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

ID or keywords:

Entry

Database: PDB / ID: 6qxh

Title

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

Components

Thymidylate synthase

Keywords

TRANSFERASE / human thymidylate synthase / folate pathway / substrate / dUMP

Function / homology

Function and homology information

uracil metabolic process / response to organophosphorus / intestinal epithelial cell maturation / response to folic acid / Interconversion of nucleotide di- and triphosphates / thymidylate synthase / response to vitamin A / sequence-specific mRNA binding / cartilage development / tetrahydrofolate interconversion ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.04 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	6qxh.cif.gz	364 KB	Display	PDBx/mmCIF format
PDB format	pdb6qxh.ent.gz	300.1 KB	Display	PDB format
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Others	Other downloads

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Validation report

Summary document	6qxh_validation.pdf.gz	1.3 MB	Display	wwPDB validaton report
Full document	6qxh_full_validation.pdf.gz	1.3 MB	Display
Data in XML	6qxh_validation.xml.gz	33.8 KB	Display
Data in CIF	6qxh_validation.cif.gz	47.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qx/6qxh ftp://data.pdbj.org/pub/pdb/validation_reports/qx/6qxh	HTTPS FTP

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Related structure data

Related structure data	6qxgC 6qxsC 6qyaC 1hwyS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6qxg-1 5x5d-1 3hb8-3 3ihi-d 5x66-3 2tsr-2 6y08-d 5x5d-2 4e5o-2 6qyq-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
75.2 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)	182.110, 61.590, 101.100
Angle α, β, γ (deg.)	90.00, 115.38, 90.00
Int Tables number	5
Space group name H-M	C121

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Protein , 1 types, 3 molecules ABC

#1: Protein	Thymidylate synthase / TSase Mass: 37214.547 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

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Non-polymers , 5 types, 211 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-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 205 / 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: 2.59 Å³/Da / Density % sol: 52.43 %
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: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 0.97625 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 1, 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: 2.04→34.19 Å / Num. obs: 62630 / % possible obs: 97 % / Observed criterion σ(I): 2 / Redundancy: 6.3 % / B_iso Wilson estimate: 43.18 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.066 / R_pim(I) all: 0.028 / R_rim(I) all: 0.072 / Net I/σ(I): 12.8
Reflection shell	Resolution: 2.04→2.15 Å / Redundancy: 6.4 % / R_merge(I) obs: 0.484 / Mean I/σ(I) obs: 3.3 / Num. unique obs: 9114 / CC_1/2: 0.937 / R_pim(I) all: 0.206 / R_rim(I) all: 0.528 / % possible all: 97.2

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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: 2.04→34.19 Å / Cor.coef. F_o:F_c: 0.973 / Cor.coef. F_o:F_c free: 0.956 / SU B: 16.95 / SU ML: 0.202 / Cross valid method: THROUGHOUT / ESU R: 0.192 / ESU R Free: 0.175

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23676	4434	7.1 %	RANDOM
R_work	0.18665	-	-	-
obs	0.19031	58183	96.69 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 69.393 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.17 Å²	0 Å²	2.87 Å²
2-	-	-2.98 Å²	0 Å²
3-	-	-	-0.63 Å²

Refine analyze

Luzzati coordinate error obs: 0.356 Å

Refinement step

Cycle: LAST / Resolution: 2.04→34.19 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6804	0	73	205	7082

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.012	7060
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.94	1.636	9580
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.894	5	859
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.943	21.952	374
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.645	15	1115
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.981	15	46
X-RAY DIFFRACTION	r_chiral_restr	0.137	0.2	895
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	5461
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	2.639	3.72	3445
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	3.669	5.569	4301
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.253	3.875	3615
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	8.167	50.447	10578
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: 2.04→2.093 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.339	310	-
R_work	0.357	4281	-
obs	-	-	96.57 %

