PDB-3ty6: ATP-dependent Protease HslV from Bacillus anthracis str. Ames

ID or keywords:

Entry

Database: PDB / ID: 3ty6

Title

ATP-dependent Protease HslV from Bacillus anthracis str. Ames

Components

ATP-dependent protease subunit HslV

Keywords

HYDROLASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / alpha-beta-beta-alpha sandwich / peotease / cytosol

Function / homology

Function and homology information

HslU-HslV peptidase / HslUV protease complex / proteasome core complex / threonine-type endopeptidase activity / : / metal ion binding
Similarity search - Function

Biological species

Bacillus anthracis (anthrax bacterium)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.498 Å

Authors

Kim, Y. / Mulligan, R. / Kwon, K. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: ATP-dependent Protease HslV from Bacillus anthracis str. Ames
Authors: Kim, Y. / Mulligan, R. / Kwon, K. / Anderson, W.F. / Joachimiak, A.

History

Deposition	Sep 23, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 5, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2018	Group: Advisory / Database references / Category: citation_author / pdbx_unobs_or_zero_occ_atoms / Item: _citation_author.name
Revision 1.2	Sep 13, 2023	Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms / 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 / _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	3ty6.cif.gz	422.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3ty6.ent.gz	356.1 KB	Display	PDB format
PDBx/mmJSON format	3ty6.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3ty6_validation.pdf.gz	494.7 KB	Display	wwPDB validaton report
Full document	3ty6_full_validation.pdf.gz	516.7 KB	Display
Data in XML	3ty6_validation.xml.gz	39.4 KB	Display
Data in CIF	3ty6_validation.cif.gz	53.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ty/3ty6 ftp://data.pdbj.org/pub/pdb/validation_reports/ty/3ty6	HTTPS FTP

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Related structure data

Related structure data	2z3bS S: Starting model for refinement
Similar structure data	2z3a-d 4hnz-d 2z3b-2 6kui-1 2z3b-1 4ho7-1 1m4y-1 1g3k-1 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
Other databases	TargetDB: IDP01137

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#80 - Aug 2006 AAA+ Proteases similarity (7) #176 - Aug 2014 Dynein similarity (6) #166 - Oct 2013 Proteasome similarity (5) #60 - Dec 2004 Ubiquitin similarity (5)

Deposited unit

A: ATP-dependent protease subunit HslV

B: ATP-dependent protease subunit HslV

C: ATP-dependent protease subunit HslV

D: ATP-dependent protease subunit HslV

E: ATP-dependent protease subunit HslV

F: ATP-dependent protease subunit HslV

hetero molecules

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

1

A: ATP-dependent protease subunit HslV

B: ATP-dependent protease subunit HslV

C: ATP-dependent protease subunit HslV

D: ATP-dependent protease subunit HslV

E: ATP-dependent protease subunit HslV

F: ATP-dependent protease subunit HslV

hetero molecules

A: ATP-dependent protease subunit HslV

B: ATP-dependent protease subunit HslV

C: ATP-dependent protease subunit HslV

D: ATP-dependent protease subunit HslV

E: ATP-dependent protease subunit HslV

F: ATP-dependent protease subunit HslV

hetero molecules

defined by author&software
238 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	140.255, 127.543, 90.100
Angle α, β, γ (deg.)	90.00, 130.03, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	ATP-dependent protease subunit HslV Mass: 19744.691 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Strain: Ames / Gene: BAS3681, BA_3968, GBAA_3968, hslV / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 magic / References: UniProt: Q81WK5, HslU-HslV peptidase
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 61 / 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: 2.6 Å³/Da / Density % sol: 52.77 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.1 M Tris pH 8.5, 2.5 M Ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.97924 Å
Detector	Type: ADSC QUANTUM 210r / Detector: CCD / Date: Jul 21, 2010 / Details: mirrors
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97924 Å / Relative weight: 1
Reflection	Resolution: 2.5→50 Å / Num. all: 41877 / Num. obs: 41877 / % possible obs: 99.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.2 % / B_iso Wilson estimate: 73.67 Å² / R_sym value: 0.053 / Net I/σ(I): 16.5
Reflection shell	Resolution: 2.5→2.54 Å / Redundancy: 4.1 % / Mean I/σ(I) obs: 2.1 / Num. unique all: 2038 / R_sym value: 0.744 / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		data collection
HKL-3000		phasing
PHENIX		model building
PHENIX	(phenix.refine: dev_851)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDBID 2Z3B

