PDB-5l6l: Structure of Caulobacter crescentus VapBC1 bound to operator DNA

ID or keywords:

Entry

Database: PDB / ID: 5l6l

Title

Structure of Caulobacter crescentus VapBC1 bound to operator DNA

Components

(DNA (27-MER)) x 2
Ribonuclease VapC
VapB family protein

Keywords

HYDROLASE / PIN domain / toxin-antitoxin / ribonuclease / DNA-binding

Function / homology

Function and homology information

RNA nuclease activity / toxin activity / Hydrolases; Acting on ester bonds / magnesium ion binding
Similarity search - Function

Biological species

Caulobacter crescentus (bacteria)

Caulobacter crescentus CB15 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Bendtsen, K.L. / Xu, K. / Luckmann, M. / Brodersen, D.E.

Funding support

Denmark, 2items

Citation

Journal: Nucleic Acids Res. / Year: 2017
Title: Toxin inhibition in C. crescentus VapBC1 is mediated by a flexible pseudo-palindromic protein motif and modulated by DNA binding.
Authors: Bendtsen, K.L. / Xu, K. / Luckmann, M. / Winther, K.S. / Shah, S.A. / Pedersen, C.N.S. / Brodersen, D.E.

History

Deposition	May 30, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 28, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jan 11, 2017	Group: Database references
Revision 1.2	May 3, 2017	Group: Database references
Revision 1.3	Jan 17, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 2.0	Jan 10, 2024	Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Refinement description Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _atom_site.occupancy / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.1	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5l6l.cif.gz	393 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5l6l_validation.pdf.gz	495.4 KB	Display	wwPDB validaton report
Full document	5l6l_full_validation.pdf.gz	509.7 KB	Display
Data in XML	5l6l_validation.xml.gz	32.1 KB	Display
Data in CIF	5l6l_validation.cif.gz	45.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/l6/5l6l ftp://data.pdbj.org/pub/pdb/validation_reports/l6/5l6l	HTTPS FTP

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Related structure data

Related structure data	5k8jSC 5l6mC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4ozd-d 5m2z-1 4tvq-d 6i7p-1 5tmh-1 5hph-d 3ifo-d 3ogm-6 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: VapB family protein

B: Ribonuclease VapC

C: Ribonuclease VapC

D: VapB family protein

E: VapB family protein

F: Ribonuclease VapC

G: Ribonuclease VapC

H: VapB family protein

M: DNA (27-MER)

N: DNA (27-MER)

112 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	110.180, 144.160, 160.540
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	H-108- HOH

#1: Protein	VapB family protein Mass: 9548.433 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Caulobacter crescentus (bacteria) / Strain: ATCC 19089 / CB15 / Gene: CC_0032 / Plasmid: pKW912HB / Production host: Escherichia coli B (bacteria) / Variant (production host): B824 (DE3) / References: UniProt: Q9AC34
#2: Protein	Ribonuclease VapC / RNase VapC / Toxin VapC Mass: 14288.886 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Caulobacter crescentus (bacteria) / Strain: ATCC 19089 / CB15 / Gene: vapC, CC_0031 / Plasmid: pKW912HB / Production host: Escherichia coli B (bacteria) / Variant (production host): B824 (DE3) References: UniProt: Q9AC35, Hydrolases; Acting on ester bonds
#3: DNA chain	DNA (27-MER) Mass: 8202.296 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Caulobacter crescentus CB15 (bacteria)
#4: DNA chain	DNA (27-MER) Mass: 8389.434 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Caulobacter crescentus CB15 (bacteria)
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 140 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.02 Å³/Da / Density % sol: 59.33 %
Crystal grow	Temperature: 292.15 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 20% PEG 3350, 0.2 Succinic acid pH 7, 5 mM MgCl2, 5 mM beta-mercapo ethanol, 20% glycerol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 0.972 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Oct 7, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.972 Å / Relative weight: 1
Reflection	Resolution: 2.7→43.8 Å / Num. obs: 67883 / % possible obs: 100 % / Redundancy: 15.7 % / B_iso Wilson estimate: 45.5 Å² / CC_1/2: 0.992 / R_sym value: 0.343 / Net I/σ(I): 11.7
Reflection shell	Resolution: 2.7→2.77 Å / Redundancy: 15.7 % / Mean I/σ(I) obs: 1.24 / R_sym value: 2.5 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(1.10_2152: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5K8J

