PDB-4enn: Crystal structure of S. pombe Atl1 in complex with damaged DNA co...

ID or keywords:

Entry

Database: PDB / ID: 4enn

Title

Crystal structure of S. pombe Atl1 in complex with damaged DNA containing O6-carboxymethylguanine

Components

Alkyltransferase-like protein 1
RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

Keywords

DNA BINDING PROTEIN/DNA / Alkyltransferase / DNA repair / nucleotide excision repair / NER / base repair / DNA / DNA Damage / Guanine / Alkylation / DNA BINDING PROTEIN-DNA complex

Function / homology

Function and homology information

O6-alkylguanine-DNA binding / global genome nucleotide-excision repair / catalytic activity / transcription-coupled nucleotide-excision repair / damaged DNA binding / nucleus / cytosol
Similarity search - Function

Biological species

Schizosaccharomyces pombe 972h- (yeast)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8448 Å

Authors

Tubbs, J.L. / Arvai, A.S. / Tainer, J.A.

Citation

Journal: Mol.Cell / Year: 2012
Title: Atl1 Regulates Choice between Global Genome and Transcription-Coupled Repair of O(6)-Alkylguanines.
Authors: Latypov, V.F. / Tubbs, J.L. / Watson, A.J. / Marriott, A.S. / McGown, G. / Thorncroft, M. / Wilkinson, O.J. / Senthong, P. / Butt, A. / Arvai, A.S. / Millington, C.L. / Povey, A.C. / ...

History

Deposition	Apr 13, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 20, 2012	Provider: repository / Type: Initial release
Revision 1.1	Aug 1, 2012	Group: Database references
Revision 1.2	Mar 29, 2017	Group: Structure summary
Revision 1.3	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4enn.cif.gz	171 KB	Display	PDBx/mmCIF format
PDB format	pdb4enn.ent.gz	137.2 KB	Display	PDB format
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Validation report

Summary document	4enn_validation.pdf.gz	460.8 KB	Display	wwPDB validaton report
Full document	4enn_full_validation.pdf.gz	487.5 KB	Display
Data in XML	4enn_validation.xml.gz	15.5 KB	Display
Data in CIF	4enn_validation.cif.gz	20.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/en/4enn ftp://data.pdbj.org/pub/pdb/validation_reports/en/4enn	HTTPS FTP

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Related structure data

Related structure data	4enjC 4enkC 4enmC 3gvaS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2xjq-d 4ai3-d 4ai1-d 4ai0-d 2ije-d 5nyp-d 5n2q-d 4ai2-d 1jhp-d 5brk-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) 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
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PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: Alkyltransferase-like protein 1

B: Alkyltransferase-like protein 1

C: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

D: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

E: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

F: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

43.5 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Alkyltransferase-like protein 1

C: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

D: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

defined by author&software
21.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Alkyltransferase-like protein 1

E: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

F: RNA (5'-R(*GP*CP*CP*AP*TP*GP*(C6G)P*CP*TP*AP*GP*TP*A)-3')

defined by author&software
21.8 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	85.154, 85.154, 150.715
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	92
Space group name H-M	P4₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
1	2
2	2
1	3
2	3

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain C and (resseq 201:213)
2	1	1	chain E and (resseq 201:213)
1	1	2	chain D and (resseq 201:213)
2	1	2	chain F and (resseq 201:213)
1	1	3	chain A and (resseq 1:108 )
2	1	3	chain B and (resseq 1:108 )

NCS ensembles :

ID
1
2
3

#1: Protein	Alkyltransferase-like protein 1 Mass: 13662.412 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Schizosaccharomyces pombe 972h- (yeast) Strain: 972 / ATCC 24843 / Gene: atl1, SPAC1250.04c / Production host: Escherichia coli (E. coli) / References: UniProt: Q9UTN9
#2: DNA chain	RNA (5'-R(GPCPCPAPTPGP(C6G)PCPTPAPGPTPA)-3') Mass: 4049.646 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source*: (synth.) synthetic construct (others)