2z3b

Resolution: 2.498→41.076 Å / Isotropic thermal model: mixed / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 26.26 / Stereochemistry target values: TWIN_LSQ_F

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.204	2114	5.05 %	random
R_work	0.165	-	-	-
all	0.166	41861	-	-
obs	0.166	41861	99.63 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 93.909 Å² / k_sol: 0.367 e/Å³

Displacement parameters

B_iso mean: 86 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-14.8826 Å²	-0 Å²	-3.9106 Å²
2-	-	11.6083 Å²	0 Å²
3-	-	-	3.2743 Å²

Refinement step

Cycle: LAST / Resolution: 2.498→41.076 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8063	0	30	61	8154

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	8200
X-RAY DIFFRACTION	f_angle_d	1.101	11031
X-RAY DIFFRACTION	f_dihedral_angle_d	15.404	2958
X-RAY DIFFRACTION	f_chiral_restr	0.085	1252
X-RAY DIFFRACTION	f_plane_restr	0.004	1418

LS refinement shell

Refine-ID: X-RAY DIFFRACTION

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection obs	% reflection obs (%)
2.4987-2.5568	0.4032	143	0.3485	2639	2782	94
2.5568-2.6206	0.343	124	0.3256	2604	2728	95
2.6206-2.6913	0.3647	122	0.3178	2689	2811	96
2.6913-2.7703	0.3471	142	0.301	2606	2748	95
2.7703-2.8595	0.352	145	0.3045	2650	2795	95
2.8595-2.9614	0.3224	146	0.2837	2662	2808	95
2.9614-3.0795	0.2963	138	0.2692	2637	2775	95
3.0795-3.2192	0.3068	135	0.2511	2630	2765	95
3.2192-3.3882	0.2543	144	0.215	2697	2841	95
3.3882-3.5993	0.2502	158	0.1919	2594	2752	94
3.5993-3.8755	0.2121	158	0.1644	2647	2805	94
3.8755-4.2622	0.1651	146	0.1371	2637	2783	94
4.2622-4.8716	0.1318	128	0.1017	2651	2779	95
4.8716-6.1098	0.1522	139	0.1205	2669	2808	95
6.1098-20.3154	0.1446	140	0.0986	2684	2824	94