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	0.4522	0.2542	0.7612	1.9707	-3.0782	8.0309	-0.0971	0.0274	-0.0209	0.0474	0.0586	-0.065	-0.4411	-0.0197	0.0384	0.358	0.0357	-0.0819	0.3832	0.0652	0.3356	-28.3623	14.4465	18.3248
2	5.7255	-0.0555	-4.5124	6.4281	-1.1386	3.8977	-0.3656	-1.8474	0.4392	-0.6149	0.4472	-0.4529	0.2695	1.5267	-0.0816	0.257	-0.0315	-0.1826	0.9161	0.037	0.3208	-25.7256	6.3336	34.4364
3	1.9251	-0.7561	1.3583	0.943	-1.7865	3.4933	0.1019	0.0924	0.171	0.1164	-0.1645	0.0239	-0.3076	0.5206	0.0626	0.4006	0.042	-0.2256	0.529	0.071	0.2456	-33.6104	9.1882	24.9793
4	6.1382	-1.2256	0.2119	0.8903	0.0812	0.0319	-0.033	0.563	-0.0482	0.0338	0.0366	-0.0969	-0.012	0.0534	-0.0037	0.3563	0.0269	-0.1434	0.5838	0.0245	0.1636	-31.1931	4.0554	9.6204
5	4.0735	0.5985	-3.2095	2.3154	-0.612	2.548	-0.1244	0.3111	-0.3763	-0.3135	-0.0909	0.0902	0.1084	-0.1854	0.2153	0.3553	0.0151	-0.2397	0.3549	-0.1974	0.4115	-41.6417	-9.8813	14.2442
6	1.467	-3.3503	-1.1194	7.7117	2.588	1.4272	0.0073	0.1768	-0.4402	-0.1479	-0.4587	0.8517	-0.3534	0.0749	0.4514	0.3406	0.0392	-0.0431	0.2718	-0.0333	0.7672	-35.5352	-14.1882	16.0305
7	9.2692	-0.5767	-0.7762	7.2557	-2.6185	1.4905	0.1207	-0.1883	-0.37	0.3832	-0.2831	-0.293	-0.2401	0.1809	0.1625	0.2911	0.0224	-0.1612	0.1745	0.0062	0.5459	-37.2099	-20.7519	30.2598
8	4.3503	-4.8682	-1.3598	9.8598	-0.544	1.4069	-0.3143	0.2399	-0.485	0.3736	0.1634	0.3682	0.0966	-0.2441	0.1509	0.2881	-0.0026	-0.1879	0.2815	-0.0957	0.5722	-43.9589	-13.8417	24.0512
9	2.6454	0.8172	1.4133	0.5061	0.4452	0.7576	0.1098	0.2306	-0.6527	0.2265	0.1872	0.035	0.0303	0.1274	-0.297	0.4339	0.0339	-0.0806	0.179	0.0084	0.6378	-52.574	-9.7862	23.9081
10	0.1021	-0.4	-0.0934	8.3754	2.9654	1.0829	0.2231	0.045	0.0145	0.2787	-0.0988	-0.313	0.2581	-0.036	-0.1243	0.7827	0.0016	-0.051	0.1621	0.0182	0.4367	-50.3776	-21.0304	21.6734
11	0.0847	0.5961	0.1936	12.2335	-3.2744	3.5744	-0.0506	0.0228	-0.0143	-0.346	0.3751	0.9351	-0.0729	0.0666	-0.3245	0.268	0.0163	-0.1747	0.2459	-0.0028	0.561	-57.0303	-10.4082	21.0341
12	2.8689	-0.4438	0.8063	0.1148	0.1622	3.0029	0.172	0.3436	-0.4335	-0.0296	-0.0242	0.1028	-0.0646	-0.3295	-0.1478	0.3248	0.0377	-0.2862	0.5026	0.0332	0.4275	-58.4396	6.176	16.3036