5k8j

Resolution: 2.7→43.8 Å / SU ML: 0.38 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.41

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2405	2000	5.65 %	Random selection
R_work	0.1776	-	-	-
obs	0.1811	35425	99.97 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 57.69 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→43.8 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6204	1097	0	140	7441

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	7534
X-RAY DIFFRACTION	f_angle_d	1.108	10442
X-RAY DIFFRACTION	f_dihedral_angle_d	23.961	4349
X-RAY DIFFRACTION	f_chiral_restr	0.053	1207
X-RAY DIFFRACTION	f_plane_restr	0.006	1174

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 (%)
2.7001-2.7676	0.3722	141	0.2835	2364	X-RAY DIFFRACTION	100
2.7676-2.8424	0.3431	141	0.2584	2358	X-RAY DIFFRACTION	100
2.8424-2.926	0.3093	142	0.2362	2379	X-RAY DIFFRACTION	100
2.926-3.0204	0.3173	141	0.2261	2348	X-RAY DIFFRACTION	100
3.0204-3.1284	0.3033	141	0.223	2366	X-RAY DIFFRACTION	100
3.1284-3.2536	0.2907	141	0.2178	2354	X-RAY DIFFRACTION	100
3.2536-3.4016	0.2924	143	0.197	2375	X-RAY DIFFRACTION	100
3.4016-3.5809	0.296	140	0.187	2348	X-RAY DIFFRACTION	100
3.5809-3.8051	0.2141	143	0.169	2399	X-RAY DIFFRACTION	100
3.8051-4.0987	0.1937	143	0.1507	2386	X-RAY DIFFRACTION	100
4.0987-4.5108	0.2021	144	0.1323	2407	X-RAY DIFFRACTION	100
4.5108-5.1626	0.1944	143	0.1368	2392	X-RAY DIFFRACTION	100
5.1626-6.501	0.2223	146	0.1665	2437	X-RAY DIFFRACTION	100
6.501-44.0523	0.191	151	0.1607	2512	X-RAY DIFFRACTION	100

