PDB-5ebk: Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlo...

ID or keywords:

Entry

Database: PDB / ID: 5ebk

Title

Trypanothione reductase in complex with 6-(sec-butoxy)-2-((3-chlorophenyl)thio)pyrimidin-4-amine

Components

Trypanothione reductase

Keywords

OXIDOREDUCTASE

Function / homology

Function and homology information

trypanothione-disulfide reductase / trypanothione-disulfide reductase (NADPH) activity / glutathione-disulfide reductase (NADPH) activity / glutathione metabolic process / cell redox homeostasis / flavin adenine dinucleotide binding / cellular response to oxidative stress / mitochondrion / cytosol
Similarity search - Function

Biological species

Leishmania infantum (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.51 Å

Authors

Ilari, A. / Angiulli, G.

Citation

Journal: J Enzyme Inhib Med Chem / Year: 2017
Title: Inhibition of Leishmania infantum trypanothione reductase by diaryl sulfide derivatives.
Authors: Saccoliti, F. / Angiulli, G. / Pupo, G. / Pescatori, L. / Madia, V.N. / Messore, A. / Colotti, G. / Fiorillo, A. / Scipione, L. / Gramiccia, M. / Di Muccio, T. / Di Santo, R. / Costi, R. / Ilari, A.

History

Deposition	Oct 19, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Oct 26, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 1, 2017	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Jan 10, 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 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5ebk.cif.gz	395.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5ebk_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	5ebk_full_validation.pdf.gz	3.1 MB	Display
Data in XML	5ebk_validation.xml.gz	38.1 KB	Display
Data in CIF	5ebk_validation.cif.gz	50.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/eb/5ebk ftp://data.pdbj.org/pub/pdb/validation_reports/eb/5ebk	HTTPS FTP

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Related structure data

Related structure data	2jk6S S: Starting model for refinement
Similar structure data	1feb-d 1tyt-d 2jk6-d 1aog-d 1nda-2 2wp6-1 1fea-2 2yau-d 1nda-1 1bzl-d 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	#153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (8) #154 - Oct 2012 Citric Acid Cycle similarity (8) #82 - Oct 2006 Cytochrome p450 similarity (2)

Deposited unit

A: Trypanothione reductase

B: Trypanothione reductase

hetero molecules

114 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	102.500, 102.500, 192.000
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	76
Space group name H-M	P4₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: LEU / Beg label comp-ID: LEU / End auth comp-ID: SER / End label comp-ID: SER / Refine code: 3 / Auth seq-ID: 10 - 480 / Label seq-ID: 30 - 500

Dom-ID	Auth asym-ID	Label asym-ID
1	A	A
2	B	B

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(0.000465, -0.999998, -0.001705), (-0.999995, -0.000471, 0.003282), (-0.003283, 0.001703, -0.999993)	51.16506, 51.23015, -0.0418

#1: Protein	Trypanothione reductase Mass: 55257.547 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: Sandfly / Source: (gene. exp.) Leishmania infantum (eukaryote) / Gene: TRYR, LINJ_05_0350 / Plasmid: pET28b(+) / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: A4HSF7, trypanothione-disulfide reductase
#2: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE Mass: 785.550 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Comment: FAD*YM
#3: Chemical	ChemComp-RDS / 6-sec-Butoxy-2-[(3-chlorophenyl)sulfanyl]-4-pyrimidinamine Mass: 309.814 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₁₄H₁₆ClN₃OS
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 4.58 Å³/Da / Density meas: 2017200 Mg/m³ / Density % sol: 73.2 % / Description: Small diamond-shaped yellow crystals
Crystal grow	Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: Ammonium sulphate, Lithium sulphate, Tris HCl / PH range: 7.5 - 8.5

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.1 / Wavelength: 0.918 Å

Detector

Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Oct 23, 2014

Radiation

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

Radiation wavelength

Wavelength: 0.918 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.543
1	1	-H, K, -L	2	0.457

Reflection

Resolution: 3.51→48.15 Å / Num. all: 24914 / Num. obs: 127631 / % possible obs: 99.6 % / Redundancy: 5.12 % / R_merge(I) obs: 0.2 / Net I/σ(I): 8.16

Reflection shell

Resolution: 3.51→3.72 Å / Redundancy: 5.04 % / Mean I/σ(I) obs: 1.72 / % possible all: 98.1