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.24 Å³/Da / Density % sol: 62.05 %
Crystal grow	Temperature: 288 K / Method: vapor diffusion, hanging drop / pH: 6.2 Details: 20% mPEG 2000, 5% sodium formate, 25% sodium chloride, 0.2M imidazole-malate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 288K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 12.3.1 / Wavelength: 1.1158 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 28, 2009
Radiation	Monochromator: ML crystals / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1158 Å / Relative weight: 1
Reflection	Resolution: 2.8448→50 Å / Num. all: 13069 / Num. obs: 13069 / % possible obs: 95.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0
Reflection shell	Resolution: 2.8448→2.95 Å / % possible all: 77

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.6.1_357)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3GVA

3gva

Resolution: 2.8448→43.269 Å / SU ML: 0.34 / σ(F): 0.12 / Phase error: 36.87 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2783	1186	10.11 %
R_work	0.2175	-	-
obs	0.2238	11727	86.04 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 60 Å² / k_sol: 0.266 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	22.0975 Å²	0 Å²	-0 Å²
2-	-	22.0975 Å²	-0 Å²
3-	-	-	-56.7917 Å²

Refinement step

Cycle: LAST / Resolution: 2.8448→43.269 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	1780	1076	0	0	2856

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	3032
X-RAY DIFFRACTION	f_angle_d	1.802	4316
X-RAY DIFFRACTION	f_dihedral_angle_d	30.846	1276
X-RAY DIFFRACTION	f_chiral_restr	0.083	452
X-RAY DIFFRACTION	f_plane_restr	0.007	376

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	C	269	X-RAY DIFFRACTION	POSITIONAL
1	2	E	269	X-RAY DIFFRACTION	POSITIONAL	0.111
2	1	D	269	X-RAY DIFFRACTION	POSITIONAL
2	2	D	269	X-RAY DIFFRACTION	POSITIONAL	0.162
3	1	A	891	X-RAY DIFFRACTION	POSITIONAL
3	2	B	891	X-RAY DIFFRACTION	POSITIONAL	0.044