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	1.9555	-1.1471	-3.4974	7.0742	1.6375	9.9345	-0.5675	-0.0131	-0.2562	1.4003	-0.2387	1.2889	0.9274	0.0337	0.6748	0.7957	-0.0206	0.1109	0.694	-0.1832	0.8355	50.7091	166.7435	167.8139
2	2.0567	-0.8612	1.7733	6.4643	3.3043	4.2315	-0.4704	1.1796	-0.0247	-0.9763	-0.7264	-0.4491	0.3234	0.7986	0.1605	0.6247	-0.1188	0.1764	0.7749	-0.0632	0.3303	58.9899	169.8151	148.6894
3	6.3127	0.9034	1.2381	5.8638	0.0836	4.5548	-0.2784	0.5472	-0.8199	-0.3054	0.0413	-0.7092	1.0082	0.4635	0.1143	0.4772	0.1037	0.1077	0.3749	-0.0722	0.2962	51.6408	162.02	156.0295
4	3.9234	3.3137	2.084	3.7829	2.7052	3.2052	0.0393	0.9326	-0.3029	0.6315	-0.2461	0.2985	0.4378	-0.642	0.0714	0.4186	-0.0131	0.0762	0.4204	-0.1751	0.3818	42.2507	162.7859	154.9251
5	2.2311	0.3791	1.2356	2.0573	1.0968	8.1419	0.5127	1.0422	-0.8797	-0.7722	-0.2133	-0.2333	0.9353	0.1816	-0.1216	0.4991	0.1279	-0.0453	0.4132	-0.0866	0.4005	26.458	151.408	154.833
6	6.8311	0.0916	1.435	8.393	0.6008	6.8638	0.5751	-1.0237	-0.6606	1.0344	0.0281	0.2944	0.9325	-0.0486	-0.4926	0.5049	-0.1621	-0.0244	0.3279	0.0123	0.785	17.6939	151.0029	163.6445
7	3.6173	-2.3317	1.8752	5.4364	0.1018	3.3212	0.2354	1.7125	0.1217	-0.4231	-0.2276	-0.0965	0.5873	0.2771	-0.0092	0.5388	-0.0418	0.0562	0.7099	-0.0948	0.5847	49.8929	164.5527	149.339
8	3.6685	-0.1363	0.0041	4.7666	1.4915	5.2406	-0.1041	0.363	-0.0057	-0.4816	0.0752	-0.5244	0.1843	0.5445	0.0085	0.3907	0.0332	0.0452	0.4349	-0.0165	0.309	49.9833	171.155	154.5753
9	3.437	-0.1964	2.3455	0.9307	-0.1852	2.3046	-0.3012	-0.6913	0.4584	-0.2253	0.0912	0.2859	-0.7811	-0.1956	0.191	0.5181	-0.1007	0.047	0.4548	-0.1354	0.4686	47.9081	199.8286	174.6208
10	4.2021	-0.4253	-0.5977	5.1507	-2.0179	0.9189	0.2215	-1.0354	0.0413	1.2286	0.1889	0.1862	0.2818	0.0929	-0.2948	0.5172	-0.1332	-0.0654	0.4812	0.0601	0.2066	42.8489	170.2344	192.5228
11	9.4169	-4.1506	5.5682	2.1802	-1.6416	5.587	0.4158	-1.1962	-1.1508	0.0239	0.2353	0.6008	-0.231	0.3059	-0.8306	0.6768	-0.219	0.0122	0.7849	0.1716	0.5017	47.5104	170.0497	200.7109
12	2.6892	1.5265	-1.4481	4.8332	1.7231	2.4284	-0.2432	-0.9889	-0.8487	0.7575	0.0568	-0.7139	0.4589	1.3784	0.1508	0.4831	0.0332	-0.1431	0.6652	0.091	0.4562	53.3941	162.663	192.9589
13	2.6775	-0.9283	0.3148	2.4465	0.7822	2.0831	-0.0199	0.1321	0.0735	0.5449	-0.108	-0.0128	-0.1812	-0.1764	0.122	0.2892	-0.0599	-0.0441	0.4616	0.0554	0.218	41.0334	173.1621	182.5791
14	0.3738	-0.5815	0.0649	0.9048	-0.101	0.0132	0.2251	-0.2649	0.1512	0.7812	-0.3424	0.5052	-0.5026	-1.6247	0.2655	0.5206	-0.1014	0.028	1.036	-0.3984	0.0152	36.5097	186.0665	188.5437