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0107	refinement
MxCuBE		data collection
XDS		data reduction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2jk6

2jk6

Resolution: 3.51→48 Å / Cor.coef. F_o:F_c: 0.928 / Cor.coef. F_o:F_c free: 0.926 / SU B: 40.928 / SU ML: 0.29 / Cross valid method: THROUGHOUT / ESU R Free: 0.1 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23324	1261	5.1 %	RANDOM
R_work	0.20821	-	-	-
obs	0.20951	23650	99.57 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 112.04 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-8.95 Å²	-0 Å²	-0 Å²
2-	-	-8.95 Å²	-0 Å²
3-	-	-	17.91 Å²

Refinement step

Cycle: 1 / Resolution: 3.51→48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7366	0	251	0	7617

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	7783
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	7278
X-RAY DIFFRACTION	r_angle_refined_deg	1.427	1.947	10553
X-RAY DIFFRACTION	r_angle_other_deg	1.061	2.97	16753
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.559	5	971
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.642	24.331	314
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.447	15	1254
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.716	15	38
X-RAY DIFFRACTION	r_chiral_restr	0.074	0.2	1164
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	8762
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1750
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	1.572	5.687	3897
X-RAY DIFFRACTION	r_mcbond_other	1.557	5.681	3893
X-RAY DIFFRACTION	r_mcangle_it	2.696	8.51	4859
X-RAY DIFFRACTION	r_mcangle_other	2.695	8.51	4860
X-RAY DIFFRACTION	r_scbond_it	1.721	6.264	3886
X-RAY DIFFRACTION	r_scbond_other	1.707	6.261	3883
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.993	9.324	5689
X-RAY DIFFRACTION	r_long_range_B_refined	8.527	50.235	8713
X-RAY DIFFRACTION	r_long_range_B_other	8.527	50.243	8714
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: B / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Number	Type	Rms dev position (Å)	Weight position
4224	loose positional	0.02	5
2758	tight thermal	6.42	0.5
4224	loose thermal	6.8	10

LS refinement shell

Resolution: 3.499→3.589 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.356	95	-
R_work	0.365	1666	-
obs	-	-	95.09 %