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	1.8364	-0.9589	0.3171	1.5162	-0.7665	6.7356	0.0436	0.3483	0.0125	-0.1479	0.1955	-0.0694	0.0974	0.0286	0.704	1.0267	-0.0628	-0.0126	0.4687	0.0895	0.2349	26.0531	-18.7067	-22.0512
2	4.8991	2.2658	-0.7024	2.021	-1.2372	2.0329	0.3176	-0.5349	-0.1601	0.1712	-0.035	-0.2687	0.2129	0.0412	-0.2437	0.8387	-0.1575	-0.1303	0.3168	-0.0966	0.1936	31.3619	-18.0438	-17.4962
3	6.9246	1.0459	-4.3631	7.5838	-4.5572	7.573	1.197	-0.8343	-0.2458	0.4931	-0.62	-0.1875	-0.9548	-0.967	-0.4517	0.9622	-0.009	-0.0585	0.7934	0.2672	0.3532	15.5844	-24.8256	-9.752
4	4.1518	0.7542	2.7107	4.612	0.6748	1.7947	-0.1882	-0.8513	0.0786	0.3606	-0.2486	-0.0951	-0.0765	-0.4713	0.4683	0.7872	-0.1231	-0.1073	0.6768	0.1085	0.2348	15.5802	-15.097	-11.2081
5	6.8566	1.3888	1.1425	8.4125	-2.7469	3.5817	0.5037	-0.565	-0.3282	0.3108	-0.6155	0.1458	0.5957	-0.4303	0.0375	0.7705	-0.1876	-0.1516	0.8022	0.1186	0.2764	6.0937	-14.0013	-16.7832
6	2.4994	-2.352	-2.257	4.37	3.8363	4.2324	0.0826	-0.2613	0.2828	-1.7789	0.9505	0.2515	-1.1239	-0.3346	-0.9	0.9976	-0.0884	-0.0836	0.6362	0.1984	0.3766	16.5606	-7.6738	-18.106
7	2.1679	-0.8875	-0.6616	1.8257	-0.0072	1.7767	0.2847	0.3832	-0.1124	-0.5685	-0.3288	0.1687	-0.04	-0.1119	-0.0153	0.8534	-0.077	-0.1929	0.6625	0.1697	0.2963	14.7204	-19.5314	-24.9716
8	7.8719	1.5156	-0.6982	6.5676	0.2004	8.4253	-0.2932	0.0063	-0.8483	0.1562	0.4323	0.051	1.0442	0.2797	-0.2318	0.8108	0.0271	-0.0323	0.4402	-0.0203	0.1703	27.6616	-28.7161	-29.7091
9	8.6189	5.644	-6.2188	5.7659	-4.8277	5.0097	0.762	-0.2687	0.2098	0.1781	-0.4637	0.4815	0.0183	0.6391	0.0119	0.8994	-0.1201	-0.1874	0.5035	0.2011	0.4681	31.5361	-22.7543	-19.8224
10	7.9423	0.8378	4.8011	3.357	-0.8946	5.9971	-0.0408	0.4391	-0.0106	0.3241	0.2261	-0.144	-0.685	1.2268	-0.0891	0.8813	-0.1852	-0.0744	0.6323	-0.0582	0.2264	3.231	-8.0065	-40.1783
11	2.4734	1.2664	-1.8051	2.8942	-0.5891	1.3668	-0.2866	-0.4257	-0.6178	-0.1487	0.4996	0.3394	0.6325	-0.4155	0.1086	0.7326	-0.1017	-0.106	0.3905	0.1979	0.205	0.7986	-12.1084	-40.7033
12	6.6343	0.3926	-3.9827	1.7859	-0.1186	2.5756	0.2416	-0.0742	0.2589	-0.336	0.1005	0.0201	-0.1692	-0.3012	-0.2755	0.8291	0.0788	-0.0051	0.4414	0.1669	0.2276	11.876	-15.662	-34.5942
13	2.9791	3.4457	2.137	5.4965	0.5624	3.9454	-0.3867	-0.9142	-0.8133	1.5078	0.5925	0.781	2.4937	-1.1368	0.0076	1.5143	0.0141	0.4327	0.8281	0.1713	0.9446	-11.0539	-10.9886	-30.4974
14	7.3835	0.6944	5.0415	3.1558	-0.7188	7.2358	0.0251	-1.5722	-0.1408	0.4446	0.2715	0.3604	-0.7324	-1.2604	-0.1334	0.777	-0.0974	-0.0457	0.8367	0.1776	0.2407	-4.1097	-4.7901	-26.9073
