7	X-RAY DIFFRACTION	7	A	118 - 130
8	X-RAY DIFFRACTION	8	A	131 - 140
9	X-RAY DIFFRACTION	9	A	141 - 160
10	X-RAY DIFFRACTION	10	A	161 - 182
11	X-RAY DIFFRACTION	11	A	183 - 189
12	X-RAY DIFFRACTION	12	A	190 - 196
13	X-RAY DIFFRACTION	13	A	197 - 221
14	X-RAY DIFFRACTION	14	A	222 - 265
15	X-RAY DIFFRACTION	15	A	266 - 279
16	X-RAY DIFFRACTION	16	A	280 - 289
17	X-RAY DIFFRACTION	17	A	290 - 294
18	X-RAY DIFFRACTION	18	A	295 - 300
19	X-RAY DIFFRACTION	19	A	301 - 306
20	X-RAY DIFFRACTION	20	A	307 - 312
21	X-RAY DIFFRACTION	21	B	26 - 45
22	X-RAY DIFFRACTION	22	B	46 - 51
23	X-RAY DIFFRACTION	23	B	52 - 68
24	X-RAY DIFFRACTION	24	B	69 - 78
25	X-RAY DIFFRACTION	25	B	79 - 87
26	X-RAY DIFFRACTION	26	B	88 - 99
27	X-RAY DIFFRACTION	27	B	100 - 115
28	X-RAY DIFFRACTION	28	B	116 - 123
29	X-RAY DIFFRACTION	29	B	124 - 149
30	X-RAY DIFFRACTION	30	B	150 - 166
31	X-RAY DIFFRACTION	31	B	167 - 182
32	X-RAY DIFFRACTION	32	B	183 - 196
33	X-RAY DIFFRACTION	33	B	197 - 215
34	X-RAY DIFFRACTION	34	B	216 - 259
35	X-RAY DIFFRACTION	35	B	260 - 267
36	X-RAY DIFFRACTION	36	B	268 - 272
37	X-RAY DIFFRACTION	37	B	273 - 285
38	X-RAY DIFFRACTION	38	B	286 - 296
39	X-RAY DIFFRACTION	39	B	297 - 304
40	X-RAY DIFFRACTION	40	B	305 - 311
41	X-RAY DIFFRACTION	41	C	26 - 36
42	X-RAY DIFFRACTION	42	C	37 - 44
43	X-RAY DIFFRACTION	43	C	45 - 49
44	X-RAY DIFFRACTION	44	C	50 - 57
45	X-RAY DIFFRACTION	45	C	58 - 68
46	X-RAY DIFFRACTION	46	C	69 - 80
47	X-RAY DIFFRACTION	47	C	81 - 98
48	X-RAY DIFFRACTION	48	C	99 - 109
49	X-RAY DIFFRACTION	49	C	110 - 118
50	X-RAY DIFFRACTION	50	C	119 - 125
51	X-RAY DIFFRACTION	51	C	126 - 146
52	X-RAY DIFFRACTION	52	C	147 - 152
53	X-RAY DIFFRACTION	53	C	153 - 160
54	X-RAY DIFFRACTION	54	C	161 - 174
55	X-RAY DIFFRACTION	55	C	175 - 205
56	X-RAY DIFFRACTION	56	C	206 - 262
57	X-RAY DIFFRACTION	57	C	263 - 273
58	X-RAY DIFFRACTION	58	C	274 - 296
59	X-RAY DIFFRACTION	59	C	297 - 304
60	X-RAY DIFFRACTION	60	C	305 - 312

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