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	4.0082	4.9438	-0.4407	8.8744	2.8063	4.2421	0.2768	0.0455	0.406	0.2736	-0.1615	0.2469	-0.1789	-0.3591	-0.1153	0.5267	0.0906	-0.0052	0.6926	0.1561	0.5144	-12.6246	25.8127	21.0391
2	2.4858	-0.8854	-4.3355	0.4037	1.6082	7.6291	-0.127	0.2613	0.0956	0.1527	0.1517	0.0576	0.408	-0.3426	-0.0247	0.6315	0.0477	0.0316	0.6964	0.1359	0.5053	2.9034	15.5891	9.2076
3	10.4171	10.7071	-2.1239	11.2744	-3.1149	4.2134	-0.6522	0.4507	-0.7866	-0.9625	0.4129	-0.8072	0.8882	0.3734	0.2392	0.5983	0.1415	0.0757	0.5933	-0.0274	0.4248	27.4535	18.8203	-2.5261
4	8.6905	-8.0231	-9.558	13.0857	9.73	17.3307	-0.3302	-0.6897	-0.0371	0.5645	0.4723	-0.3957	0.6377	0.3168	-0.1421	0.5658	-0.0239	0.0161	0.474	0.0449	0.4883	8.8314	16.1361	15.6913
5	5.9886	0.0205	0.1321	3.7142	-0.3895	4.9682	0.1498	0.1365	0.1926	-0.0416	0.0183	0.0118	0.3751	-0.1461	-0.1681	0.5379	0.0198	0.021	0.6321	0.1372	0.1955	-12.3475	15.6548	20.3322
6	4.2993	3.4921	-1.1573	13.3148	-1.8936	6.1896	-0.151	0.1249	0.2146	-0.2366	0.1945	0.6492	0.5054	-0.1294	-0.0435	0.4181	0.0321	-0.0756	0.7113	0.0977	0.2676	-17.1248	12.4816	16.39
7	1.8975	-3.1619	1.1096	5.3182	-1.5533	5.1153	-0.0277	-0.0209	-0.0104	0.128	-0.0373	-0.0588	0.3348	-0.4812	0.0651	0.7236	-0.0777	0.0433	0.6866	0.0046	0.2974	3.2956	8.0988	-4.4683
8	6.047	-4.6904	2.0644	5.8738	-2.0771	5.7462	-0.3359	0.2763	0.0233	-0.3936	0.2358	-0.2977	0.0379	-0.4664	0.1001	0.5937	0.0069	0.0465	0.5676	-0.0254	0.2644	8.8536	19.604	-12.6663
9	3.3662	1.5184	-1.5826	11.0262	-2.3541	1.0583	0.3126	0.5121	-0.3964	-0.1936	-0.4128	-0.0807	0.0809	-0.1341	0.1003	0.8732	-0.1014	-0.0119	0.7643	-0.1008	0.4009	6.7045	9.909	-16.973
10	2.0764	-0.3589	0.4975	1.9414	3.3425	6.535	0.1658	-0.1209	-0.9588	0.1024	0.1374	0.1958	0.492	-0.0068	-0.3033	0.8882	-0.1988	0.0041	0.502	0.1226	0.6947	4.1534	4.4365	-11.882
11	4.4898	-1.8958	-2.0648	10.6109	-6.5848	7.1043	0.1625	0.9456	-0.337	-0.3888	-0.0453	1.0789	0.3096	-0.5887	-0.1171	0.4346	-0.007	-0.0374	0.9711	0.1033	0.5409	-20.5193	20.0643	3.9037
12	6.6903	0.4871	0.1498	0.1914	-0.6348	2.7603	0.183	0.1609	0.9955	-0.0505	0.0653	0.1585	0.0807	-0.0702	-0.2483	0.6694	0.0779	-0.0319	0.8832	0.2574	0.6107	-12.9172	28.2364	7.6139
13	2.3021	-0.3711	-3.3968	0.331	-0.3006	8.0766	0.4398	0.1381	0.0432	-0.1242	0.0312	0.266	-0.4937	-0.3724	-0.471	0.5178	-0.0201	-0.0522	0.5409	-0.0336	0.7672	-2.8898	33.8596	-0.2079
14	16.0788	4.6481	0.5338	3.1518	-1.8138	3.0443	-0.5695	0.2181	0.1008	-0.136	0.4486	0.5381	-0.3354	-0.3938	0.1209	0.5914	0.1114	-0.1173	0.7138	0.0409	0.6874	-3.4424	41.5596	-18.1029
15	26.3088	-14.5727	15.0571	8.4605	-8.1371	12.0926	-0.4048	0.2216	0.9408	-0.2194	0.2588	-0.5733	-0.8035	0.091	0.1459	0.7986	-0.1465	0.0833	0.6837	0.049	0.5714	24.6093	33.9325	-12.9949
16	15.7848	-14.1117	2.1679	16.3207	0.1964	3.0913	-0.188	-0.0466	0.3473	-0.2445	0.235	0.0432	-0.0778	-0.3482	-0.047	0.5865	-0.0327	-0.0047	0.5677	0.0924	0.5241	6.5765	40.559	-14.4629
17	9.3226	0.6703	-1.0219	9.39	2.282	5.1392	-0.0799	0.3019	0.2978	0.2272	-0.138	0.6478	-0.4984	0.0389	0.2179	0.4493	0.0442	0.0232	0.5203	0.0434	0.5145	5.6713	39.009	-5.056
18	16.2815	2.1923	-2.7621	7.0579	5.8316	25.7438	-0.2036	-0.4994	1.114	-0.0845	0.874	1.2342	-0.4135	-2.3407	-0.6704	0.4918	0.2368	-0.0075	0.7944	0.2335	0.823	-0.9176	48.831	-4.7597
19	12.3031	3.0317	7.7825	0.772	1.9547	5.0152	0.0413	0.4076	0.24	-0.1139	0.002	0.0206	-0.1879	0.1844	-0.0433	0.9364	0.1174	0.1476	0.6671	0.137	0.5822	13.5303	48.3348	-7.2348
20	8.7242	-2.9513	-0.7614	5.3841	-1.687	0.9306	0.3629	0.2933	0.0233	-0.5014	-0.2169	0.3314	0.1047	0.0076	-0.1459	0.6213	0.092	-0.1564	0.816	0.1041	0.4471	1.0212	45.2093	-24.0595