15	5.7925	5.8129	1.0999	7.5281	2.8916	5.1392	0.9	0.2052	2.8335	1.6233	-0.3831	0.6724	1.1723	-0.1851	-0.4501	1.0613	0.3005	0.1403	0.8114	0.0398	0.8068	-8.8656	5.3635	-28.6523
16	8.6389	-2.2528	1.2836	1.3749	-1.2706	2.732	0.03	0.0891	1.0067	0.4606	0.1943	0.1663	0.2896	-0.3207	-0.1795	0.6898	-0.0864	-0.0135	0.4325	0.1573	0.4344	-1.4753	0.6355	-32.578
17	5.569	-2.0751	2.7699	3.4588	2.0094	6.281	-0.6861	0.013	0.3634	-0.1585	1.146	0.3964	-0.5382	-0.4185	-0.0375	0.7089	-0.1754	-0.035	0.6135	0.2323	0.4846	-1.7084	1.9582	-40.8435
18	5.8925	-1.9708	0.0256	5.8317	1.16	6.4723	-0.2957	0.8861	0.1754	-0.9971	-0.1935	0.6573	0.3758	-0.4669	0.6819	0.6144	-0.1587	-0.1034	0.4453	0.0882	0.271	-2.3124	-6.8301	-54.0236
19	2.0001	3.6684	5.2309	5.8686	2.2791	8.496	-0.7614	0.4735	-1.5272	0.1304	0.9853	-0.0999	1.9773	0.0368	-0.164	0.9861	-0.011	0.0064	0.3979	0.0401	0.367	1.6021	-13.9426	-49.1511
20	5.1685	1.322	-3.7868	2.7205	1.0186	4.429	-0.8892	-0.1253	-0.8544	0.2275	0.8938	0.5307	0.9897	-0.3789	1.231	0.9313	-0.1039	-0.0238	0.6396	0.343	0.4872	3.3604	-14.9911	-41.9117
21	4.4663	0.2123	-2.793	1.8671	1.2111	2.8321	-0.3293	-0.4092	-0.1696	0.1152	0.6032	0.4356	0.3989	-1.0984	-0.3757	0.7817	-0.137	-0.0386	0.8231	0.1593	0.1756	-3.4757	23.886	-46.5976
22	7.1696	-4.2325	-6.1901	7.0443	2.1149	5.8654	-1.432	0.5131	0.8672	-0.208	0.535	0.2503	1.5389	-0.3106	0.1873	1.3654	-0.1652	-0.3997	0.4786	0.0148	0.6474	-0.4394	9.4584	-45.7892
23	9.8749	-0.943	-4.3057	3.2787	2.9196	3.856	-0.4701	-2.2808	-0.3579	0.9463	-0.2684	2.1111	0.8724	-2.0675	0.576	0.6507	0.0197	0.0147	1.5423	0.0891	0.968	-15.6964	25.5186	-36.9322
24	1.7204	-1.0507	2.4093	7.768	3.0295	6.213	0.566	-0.5014	-0.4664	1.1871	-0.8615	0.9887	0.9591	-1.5298	0.4993	1.0122	-0.4226	0.0113	0.9809	-0.0752	0.3375	-8.0143	22.2511	-31.2334
25	5.43	-2.2381	2.5748	2.1549	-2.649	5.6463	0.5115	-1.7183	0.2267	0.1253	0.3127	0.3221	0.8762	-1.9998	-0.718	0.9245	-0.394	0.0612	1.0991	-0.0505	0.4568	-4.6989	31.5535	-26.3328
26	6.0131	-4.3429	0.2413	3.8698	0.1338	4.3146	0.4903	-0.715	0.5671	0.2257	-0.3977	-0.6411	0.4528	0.4288	-0.1279	0.6321	-0.1433	-0.0451	0.4871	0.034	0.238	2.0059	21.8705	-30.2927
27	3.7019	-0.4567	0.5988	3.9601	0.3017	6.7783	-0.0461	0.0176	0.4136	-0.217	-0.5208	0.0636	-0.9109	0.443	0.5075	0.6945	0.0306	-0.0466	0.4033	0.0172	0.1849	-0.608	32.4065	-38.6874
28	3.2463	0.0045	0.9456	6.9529	-1.0972	6.1793	-0.0408	0.0194	0.0997	-0.8496	0.1139	0.1111	0.1298	-1.1981	0.0059	0.67	-0.0197	-0.0823	0.5341	0.2016	0.2224	-0.8699	30.4193	-54.8896