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 (%)
2.8448-2.9743	0.4766	98	0.3924	844	X-RAY DIFFRACTION	57
2.9743-3.1311	0.437	118	0.3674	1063	X-RAY DIFFRACTION	71
3.1311-3.3272	0.2964	148	0.2408	1271	X-RAY DIFFRACTION	85
3.3272-3.5839	0.2816	151	0.2392	1360	X-RAY DIFFRACTION	90
3.5839-3.9444	0.2863	156	0.229	1388	X-RAY DIFFRACTION	92
3.9444-4.5146	0.2446	165	0.2019	1485	X-RAY DIFFRACTION	96
4.5146-5.6859	0.2981	169	0.1972	1521	X-RAY DIFFRACTION	97
5.6859-43.2743	0.2285	181	0.1719	1609	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	0.2052	-0.0106	0.0768	0.0169	-0.0519	0.0292	0.7084	1.7963	0.4588	0.2857	-0.3387	-0.868	0.5047	-0.6491	-0.0022	1.0098	-0.1889	0.263	1.1503	0.0705	1.0506	5.0361	31.3459	-39.2282
2	0.0706	0.0234	-0.0441	0.0424	-0.0812	0.2475	-0.6661	2.1327	0.0542	1.2592	-1.9281	-0.7013	0.5793	-0.2654	-0.0021	0.7609	-0.1861	-0.0432	0.8959	0.3865	1.0346	6.8351	32.8806	-32.8402
3	0.3655	0.202	0.1628	0.2851	0.3033	0.2382	-1.3573	1.3116	-0.327	-1.3826	0.7679	0.5992	-2.3301	-2.2014	-0.0076	1.0171	-0.1767	0.2511	0.6076	-0.0618	0.9613	8.483	37.9332	-26.4053
4	0.0274	0.0452	-0.0738	0.3063	-0.149	0.1319	0.6321	1.8905	-0.009	1.2618	0.4375	0.1615	1.0426	2.5107	0.0043	1.2729	0.1472	0.0935	1.2776	0.0058	0.9635	8.8815	38.8225	-14.6811
5	0.17	0.3387	-0.0435	0.5052	-0.0318	0.2821	-0.0397	1.1221	-0.5559	0.5235	-1.2092	0.2426	-0.078	-1.7744	0.0056	0.8396	0.0688	0.3009	0.9924	-0.044	0.9428	3.325	29.3528	-21.6462
6	0.2847	-0.0477	0.1582	0.2355	0.1664	0.2363	0.9956	-2.7696	-0.5066	0.7488	-1.4954	1.3848	0.3748	-1.7242	0.0032	1.122	-0.092	0.0745	0.9874	-0.0249	0.9903	-1.3777	32.0295	-27.4731
7	0.4731	0.1392	-0.6401	0.2767	-0.1298	0.569	-1.7638	2.1893	0.3033	-2.5332	1.5084	0.4168	1.8889	-0.6343	-0.0254	1.2129	-0.1331	0.2459	0.4322	0.0697	0.8735	1.6688	23.2966	-28.6327
8	0.5045	0.0029	-0.1844	0.0914	-0.0834	0.1394	1.3771	-0.723	0.8935	-0.1269	1.7985	0.3322	1.1815	1.5801	0.0055	-0.3582	2.0209	-0.2795	-1.7509	0.4763	0.8366	9.9029	25.9671	-27.9975
9	-0.0133	-0.1317	0.0505	0.3999	-0.0062	0.3413	-1.5831	1.6267	-1.8021	0.8032	-0.7503	-3.1335	-1.0642	0.6574	-0.005	1.0486	0.1309	-0.0341	1.695	0.0565	1.1707	18.7626	28.9775	-29.0328
10	0.4154	-0.2071	0.1832	0.1448	0.1143	0.2406	0.6017	0.5676	1.3875	-0.348	0.1996	-0.9273	0.4965	3.3034	0.0242	1.2425	0.1804	0.0342	0.7997	-0.0084	0.9107	18.7253	37.3003	-25.4959