21	3.5326	0.5189	4.2346	5.1015	-1.7682	6.2243	0.0704	-0.6888	-0.0566	0.3111	-0.0929	-0.2216	-0.118	-0.7832	0.0225	0.6697	0.1085	0.223	0.6259	0.0645	0.4243	26.1533	62.8888	-19.7319
22	7.4583	-4.4055	5.0982	8.3999	0.8939	6.124	-0.8852	-0.5991	-0.2577	0.6999	1.0212	0.2466	-0.5558	0.0658	-0.136	0.6183	-0.0767	0.2392	0.7114	0.1583	0.3855	32.6112	57.9988	-19.0133
23	0.534	0.2423	-1.0809	8.1308	-7.739	8.7743	0.2464	-0.0276	-0.068	-0.3978	-0.1106	0.311	-0.1555	0.1505	-0.1359	0.5713	0.0381	0.0174	0.6489	0.0393	0.6184	32.8249	42.0559	-4.7174
24	10.7417	5.9559	3.6438	12.1039	-1.0798	2.5457	0.4846	0.1948	0.0699	0.7984	-0.6054	-1.0377	0.1327	0.4366	0.1208	0.6642	0.0978	-0.0424	0.7659	0.1084	0.7267	28.7585	18.2873	4.8388
25	12.9873	3.454	0.3435	2.3341	4.2885	12.4645	0.1565	-0.9421	-1.3809	0.496	-0.1024	-0.3966	1.3493	0.4604	-0.0541	0.5329	0.0831	-0.009	0.7321	0.1644	0.7165	40.5167	30.0074	-2.4781
26	4.6684	-5.6732	8.6889	12.2795	-14.7177	19.4328	0.015	0.235	-0.1399	-0.8057	-0.2502	-0.5471	0.5226	0.376	0.2352	0.5316	0.0018	0.0543	0.5503	0.0111	0.4033	33.095	45.6328	-19.1981
27	3.3249	-1.2045	-0.3994	6.8278	-0.0159	4.1877	0.0206	-0.1175	0.1474	0.2362	0.1361	-0.0145	-0.1438	0.5689	-0.1568	0.6881	-0.0428	0.1389	0.5803	0.0053	0.3034	37.4001	66.5763	-18.979
28	13.1263	2.3811	-2.0532	4.2175	-2.4698	6.9265	-0.1551	-0.1959	1.111	0.4266	-0.1503	-0.2444	-0.0909	0.6418	0.3054	0.7838	-0.0138	0.0296	0.3932	-0.1156	0.3524	41.0742	69.1393	-18.0184
29	0.0271	-0.1732	0.3051	2.0786	-2.9453	6.843	0.0719	0.0651	0.0605	0.2094	-0.083	-0.2641	-0.4749	1.0162	0.0111	0.869	-0.1253	0.0489	0.8832	0.1624	0.59	41.7606	55.6301	1.3287
30	1.9114	0.9951	1.4175	5.7367	6.206	7.2121	0.2361	-0.0007	0.0888	-0.3503	-0.2014	-0.2582	-0.5885	0.1888	-0.0347	0.6061	0.1173	0.0325	0.7689	0.2229	0.3824	39.0165	40.5183	4.7863
31	7.0345	-1.4059	0.4636	1.2396	-1.3326	3.7752	-0.0019	-0.3098	-0.2611	0.143	0.0352	0.4285	-0.2341	0.0449	-0.0332	0.5831	-0.0195	0.0185	0.5874	0.0187	0.2623	30.0432	42.8739	15.4759
32	1.5757	-1.2226	-0.0862	4.4793	1.6323	3.6992	0.2195	-0.2198	-0.0133	0.3439	0.1873	-0.5767	-0.3815	0.9127	-0.4069	0.5825	-0.1114	-0.0908	0.7929	0.0517	0.357	45.7545	47.0749	13.4869
33	8.2398	-2.8749	-1.1795	5.5093	-1.396	8.2734	0.1155	-0.5774	0.7537	1.1994	-0.3103	-0.3811	-1.1901	0.6349	0.1948	0.8968	-0.0562	-0.0031	0.3243	-0.104	0.3963	32.1244	71.5743	-3.4755
34	0.2241	0.8417	0.5562	3.7419	2.6361	2.0214	0.0538	-0.0512	0.164	-0.092	0.1667	0.1906	-0.1373	-0.0363	-0.2206	0.9432	-0.0014	0.1859	0.8094	0.1241	0.8324	23.0836	64.7654	-7.6687
35	0.2282	1.0382	-0.4625	5.4166	-0.46	5.8679	0.2489	0.0602	0.2144	0.9425	0.1271	1.0793	-0.7099	0.3591	-0.376	0.5585	0.1346	0.2156	0.8378	0.0375	0.9012	15.9708	58.7531	-4.4405
36	2.2163	0.5592	-0.378	5.6284	0.0115	4.0788	0.1052	-0.564	0.8494	-0.0407	0.3135	0.088	-0.509	0.1385	-0.4187	0.6311	0.0211	-0.0138	0.4873	-0.0615	0.5268	15.6687	52.2233	13.2279
37	7.9154	-8.4404	-1.1124	15.402	1.2122	1.7057	0.0302	-0.2137	0.0457	0.3848	-0.2314	0.4652	-0.1422	-0.1877	0.2012	0.499	0.0478	0.0342	0.594	-0.0658	0.4028	11.8712	40.6088	13.9817
38	2.5226	0.4793	-1.7088	4.004	0.5996	5.9376	0.0489	0.7931	0.8365	-0.1207	-0.0641	0.2081	-0.2672	-0.7107	0.0152	0.627	0.2095	0.0454	0.481	0.0535	0.6199	9.2269	45.7838	3.9701
39	5.3333	5.2141	7.1991	10.2749	5.5948	10.1597	-0.2136	-0.654	0.1119	0.6601	0.2021	0.7371	-0.3617	-1.0655	0.0116	0.7831	0.0513	0.2733	0.8114	0.0501	0.5776	3.5822	36.285	7.4799
40	7.0895	-1.5935	-3.2237	13.3325	-1.0678	1.7203	0.2075	-0.6442	0.475	0.6636	0.016	0.333	-0.1863	0.2556	-0.2235	0.6348	0.1523	0.085	0.7759	-0.2014	0.5611	5.4287	51.068	24.9852