29	3.752	-0.6037	-0.3418	2.6417	1.3619	6.7787	-0.1756	1.0789	0.2036	-0.0653	0.2006	0.1238	0.3766	-1.7747	0.0216	0.9011	-0.3969	-0.1951	0.9611	0.3156	0.4851	-3.7861	19.3414	-49.9667
30	6.87	-2.1567	2.1551	2.9352	-2.4144	6.6146	0.02	0.4407	0.2034	-0.7201	-0.2555	0.0327	1.0992	1.0824	0.1719	0.9035	-0.0413	0.066	0.7739	0.0569	0.3594	40.6522	42.6646	-39.5472
31	5.3284	-3.7184	3.2004	4.5089	-5.9765	9.3199	-0.4693	-0.7023	0.5514	-0.335	0.4167	-0.2714	0.1675	0.1277	-0.1615	0.5381	-0.1506	-0.0732	0.7797	-0.0356	0.4863	46.1564	42.0959	-34.8749
32	6.669	-3.7239	2.3612	3.8514	-3.4806	3.6412	-0.4084	0.9673	1.2718	-0.8067	0.4356	-0.9329	0.9717	-0.1794	0.0669	0.7144	-0.1301	-0.096	0.8106	0.2968	0.6712	51.2708	48.8023	-51.9588
33	5.0954	-1.4174	4.2182	8.0584	-3.1604	4.1061	-0.1555	0.6684	-0.0947	0.2467	-0.0848	-0.1026	-0.7031	0.8424	0.1488	0.461	-0.0591	-0.0412	0.5605	0.2233	0.3671	49.594	39.1119	-51.7352
34	5.798	2.0344	2.546	6.2206	-2.3332	3.0079	-0.7992	1.6072	0.3241	-0.4634	1.3474	0.0532	-0.3081	-0.4737	-0.4632	0.696	-0.092	-0.0712	0.9134	0.0947	0.2929	42.6077	38.0186	-60.1158
35	3.6187	-1.1853	0.0197	9.4916	-2.725	5.8108	0.4454	0.2502	-0.3671	0.0525	-0.1419	0.1858	0.6285	-0.022	-0.3431	0.5558	-0.1391	-0.1875	0.6779	0.0532	0.3192	41.5326	37.3415	-50.8633
36	3.1988	-2.1625	-0.9294	4.8773	3.599	3.279	0.1094	0.5642	0.3566	-0.074	-0.146	0.2349	0.1031	0.1417	-0.0477	0.717	-0.0341	-0.0252	0.4683	0.1945	0.2825	34.3463	41.3784	-48.472
37	9.0852	1.4718	-0.7434	8.8608	0.5689	9.0883	-0.095	-1.0761	-0.2855	0.2315	-0.838	-0.3855	-1.0606	-0.7671	0.8841	0.6561	0.0151	-0.1581	0.7887	0.0681	0.5065	30.2797	53.5061	-38.8515
38	4.8789	-2.2566	0.2172	5.5463	-1.3034	5.1378	0.2661	-0.9885	-0.2789	0.88	0.6355	-0.2714	-0.5656	0.0832	-0.5507	0.7186	-0.0434	-0.1855	0.7349	-0.0221	0.3467	38.1472	51.5805	-33.7611
39	5.9048	1.196	-0.3684	4.0156	-3.2737	2.7734	-0.0982	-0.4471	0.2731	0.701	0.3167	-0.2703	-0.7117	0.8744	-0.378	0.8107	0.0669	-0.113	0.8115	-0.1418	0.472	43.9904	46.7719	-34.5524
40	2.2042	-0.359	0.9907	3.4275	2.2435	4.6175	0.2336	-0.0656	0.1504	-0.0946	0.4708	-0.0189	-0.0676	0.106	-0.5626	0.7398	-0.1598	0.0117	0.5146	0.1816	0.2843	16.7427	33.2271	-62.4712
41	6.4724	1.3618	1.5845	4.4166	2.4241	2.298	0.0571	-0.4243	1.3022	-0.1879	-0.3732	-0.0037	0.0838	-0.2129	0.341	0.424	-0.1049	0.0012	0.5256	0.0453	0.5401	26.3213	37.8968	-58.0636
42	5.4979	1.3198	6.0964	4.9367	-0.2461	7.3923	0.2757	0.9447	0.2644	-1.0444	-0.3067	-0.9427	-0.8271	0.6577	-0.0319	0.6684	0.0589	0.0646	0.9185	0.076	0.3366	30.416	28.509	-69.5274