11	1.248	-0.6461	-2.3133	0.422	1.2656	4.6311	2.1882	0.8676	1.5871	1.276	0.791	-1.6894	-1.3932	2.0582	0.0973	0.9652	0.7716	-0.2769	0.4509	0.043	1.0675	13.6118	33.0259	-19.194
12	0.0424	-0.0129	-0.0133	0.1006	0.0283	-0.0002	0.2947	0.5615	-0.3502	0.0713	-0.2276	0.343	0.9642	0.0828	0.0015	1.2435	0.0237	0.3265	0.6954	0.1605	1.3143	6.4479	23.5975	-14.3217
13	0.4391	0.1534	-0.0734	0.1105	-0.1238	0.0997	-2.8317	1.5975	-2.0658	-1.6788	0.3055	-0.8233	2.1437	-0.7307	0.0086	1.6509	0.0935	0.2722	1.0578	-0.264	1.3382	14.8488	20.2633	-18.1551
14	0.1796	-0.0547	-0.0179	0.346	0.0277	0.0129	0.5864	0.8183	-1.1193	-0.5699	0.1632	1.0643	0.5272	0.2543	-0.0084	1.877	-0.1259	-0.0572	2.2047	0.3731	1.2802	21.0244	22.1681	-18.0391
15	0.0783	-0.0193	0.1247	0.1354	-0.0189	0.1418	-0.0026	-0.5394	-1.8701	1.0901	-0.0947	-1.8048	-0.1166	0.353	-0.0023	1.5419	-0.0069	-0.1224	1.5113	0.408	1.0486	19.8128	30.6553	-14.5571
16	0.1499	0.0607	0.1424	0.0964	0.0868	0.1899	-0.6039	-1.3487	0.484	-0.0132	0.3747	-2.5014	-0.289	1.5369	0.0063	2.0581	0.31	-0.3035	1.2019	0.0653	0.8862	16.2285	35.4841	-9.6561
17	0.3261	-0.1522	0.205	0.0801	-0.1166	0.1864	0.1183	-1.8991	-0.5382	0.8715	0.1071	-2.6744	0.3667	1.9245	0.0008	2.025	0.5444	0.0252	2.0934	-0.0246	1.066	13.4536	25.5126	-4.4918
18	0.1141	-0.0646	0.13	0.0074	0.0032	0.0725	0.1988	1.2387	0.7146	0.392	-1.0165	-1.4762	-0.8033	-1.3329	0.0052	3.0569	-0.1896	-0.099	1.3715	0.2016	1.0245	13.3048	19.363	-7.7649
19	0.3421	-0.1255	0.0065	0.0199	-0.0271	0.0673	-0.2415	-0.4564	1.6469	0.1126	1.5151	-0.4365	0.5719	-0.4393	-0.0009	2.4583	0.1616	0.7448	1.2639	0.2373	0.9421	4.2964	30.9678	-7.5093
20	0.2704	0.029	0.0454	0.0752	-0.0687	0.2576	1.2804	-2.5686	1.4946	-0.5611	0.8397	1.1594	-0.6319	0.3553	0.0008	1.194	0.1067	0.197	1.2477	0.2912	1.3045	2.1281	36.2928	-13.9883
21	0.3014	-0.0651	0.0089	0.3249	-0.2145	0.0923	1.0314	0.1756	-0.6824	0.0551	1.1922	0.9209	-0.145	-0.318	0.0003	1.5677	0.0088	0.2225	1.6928	-0.4947	1.299	6.724	6.9199	-39.1865
22	0.7651	-0.6984	1.5447	0.4213	-0.4503	1.1568	-0.5187	0.1411	-0.7681	0.1237	0.1807	-0.6722	1.4142	0.1827	-0.0022	1.2378	0.0254	0.1643	0.7133	-0.0501	1.0912	9.2016	17.9066	-24.7787
23	-0.0136	-0.1299	0.1489	0.262	-0.1653	-0.0524	2.0776	0.5857	-0.3929	-1.1169	-1.9607	-0.0431	1.9431	-2.652	0.0058	1.4209	-0.3513	0.4613	1.5766	0.2791	1.4033	-7.147	14.311	-16.2096
24	0.2183	0.1706	0.0007	0.2049	0.02	0.0263	-1.2153	1.6641	0.4665	-0.1136	1.0411	-0.0271	0.4367	-0.4556	-0.0072	1.3664	0.1381	0.2029	0.9966	0.3466	1.0244	14.5538	39.8541	-35.4787