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 32
2	X-RAY DIFFRACTION	2	A	33 - 67
3	X-RAY DIFFRACTION	3	A	68 - 95
4	X-RAY DIFFRACTION	4	A	96 - 111
5	X-RAY DIFFRACTION	5	A	112 - 139
6	X-RAY DIFFRACTION	6	A	140 - 160
7	X-RAY DIFFRACTION	7	A	161 - 198
8	X-RAY DIFFRACTION	8	A	199 - 242
9	X-RAY DIFFRACTION	9	A	243 - 260
10	X-RAY DIFFRACTION	10	A	261 - 290
11	X-RAY DIFFRACTION	11	A	291 - 317
12	X-RAY DIFFRACTION	12	A	318 - 349
13	X-RAY DIFFRACTION	13	A	350 - 378
14	X-RAY DIFFRACTION	14	A	379 - 394
15	X-RAY DIFFRACTION	15	A	395 - 407
16	X-RAY DIFFRACTION	16	A	408 - 422
17	X-RAY DIFFRACTION	17	A	423 - 445
18	X-RAY DIFFRACTION	18	A	446 - 451
19	X-RAY DIFFRACTION	19	A	452 - 470
20	X-RAY DIFFRACTION	20	A	471 - 486
21	X-RAY DIFFRACTION	21	B	2 - 26
22	X-RAY DIFFRACTION	22	B	27 - 42
23	X-RAY DIFFRACTION	23	B	43 - 72
24	X-RAY DIFFRACTION	24	B	73 - 86
25	X-RAY DIFFRACTION	25	B	87 - 96
26	X-RAY DIFFRACTION	26	B	97 - 117
27	X-RAY DIFFRACTION	27	B	118 - 139
28	X-RAY DIFFRACTION	28	B	140 - 155
29	X-RAY DIFFRACTION	29	B	156 - 181
30	X-RAY DIFFRACTION	30	B	182 - 211
31	X-RAY DIFFRACTION	31	B	212 - 246
32	X-RAY DIFFRACTION	32	B	247 - 290
33	X-RAY DIFFRACTION	33	B	291 - 314
34	X-RAY DIFFRACTION	34	B	315 - 349
35	X-RAY DIFFRACTION	35	B	350 - 367
36	X-RAY DIFFRACTION	36	B	368 - 387
37	X-RAY DIFFRACTION	37	B	388 - 428
38	X-RAY DIFFRACTION	38	B	429 - 454
39	X-RAY DIFFRACTION	39	B	455 - 471
40	X-RAY DIFFRACTION	40	B	472 - 488

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