13	0.9248	1.8192	-0.5696	7.5141	-1.954	0.5295	0.161	-0.1202	-0.4762	0.0481	-0.1701	0.3165	-0.0644	0.0383	0.0091	0.32	0.0787	-0.1365	0.218	0.1142	0.6534	-47.5526	-6.6822	30.36
14	4.3981	-5.0593	2.9993	7.7381	-5.2922	3.9759	-0.1653	0.2841	-0.2413	0.1043	-0.0454	0.0765	-0.0566	-0.0404	0.2107	0.3508	0.0412	-0.1331	0.3529	0.034	0.2978	-47.5668	6.5796	20.7607
15	1.7865	-0.0704	-0.014	0.0624	-0.0852	1.1605	-0.0702	0.1597	-0.1187	0.004	-0.0614	0.0503	0.1209	0.0469	0.1316	0.4166	0.0573	-0.2239	0.4781	0.0124	0.2714	-38.7443	5.2804	18.6799
16	2.1477	-0.9915	-2.4234	0.8024	0.8092	3.0164	0.1629	-0.1173	0.2057	-0.1329	-0.1292	-0.3078	-0.1905	0.2913	-0.0337	0.3172	-0.0016	-0.164	0.5239	0.1502	0.3086	-21.3154	8.8621	14.164
17	1.0853	-2.1405	0.7242	5.6729	-0.8066	0.7561	0.287	0.413	-0.3598	-0.4113	-0.1257	0.8252	0.2164	0.5702	-0.1613	0.2666	0.1205	-0.1781	0.6621	-0.1801	0.2758	-47.4923	-2.2051	2.6842
18	13.0366	0.3711	-1.8472	0.6827	-0.9247	1.4007	-0.0345	0.0789	-0.1419	-0.0374	-0.0701	-0.0341	0.0589	0.0683	0.1046	0.449	0.0496	-0.1269	0.4569	-0.1135	0.2242	-39.1622	-1.447	1.1131
19	7.0528	1.9833	5.3065	1.141	2.4852	5.7612	-0.1461	0.0086	0.2202	-0.2232	0.1057	-0.0801	-0.3301	0.1019	0.0404	0.354	0.0812	0.0768	0.472	0.0527	0.2812	-23.9618	3.5509	6.6689
20	6.1308	3.1149	-6.4215	1.801	-3.6411	7.3949	-0.0799	0.114	-0.1695	0.0628	0.0025	-0.0481	-0.1111	-0.0838	0.0775	0.3451	0.0522	0.0597	0.3305	0.0188	0.2558	-22.5837	-3.7509	21.4404
21	1.3428	-2.0311	0.4717	3.183	-0.5929	0.3101	-0.1875	-0.0669	0.2888	0.2385	0.136	-0.5281	-0.1406	-0.0253	0.0515	0.4003	0.0355	-0.2759	0.3327	0.0065	0.5515	-41.2843	28.0961	35.5164
22	5.265	3.5371	6.7253	2.5122	4.6079	8.6573	-0.2921	0.219	-0.0159	-0.3718	0.3824	-0.1207	-0.5497	0.3846	-0.0903	0.536	-0.1316	0.0021	0.3647	-0.0478	0.5322	-46.7314	27.9048	23.6051
23	11.9561	13.406	1.9967	15.0357	2.2022	4.6373	0.0971	0.0096	0.0298	0.1276	-0.0116	0.0071	-0.0417	-0.2402	-0.0855	0.3687	0.0687	-0.0861	0.2955	0.1075	0.3383	-57.4812	21.7455	17.1349
24	1.2446	-0.0403	0.0334	1.2566	-0.2061	1.3612	-0.149	-0.0142	0.2014	-0.1112	0.0444	-0.1775	-0.2328	0.1864	0.1046	0.4218	0.0706	-0.2603	0.3708	0.0249	0.2551	-47.3887	20.4403	32.2843