25	0.0101	0.049	-0.0135	0.2318	-0.0677	0.055	-1.046	-0.3943	-1.1344	1.5871	-1.6466	-0.5839	1.3491	2.2368	-0.0014	0.9501	-0.0723	0.2565	0.8259	0.2159	1.1576	12.6698	38.5765	-41.875
26	0.1723	-0.1739	0.2166	0.4551	-0.0034	0.2885	1.578	-0.9676	-0.3436	1.6902	-1.8804	-0.6163	-3.085	-2.3646	0.0052	0.6261	0.192	-0.2725	1.1477	0.3188	0.8551	7.3113	37.8708	-48.2206
27	0.0285	0.0919	-0.0486	0.0799	-0.1948	0.1001	-0.6708	1.1672	0.9246	-0.0424	-0.7327	-0.8499	1.495	-0.8029	-0.0015	0.2862	0.108	-0.1064	1.5973	0.0809	0.754	5.2062	37.9578	-59.9227
28	0.567	0.1106	-0.1215	0.0781	0.1017	0.3961	-0.5943	1.0763	0.5586	2.1775	-0.8485	-0.4659	-1.8365	-0.8516	0.0029	0.8483	-0.1221	0.0495	0.5722	0.2104	1.0268	15.8803	41.5091	-55.0346
29	0.0055	0.093	0.1079	0.1093	0.1527	0.1299	0.2463	0.3248	2.1099	-1.0425	-0.8794	0.1502	-1.6394	-0.7826	0.0031	1.0759	-0.129	-0.0669	1.0944	0.2562	1.037	13.696	45.8203	-48.854
30	0.2489	0.3561	0.2346	0.3466	0.2963	0.1962	-0.5696	-0.2948	1.1179	0.4099	-1.044	-0.6043	-1.0123	3.062	-0.0047	0.7015	-0.0795	-0.1751	0.9892	0.6079	1.2824	21.3388	43.8254	-45.3269
31	0.2869	0.0846	-0.2119	0.0514	-0.0848	0.1613	1.8396	1.9316	1.6914	-0.3495	0.5323	0.7964	-0.4663	1.0132	0.0102	0.8664	0.0169	0.1079	1.1039	0.1162	0.9487	19.0669	34.9939	-47.066
32	0.1842	-0.1786	-0.0696	0.0001	-0.003	0.0166	-0.77	-2.0816	-1.8695	1.2229	-1.5961	-0.1292	-0.0355	1.0802	-0.0133	1.3806	-0.3163	-0.1614	1.0421	0.0912	1.1746	15.0802	26.4885	-46.3877
33	0.0118	0.1323	0.09	0.452	0.1223	0.1458	-0.2967	0.077	-0.4031	-0.8274	-1.0462	0.6634	3.1588	-1.0268	-0.0149	0.5546	-0.1683	-0.1327	0.9339	0.2096	1.1634	6.7348	27.6588	-49.6731
34	0.2457	0.1068	0.2268	0.1546	-0.0383	0.229	-1.9119	2.2112	-0.0588	0.3972	0.6806	0.1404	0.9136	1.8837	-0.0034	-0.8001	0.7791	0.1591	1.2508	-0.0172	0.9191	11.4277	32.5743	-55.8182
35	0.1696	0.0524	0.1087	-0.0499	0.0886	0.0559	0.8503	0.1328	-0.3931	-1.0163	-0.0465	-1.31	-0.7848	-0.1701	-0.0043	1.3357	0.3667	0.1002	1.6483	0.3278	1.1021	21.4216	37.3729	-60.3538
36	0.2243	0.121	0.0369	0.149	0.002	-0.0072	-0.4566	-0.9013	-0.6945	1.6836	-1.9677	-2.7516	0.5849	0.8821	-0.01	1.6439	0.132	-0.1879	1.6107	0.43	1.8338	24.8689	26.4792	-55.4195
37	0.1537	-0.1899	0.1265	0.2553	-0.194	0.1216	2.1594	1.2561	-0.0323	1.0041	1.0133	-1.4438	0.6775	1.0948	-0.0036	2.2899	0.5361	0.4473	1.6892	-0.092	1.1199	16.6878	25.3756	-59.5159