43	5.6727	0.532	1.1621	3.7262	0.4318	4.3893	0.72	0.5228	-0.843	-0.0801	-0.1357	-0.5215	0.6582	0.5466	-0.353	0.6652	-0.0391	-0.1954	0.4752	0.0701	0.2005	24.0348	21.5881	-66.6908
44	3.8792	0.6257	-1.0414	2.1551	0.1258	3.0689	0.0954	0.1231	0.2179	-0.233	-0.145	-0.167	-0.5437	-0.1568	-0.9915	0.724	-0.1435	-0.0897	0.6851	0.3259	0.2911	4.3022	30.9155	-61.7404
45	3.1799	-1.0712	5.4275	6.0272	-1.8523	9.4759	-0.0827	0.1504	1.6029	0.1816	-0.7338	0.4588	-0.7929	0.0853	0.8167	0.7687	-0.0722	0.0312	0.5859	0.0969	0.5653	9.8599	37.9113	-58.8639
46	6.5763	-0.175	-4.154	4.8262	2.2404	3.5643	0.868	0.0322	1.1978	-0.0999	0.2703	0.0098	-1.1217	0.338	-0.6012	0.691	0.0003	-0.1053	0.3597	0.0198	0.5902	17.251	38.9759	-58.3807
47	5.7725	3.9428	-0.7746	4.266	0.1713	0.5406	0.0617	-0.4197	1.0144	0.5072	-0.6471	0.3234	0.3582	0.0002	0.5887	0.8085	-0.2496	-0.2127	0.7433	0.0384	0.5229	13.7501	1.229	-61.6611
48	5.1078	0.4936	-1.0993	8.9447	1.786	2.2539	0.5758	0.3551	0.8218	-0.0875	-0.5658	0.1141	0.0674	0.6162	0.125	0.6606	-0.1544	-0.0692	0.7638	0.0973	0.345	11.6558	8.0434	-63.4739
49	4.118	2.2203	-4.8691	7.1834	-0.5594	6.4708	-0.7649	1.3802	0.6208	-1.3671	-0.1986	-0.5765	-0.9541	1.2337	0.8043	1.0313	-0.2828	-0.2647	1.2939	0.4364	0.6506	19.0949	-1.5292	-77.9245
50	3.6558	-0.7012	2.3446	1.9184	-0.4873	1.5172	-0.4658	0.9468	-0.3815	-0.8569	-0.2627	-0.1627	0.5357	-0.4927	0.6886	1.1403	-0.1588	0.143	1.0158	-0.0418	0.3013	25.8961	1.7566	-71.3544
51	6.4287	-1.3362	-1.1726	6.7571	1.2682	6.8674	0.2338	0.9731	-0.7225	-0.5466	-0.2068	-1.3358	1.3492	0.0389	0.2446	0.8647	0.106	0.2325	0.4814	-0.0651	0.7049	31.2346	-7.4053	-68.853
52	9.2904	4.4053	1.27	8.4524	0.5558	7.3963	-0.7004	0.887	0.9374	-0.1648	0.7579	-0.1894	-0.1695	0.6203	-0.0636	0.654	0.0378	-0.1208	0.7634	0.1297	0.5335	28.3813	2.176	-61.7773
53	6.2462	0.0061	-3.2015	3.8839	0.1047	5.8792	0.0025	0.7443	-0.3149	-0.089	0.0363	-0.395	1.7386	-0.1944	-0.0018	0.9219	0.0315	-0.1615	0.5567	0.0038	0.3462	19.772	-8.3273	-62.8686
54	9.4422	-1.556	-4.0343	7.9851	-2.8374	3.3108	-0.4127	-0.5101	-0.8703	-0.081	-0.2045	0.03	0.6222	-1.0083	0.6411	0.7538	-0.0602	-0.0832	0.6823	-0.0126	0.3345	4.0319	-10.3398	-59.304
55	1.4952	-2.1628	-1.8036	7.8598	5.0773	6.8506	-0.4224	0.9791	0.269	0.1603	-0.5177	0.7685	0.3454	-1.2978	0.6876	0.5934	-0.2981	-0.0802	0.735	0.193	0.5598	3.1976	-0.949	-61.7927
56	7.6517	-6.073	-7.5809	4.8577	6.1232	7.813	0.6317	1.4084	0.6884	-0.6473	-0.8607	-0.1833	-0.5597	-1.5297	-0.1711	0.8717	-0.0414	-0.0092	0.5797	0.1248	0.4687	8.0224	4.7096	-64.1219