25	4.7626	3.387	-0.3269	6.4728	-2.0212	0.8157	-0.0211	-0.3426	0.566	0.6989	0.0394	0.4283	-0.3484	-0.0638	-0.0183	0.4962	0.0722	-0.1623	0.412	-0.0164	0.2589	-53.752	26.0067	43.829
26	0.1384	-0.0469	0.1935	0.6556	1.3861	3.5679	-0.3679	-0.2344	-0.184	0.2971	0.3078	0.2548	0.1159	0.4207	0.0601	0.676	0.5353	0.3167	0.5753	0.4302	0.3997	-59.0738	9.8386	46.1737
27	2.037	1.1671	1.2043	3.5332	2.3933	3.4782	-0.2961	-0.1718	-0.1767	0.1008	0.185	0.4697	-0.4339	-0.0849	0.1112	0.292	0.2201	0.0421	0.3572	0.1834	0.4126	-67.225	13.5021	44.0943
28	1.532	-1.4965	-2.5301	4.8192	-0.2104	6.33	0.0859	0.1259	-0.0217	0.0758	-0.0202	0.1314	-0.2284	-0.2576	-0.0658	0.2918	0.0405	0.0055	0.3047	0.0471	0.3721	-75.2287	8.0359	32.5727
29	1.8212	2.4088	3.6928	6.3311	8.0442	10.6665	0.0738	-0.0215	-0.0574	0.0123	-0.0421	0.0262	0.0583	-0.091	-0.0317	0.2185	-0.0107	0.0317	0.2914	0.0709	0.408	-74.3222	3.4083	37.889
30	3.0358	-0.0288	-0.3287	0.0043	0.0269	1.9155	-0.3354	-0.2516	-0.2819	0.0209	0.0421	0.0399	0.1947	0.1965	0.2933	0.3583	0.1101	0.0483	0.2705	0.2158	0.5128	-60.1129	-0.3694	39.7478
31	9.7965	1.0706	0.2324	2.0946	0.5468	0.8541	-0.2052	-0.2945	-0.3851	0.581	0.185	0.0685	0.0962	0.1903	0.0202	0.4231	0.1018	0.0805	0.2421	0.2092	0.2716	-59.1094	-3.9258	44.7699
32	3.1344	0.8454	0.3961	0.2793	-0.1582	1.6201	-0.1219	0.0114	-0.3453	-0.1205	-0.0981	-0.1105	0.5462	0.4023	0.22	0.5666	0.2704	-0.0439	0.4435	0.2409	0.376	-41.8218	-0.2943	40.8261
33	6.2579	1.0651	-9.1411	3.9715	-1.8466	13.3834	-0.2143	-0.0505	-0.3104	-0.6898	-0.1424	0.3262	0.3144	0.0666	0.3566	0.3096	0.0173	-0.0047	0.2299	0.0475	0.4371	-61.3026	-1.4972	30.2113
34	7.9684	-0.1471	2.1477	0.6936	0.156	0.8901	-0.2101	-0.1386	-0.2354	0.2766	0.1231	0.1821	-0.0491	0.0762	0.087	0.3562	0.0803	-0.1038	0.3502	0.0965	0.2552	-45.3193	7.938	37.3502
35	1.0072	-0.9043	0.115	1.348	-0.6754	0.8284	-0.0888	-0.1225	0.1664	0.0529	0.0545	-0.0036	0.0385	0.0218	0.0343	0.4222	0.0743	-0.2215	0.4701	0.0078	0.3019	-48.0857	15.7279	36.8889
36	0.1885	-0.7219	-1.1604	2.8816	4.7837	8.4017	0.0304	-0.0297	0.0696	-0.318	0.0009	-0.1599	-0.6126	-0.2647	-0.0314	0.4229	0.1013	-0.1433	0.2255	-0.0186	0.4613	-54.0617	34.3449	29.6537