38	0.0255	0.0507	-0.0521	0.1094	-0.0575	0.0646	-0.5389	0.0353	-1.9118	-0.5446	1.415	-0.8105	-0.56	-0.9487	0.0045	1.0533	0.0984	0.3564	1.7899	0.2795	1.0784	11.5692	27.9158	-63.7336
39	0.252	-0.1109	-0.0459	-0.007	0.1655	0.1212	-0.2664	2.0242	-1.5582	-2.3664	0.6501	0.4228	2.5758	1.7052	0.0009	0.9233	0.0449	0.0467	2.0495	0.2773	1.1028	9.4124	31.8523	-67.0821
40	0.125	0.0458	0.1575	0.0715	-0.0475	0.2246	-1.071	1.5243	0.2892	1.0004	-0.6938	-0.2175	-1.2645	1.8853	-0.0067	2.3343	0.2433	-0.028	2.4	-0.065	1.0715	24.4601	32.0746	-70.6557
41	0.063	0.0395	0.0738	0.0656	-0.0125	0.1101	-0.8923	1.5	-1.48	-0.206	0.7153	-1.1112	0.3775	0.642	-0.0006	1.3379	0.2648	0.2506	1.8804	0.2426	1.0477	21.449	33.0411	-66.652
42	0.0908	0.16	-0.3063	0.0865	-0.1824	0.3336	-0.3044	2.2718	2.1866	-1.8455	1.1189	1.4694	0.1633	1.0372	0.0009	1.2811	0.0265	0.3779	1.7129	0.4113	1.0782	11.0628	44.0997	-63.0002
43	0.1403	-0.2109	-0.0635	0.2136	0.088	0.0782	0.4909	-0.1425	0.2912	-0.1663	1.3153	0.1414	-0.4376	1.66	0.005	2.0369	-0.0131	-0.5141	1.1936	0.2306	1.1852	38.2747	35.2379	-36.2539
44	0.5264	0.1842	0.4257	0.3723	0.4695	0.0191	0.0282	0.2085	-0.7645	0.9292	-0.3425	-0.4961	-0.6358	0.1762	-0.0013	0.8848	0.0475	-0.0628	1.3664	0.0886	1.0432	26.8593	34.7733	-50.5382
45	0.0543	0.0639	-0.0113	0.5664	0.6151	0.4634	-1.4816	0.4533	1.6753	-1.0522	0.9633	-0.4023	-1.7227	2.0365	-0.0041	1.7136	-0.3183	0.1249	1.8046	0.6413	1.3159	31.8974	51.2119	-58.3484
46	0.1541	-0.0035	-0.2462	0.6483	0.0548	0.0248	1.0658	-0.7777	-0.3467	0.7341	0.1329	0.606	-1.9194	-0.1294	0.0031	1.1564	-0.0456	0.3657	1.3381	-0.0186	0.9755	0.9425	16.761	-30.9316
47	0.3184	0.6004	-0.2496	0.5499	0.2152	-0.1095	0.1359	1.1518	-0.1324	1.31	0.0054	-1.1509	1.0471	0.1711	-0.001	1.1745	-0.0375	0.2092	1.4897	-0.5248	1.3756	13.3864	11.2019	-40.8932
48	0.298	0.1614	-0.0366	0.377	-0.3903	0.2413	1.0508	0.0417	-1.07	1.2187	-0.3952	1.4272	-1.1115	-0.9265	0.004	1.8821	-0.0369	0.0249	1.8803	-0.3793	1.2153	7.0413	1.3098	-53.8174
49	0.8917	-0.3316	-0.0423	0.4771	0.2494	0.2292	0.2398	0.9257	0.7034	0.0866	0.1469	-0.2519	-2.0608	2.0002	0.0063	1.2261	-0.3985	-0.1972	1.4739	0.5464	1.0502	29.0456	42.3647	-44.0228
50	0.4475	0.0463	-0.2359	0.4481	0.4252	0.6034	-0.0711	0.4856	-0.5021	1.0937	0.585	-0.1751	0.9628	1.0446	0.0044	1.3138	0.0338	-0.4428	1.1378	0.2892	1.2771	32.8893	28.5519	-35.0441
51	0.1132	0.2072	-0.1811	0.2444	0.1183	0.7362	-0.3175	3.8514	1.3245	1.9905	0.3841	-0.6847	-1.2542	-2.0338	0.0185	1.4151	0.0458	-0.2558	1.3982	0.0204	1.1099	43.0655	32.6213	-21.5919