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 1:13)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 14:39)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 40:47)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 48:72)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 73:90)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 91:104)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 105:131)
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 132:166)
9	X-RAY DIFFRACTION	9	chain 'A' and (resseq 167:179)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 2:13)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 14:27)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 28:39)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 40:47)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 48:72)
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 73:90)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 91:112)
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 113:131)
18	X-RAY DIFFRACTION	18	chain 'B' and (resseq 132:151)
19	X-RAY DIFFRACTION	19	chain 'B' and (resseq 152:166)
20	X-RAY DIFFRACTION	20	chain 'B' and (resseq 167:179)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 4:27)
22	X-RAY DIFFRACTION	22	chain 'C' and (resseq 28:39)
23	X-RAY DIFFRACTION	23	chain 'C' and (resseq 40:47)
24	X-RAY DIFFRACTION	24	chain 'C' and (resseq 48:72)
25	X-RAY DIFFRACTION	25	chain 'C' and (resseq 73:90)
26	X-RAY DIFFRACTION	26	chain 'C' and (resseq 91:104)
27	X-RAY DIFFRACTION	27	chain 'C' and (resseq 105:131)
28	X-RAY DIFFRACTION	28	chain 'C' and (resseq 132:166)
29	X-RAY DIFFRACTION	29	chain 'C' and (resseq 167:179)
30	X-RAY DIFFRACTION	30	chain 'F' and (resseq 1:13)
31	X-RAY DIFFRACTION	31	chain 'F' and (resseq 14:39)
32	X-RAY DIFFRACTION	32	chain 'F' and (resseq 40:47)
33	X-RAY DIFFRACTION	33	chain 'F' and (resseq 48:72)
34	X-RAY DIFFRACTION	34	chain 'F' and (resseq 73:90)
35	X-RAY DIFFRACTION	35	chain 'F' and (resseq 91:112)
36	X-RAY DIFFRACTION	36	chain 'F' and (resseq 113:131)
37	X-RAY DIFFRACTION	37	chain 'F' and (resseq 132:151)
38	X-RAY DIFFRACTION	38	chain 'F' and (resseq 152:166)
39	X-RAY DIFFRACTION	39	chain 'F' and (resseq 167:179)
40	X-RAY DIFFRACTION	40	chain 'E' and (resseq 2:22)
41	X-RAY DIFFRACTION	41	chain 'E' and (resseq 23:46)
42	X-RAY DIFFRACTION	42	chain 'E' and (resseq 47:73)
43	X-RAY DIFFRACTION	43	chain 'E' and (resseq 74:131)
44	X-RAY DIFFRACTION	44	chain 'E' and (resseq 132:151)
45	X-RAY DIFFRACTION	45	chain 'E' and (resseq 152:166)
46	X-RAY DIFFRACTION	46	chain 'E' and (resseq 167:179)
47	X-RAY DIFFRACTION	47	chain 'D' and (resseq 2:13)
48	X-RAY DIFFRACTION	48	chain 'D' and (resseq 14:39)
49	X-RAY DIFFRACTION	49	chain 'D' and (resseq 40:47)
50	X-RAY DIFFRACTION	50	chain 'D' and (resseq 48:72)
51	X-RAY DIFFRACTION	51	chain 'D' and (resseq 73:90)
52	X-RAY DIFFRACTION	52	chain 'D' and (resseq 91:104)
53	X-RAY DIFFRACTION	53	chain 'D' and (resseq 105:131)
54	X-RAY DIFFRACTION	54	chain 'D' and (resseq 132:151)
55	X-RAY DIFFRACTION	55	chain 'D' and (resseq 152:166)
56	X-RAY DIFFRACTION	56	chain 'D' and (resseq 167:179)

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