37	1.3994	-1.6518	2.4552	6.3979	-1.8127	4.6752	-0.2903	-0.2004	0.2989	0.196	-0.0455	-0.5494	-0.3024	-0.2988	0.3357	0.4965	0.1462	-0.3013	0.4877	-0.1295	0.2173	-44.7705	27.9203	46.7952
38	2.0262	-3.1525	-0.6975	7.8561	5.6168	8.0043	-0.173	-0.4388	-0.0528	0.1882	0.5542	0.0409	-0.0136	0.2497	-0.3812	0.5318	0.2143	0.0518	0.5512	0.1004	0.2262	-48.2945	6.0323	56.7948
39	1.2408	-0.1272	-1.0504	0.3338	0.6479	1.8135	-0.1175	-0.629	0.4188	0.035	-0.0065	0.2401	0.1034	0.3599	0.124	0.3696	0.1177	-0.0616	0.4663	-0.255	0.4045	-50.7537	24.0975	50.5997
40	8.8084	8.2453	-0.1773	7.7359	0.0618	3.0726	-0.0903	0.1899	-0.3409	-0.1061	0.1828	-0.3293	-0.1337	-0.1207	-0.0924	0.2558	0.0547	-0.0876	0.3249	-0.0271	0.4948	-61.9273	27.9442	33.5684
41	2.6316	1.0525	-0.7773	1.7377	1.7039	3.3177	-0.1896	-0.125	-0.3776	-0.0357	0.1702	-0.1946	0.1248	0.3326	0.0194	0.2423	-0.0028	-0.2525	0.4402	0.0828	0.5514	-83.6435	4.5487	11.108
42	6.2211	1.8564	4.6535	8.7279	0.3829	3.6048	0.245	0.0641	-0.3517	0.0249	0.0316	0.0543	0.1805	0.0533	-0.2766	0.2744	-0.0056	-0.1613	0.4068	-0.0397	0.4093	-79.4429	5.8072	1.615
43	1.3529	1.4699	-0.0239	9.02	-3.6557	5.7633	0.1073	0.2168	-0.2424	-0.4363	-0.2048	-0.0896	0.3238	0.2621	0.0975	0.2311	0.0657	-0.1069	0.4392	-0.1353	0.3367	-74.2828	10.3617	-6.853
44	0.1661	-0.5057	-0.4646	1.6505	1.5052	1.3744	-0.0255	0.0465	-0.0511	0.0543	-0.0029	0.0231	0.0438	-0.0266	0.0284	0.3289	0.0063	-0.0292	0.3948	-0.0211	0.3274	-68.0463	21.9264	-4.3359
45	1.3683	-1.0008	0.6549	0.8519	-0.5194	0.33	0.2015	0.099	-0.627	-0.0645	0.0351	0.2503	0.0583	0.0185	-0.2365	0.1421	-0.0021	-0.2431	0.3728	-0.1472	0.7021	-85.7806	12.1751	4.0563
46	1.3329	-0.6406	0.129	0.8588	-0.3528	0.1977	-0.0756	-0.3343	-0.2986	0.2405	0.082	0.0106	-0.1909	0.0648	-0.0064	0.4437	-0.0307	-0.1971	0.5589	-0.0145	0.2583	-79.3258	22.8708	18.0308
47	3.1272	2.2365	0.3415	2.351	1.9654	4.4036	0.0244	-0.3791	0.4208	0.1996	-0.2694	0.2292	0.4483	0.056	0.245	0.3984	-0.0467	-0.1968	0.5164	-0.0204	0.425	-72.1349	31.5107	17.2254
48	10.0652	2.9101	-4.6193	8.2411	-6.8004	6.157	0.0395	-0.4407	0.305	-0.2981	0.0892	0.0236	0.2145	0.0211	-0.1287	0.3666	-0.0947	-0.0597	0.4133	-0.0154	0.235	-66.476	38.9055	5.1879