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:5)
2	X-RAY DIFFRACTION	2	(chain A and resid 6:10)
3	X-RAY DIFFRACTION	3	(chain A and resid 11:16)
4	X-RAY DIFFRACTION	4	(chain A and resid 17:22)
5	X-RAY DIFFRACTION	5	(chain A and resid 23:29)
6	X-RAY DIFFRACTION	6	(chain A and resid 30:34)
7	X-RAY DIFFRACTION	7	(chain A and resid 35:39)
8	X-RAY DIFFRACTION	8	(chain A and resid 40:45)
9	X-RAY DIFFRACTION	9	(chain A and resid 46:50)
10	X-RAY DIFFRACTION	10	(chain A and resid 51:55)
11	X-RAY DIFFRACTION	11	(chain A and resid 56:59)
12	X-RAY DIFFRACTION	12	(chain A and resid 60:65)
13	X-RAY DIFFRACTION	13	(chain A and resid 66:70)
14	X-RAY DIFFRACTION	14	(chain A and resid 71:76)
15	X-RAY DIFFRACTION	15	(chain A and resid 77:81)
16	X-RAY DIFFRACTION	16	(chain A and resid 82:87)
17	X-RAY DIFFRACTION	17	(chain A and resid 88:92)
18	X-RAY DIFFRACTION	18	(chain A and resid 93:98)
19	X-RAY DIFFRACTION	19	(chain A and resid 99:103)
20	X-RAY DIFFRACTION	20	(chain A and resid 104:108)
21	X-RAY DIFFRACTION	21	(chain C and resid 1:4)
22	X-RAY DIFFRACTION	22	(chain C and resid 5:9)
23	X-RAY DIFFRACTION	23	(chain C and resid 10:13)
24	X-RAY DIFFRACTION	24	(chain B and resid 1:5)
25	X-RAY DIFFRACTION	25	(chain B and resid 6:10)
26	X-RAY DIFFRACTION	26	(chain B and resid 11:16)
27	X-RAY DIFFRACTION	27	(chain B and resid 17:21)
28	X-RAY DIFFRACTION	28	(chain B and resid 22:27)
29	X-RAY DIFFRACTION	29	(chain B and resid 28:32)
30	X-RAY DIFFRACTION	30	(chain B and resid 33:39)
31	X-RAY DIFFRACTION	31	(chain B and resid 40:45)
32	X-RAY DIFFRACTION	32	(chain B and resid 46:50)
33	X-RAY DIFFRACTION	33	(chain B and resid 51:55)
34	X-RAY DIFFRACTION	34	(chain B and resid 56:59)
35	X-RAY DIFFRACTION	35	(chain B and resid 60:67)
36	X-RAY DIFFRACTION	36	(chain B and resid 68:73)
37	X-RAY DIFFRACTION	37	(chain B and resid 74:78)
38	X-RAY DIFFRACTION	38	(chain B and resid 79:83)
39	X-RAY DIFFRACTION	39	(chain B and resid 84:89)
40	X-RAY DIFFRACTION	40	(chain B and resid 90:94)
41	X-RAY DIFFRACTION	41	(chain B and resid 95:99)
42	X-RAY DIFFRACTION	42	(chain B and resid 100:108)
43	X-RAY DIFFRACTION	43	(chain E and resid 1:4)
44	X-RAY DIFFRACTION	44	(chain E and resid 5:9)
45	X-RAY DIFFRACTION	45	(chain E and resid 10:13)
46	X-RAY DIFFRACTION	46	(chain D and resid 1:4)
47	X-RAY DIFFRACTION	47	(chain D and resid 5:9)
48	X-RAY DIFFRACTION	48	(chain D and resid 10:13)
49	X-RAY DIFFRACTION	49	(chain F and resid 1:4)
50	X-RAY DIFFRACTION	50	(chain F and resid 5:9)
51	X-RAY DIFFRACTION	51	(chain F and resid 10:13)

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