49	0.9393	1.6041	0.0643	2.7711	0.1028	0.1028	-0.0696	0.0574	-0.1371	0.0067	0.1075	-0.3205	-0.1407	-0.1165	-0.0379	0.4741	0.0355	-0.2073	0.4815	-0.0495	0.2646	-80.0658	39.5706	8.2838
50	9.5234	-0.8976	-0.6868	1.4586	1.8606	3.8821	-0.0391	0.0289	0.1371	-0.0442	0.0098	0.0529	-0.2931	0.0118	0.0292	0.3783	-0.019	-0.0091	0.2598	-0.0488	0.2651	-81.9838	46.3864	10.9226
51	1.9338	2.8874	-0.4494	4.3197	-0.6745	0.1138	0.0755	-0.0377	0.2102	0.0542	-0.021	0.3377	-0.0325	-0.0573	-0.0545	0.4746	0.0628	-0.1174	0.499	0.0371	0.1995	-94.5659	36.7675	13.0057
52	1.7503	-0.8006	-0.6551	1.1718	0.5216	0.3115	-0.2055	-0.1431	-0.0018	-0.2764	0.2266	0.1556	-0.0616	0.0715	-0.0211	0.3554	0.0757	-0.1783	0.5939	0.065	0.2461	-100.0352	27.6689	9.3414
53	4.1653	3.9491	1.9872	3.765	1.5977	8.6751	0.1901	0.0661	-0.2086	0.2317	0.0447	-0.2388	-0.3248	-0.4722	-0.2348	0.3873	-0.008	-0.0649	0.4328	0.0458	0.26	-82.785	38.4134	-0.8679
54	3.0259	4.8379	0.4168	9.012	-1.0016	2.3306	0.0395	-0.3444	-0.0164	-0.237	-0.4082	-0.3026	0.135	-0.1931	0.3687	0.4921	-0.0472	0.0245	0.3359	-0.0831	0.2897	-81.4426	29.5892	3.1339
55	0.927	-0.2754	0.0845	0.135	0.0842	0.387	0.1158	-0.0877	-0.2731	0.0019	0.0918	-0.0265	-0.0821	-0.0085	-0.2077	0.2867	0.0138	-0.207	0.5316	0.0073	0.3628	-85.4233	17.4487	9.6207
56	1.918	0.1151	-2.1439	2.3524	-1.893	10.8092	0.0753	0.1752	-0.2757	0.0076	0.0547	-0.0426	0.1711	-0.0008	-0.1299	0.2431	0.0228	-0.0674	0.2533	-0.0098	0.4258	-74.188	1.9425	13.6293
57	5.2728	-0.2683	-0.886	0.9302	0.0744	0.1958	-0.0734	-0.787	-0.2133	0.411	0.0499	-0.1418	-0.1037	0.0681	0.0234	0.529	0.1454	-0.1329	0.579	0.1116	0.0756	-88.1875	22.3806	26.0864
58	9.4181	-4.3621	4.2851	7.5152	1.3555	3.9908	0.0439	-0.5615	0.0717	0.4041	-0.1023	-0.1157	0.1744	-0.5345	0.0585	0.4609	0.1409	-0.1807	0.4588	0.1211	0.1888	-83.3074	21.8708	28.2431
59	10.6748	-3.0226	-6.4106	5.4937	1.8486	4.804	0.0343	-0.4964	-0.6219	0.0887	0.1317	-0.1826	0.0468	0.1069	-0.1661	0.1609	0.0603	-0.1249	0.292	0.096	0.4211	-76.8332	8.4611	23.4017
60	2.0202	2.0466	-2.968	6.1994	-8.9178	12.8376	0.2709	-0.0777	-0.2497	0.5345	-0.0516	0.1884	-0.7699	0.1353	-0.2193	0.3506	0.0506	-0.1401	0.3869	0.0138	0.3548	-66.2098	15.4418	9.9419

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	26 - 39
2	X-RAY DIFFRACTION	2	A	40 - 50
3	X-RAY DIFFRACTION	3	A	51 - 68
4	X-RAY DIFFRACTION	4	A	69 - 81
5	X-RAY DIFFRACTION	5	A	82 - 99
6	X-RAY DIFFRACTION	6	A	100 - 111
7	X-RAY DIFFRACTION	7	A	112 - 127
8	X-RAY DIFFRACTION	8	A	128 - 137
9	X-RAY DIFFRACTION	9	A	138 - 146
10	X-RAY DIFFRACTION	10	A	147 - 152
11	X-RAY DIFFRACTION	11	A	153 - 160
12	X-RAY DIFFRACTION	12	A	161 - 177
13	X-RAY DIFFRACTION	13	A	178 - 192
14	X-RAY DIFFRACTION	14	A	193 - 205
15	X-RAY DIFFRACTION	15	A	206 - 262
16	X-RAY DIFFRACTION	16	A	263 - 277
17	X-RAY DIFFRACTION	17	A	278 - 293
18	X-RAY DIFFRACTION	18	A	294 - 299
19	X-RAY DIFFRACTION	19	A	300 - 306
20	X-RAY DIFFRACTION	20	A	307 - 313
21	X-RAY DIFFRACTION	21	B	26 - 34
22	X-RAY DIFFRACTION	22	B	35 - 43
23	X-RAY DIFFRACTION	23	B	44 - 49
24	X-RAY DIFFRACTION	24	B	50 - 73
25	X-RAY DIFFRACTION	25	B	74 - 82
26	X-RAY DIFFRACTION	26	B	83 - 98
27	X-RAY DIFFRACTION	27	B	99 - 114
28	X-RAY DIFFRACTION	28	B	115 - 122
29	X-RAY DIFFRACTION	29	B	123 - 130
30	X-RAY DIFFRACTION	30	B	131 - 148
31	X-RAY DIFFRACTION	31	B	149 - 161
32	X-RAY DIFFRACTION	32	B	162 - 182
33	X-RAY DIFFRACTION	33	B	183 - 189
34	X-RAY DIFFRACTION	34	B	190 - 208
35	X-RAY DIFFRACTION	35	B	209 - 260
36	X-RAY DIFFRACTION	36	B	261 - 270
37	X-RAY DIFFRACTION	37	B	271 - 282
38	X-RAY DIFFRACTION	38	B	283 - 290
39	X-RAY DIFFRACTION	39	B	291 - 306
40	X-RAY DIFFRACTION	40	B	307 - 313
41	X-RAY DIFFRACTION	41	C	26 - 34
42	X-RAY DIFFRACTION	42	C	35 - 39
43	X-RAY DIFFRACTION	43	C	40 - 48
44	X-RAY DIFFRACTION	44	C	49 - 54
45	X-RAY DIFFRACTION	45	C	55 - 68
46	X-RAY DIFFRACTION	46	C	69 - 99
47	X-RAY DIFFRACTION	47	C	100 - 110
48	X-RAY DIFFRACTION	48	C	111 - 121
49	X-RAY DIFFRACTION	49	C	122 - 144
50	X-RAY DIFFRACTION	50	C	145 - 153
51	X-RAY DIFFRACTION	51	C	154 - 165
52	X-RAY DIFFRACTION	52	C	166 - 182
53	X-RAY DIFFRACTION	53	C	183 - 189
54	X-RAY DIFFRACTION	54	C	190 - 198
55	X-RAY DIFFRACTION	55	C	199 - 267
56	X-RAY DIFFRACTION	56	C	268 - 274
57	X-RAY DIFFRACTION	57	C	275 - 293
58	X-RAY DIFFRACTION	58	C	294 - 298
59	X-RAY DIFFRACTION	59	C	299 - 304
60	X-RAY DIFFRACTION	60	C	305 - 313

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