15	1.7779	1.2619	0.2857	2.4713	-0.1021	2.8206	0.2365	-0.4865	0.3114	-0.1931	-0.5254	-0.1272	-0.2845	-0.0176	0.1154	0.4022	-0.2054	0.0386	0.4743	-0.006	0.2709	46.7993	180.1956	186.9993
16	7.7814	2.6715	0.4524	3.525	0.607	1.8764	0.2583	-0.3391	-0.7276	-0.1216	-0.0685	-0.0937	0.2816	-0.0921	-0.0546	0.4367	-0.0827	-0.1101	0.4092	0.0379	0.3177	38.5542	157.8853	179.6977
17	7.0176	-1.7726	2.3883	4.3612	-1.5653	1.9477	-0.0335	-0.3222	-0.3178	0.6528	-0.0961	0.4456	0.0031	-0.1	-0.0016	0.4867	-0.1734	-0.0296	0.461	0.0037	0.2062	34.4676	160.5685	183.7525
18	3.2017	-0.43	-5.3949	4.2008	1.8281	9.4165	0.0066	-0.4304	-0.9864	0.0609	-0.5059	-0.322	1.2907	-0.4201	0.5863	0.5308	-0.1422	-0.044	0.5439	0.1109	0.381	44.8338	157.6333	188.9412
19	6.1675	-4.8803	-1.2365	4.6338	3.1779	6.4951	0.6824	-0.7218	1.2249	0.4562	0.3961	0.5808	0.4978	-2.0536	-0.8076	0.5265	-0.1533	0.088	0.8244	0.0808	0.7652	34.3895	161.0963	195.39
20	0.8524	0.1981	0.7332	1.4994	1.9096	2.7408	0.3954	-0.3212	-0.3092	0.5488	-0.0939	0.31	0.1668	-0.759	-0.4326	0.7299	-0.2281	-0.1741	0.6856	0.2256	0.4233	38.9291	155.6383	193.7286
21	3.7762	0.3629	0.6189	2.0133	0.8981	1.0478	0.1834	0.2752	-0.3314	0.0401	-0.1668	0.1476	0.1836	0.058	-0.001	0.3313	-0.0154	-0.0626	0.2241	0.0065	0.3077	27.6566	161.6439	163.1209
22	6.9845	3.1041	-3.7115	3.1166	-1.8525	7.5381	0.4339	0.1452	0.2423	0.0607	-0.2757	0.0322	-0.2847	-0.6332	0.0138	0.4617	-0.1109	-0.0864	0.3185	0.0022	0.4781	24.6038	151.2089	169.1283
23	1.0438	0.5811	0.5838	2.3949	1.662	2.3655	-0.0231	-0.1879	-0.0171	-0.0509	0.0079	0.2076	-0.1825	-0.025	0.0096	0.2864	-0.0686	-0.0265	0.3167	0.0244	0.2349	33.7406	173.8903	168.76
24	6.3357	0.6575	2.6434	2.2785	-3.2344	6.6697	0.7433	0.0733	1.0399	0.3923	-0.1878	0.0915	-0.0183	-0.0308	-0.5334	0.4647	-0.0077	-0.0029	0.515	0.0801	0.5823	67.8456	184.1459	174.9193
25	9.6506	-2.5605	1.953	2.1591	-0.8192	5.0589	0.0568	-0.1929	-0.5683	-0.1863	-0.0191	-0.0991	0.4336	0.7847	0.0503	0.55	0.1291	0.0281	0.4857	0.1179	0.6006	76.5264	171.4781	178.3069
26	4.311	-0.5664	0.3475	2.9695	-2.4534	2.0304	-0.1585	-0.0799	-0.4935	-0.429	0.4797	-1.2713	-0.3197	1.2704	-0.0076	0.2396	-0.0512	0.0832	0.7717	-0.0848	0.8594	83.862	183.6159	174.1097
27	1.1714	2.7609	-1.2939	7.5453	-1.5022	3.8855	0.2715	-0.9882	-0.4964	1.0399	-0.2705	-0.5065	-0.3404	0.6407	0.0443	0.4043	0.0511	0.0336	1.1869	0.2749	0.2365	80.0925	182.3033	188.1875
28	1.4192	1.7436	1.5173	4.1949	1.6495	7.6501	-0.4163	-0.3695	0.8677	0.1814	-0.0404	-0.4758	-0.1259	0.2334	0.1399	0.2237	-0.2024	0.0174	0.6813	-0.0431	0.7695	78.8988	185.9385	186.1209
29	2.8925	1.941	-2.5029	4.6451	-4.1906	4.0659	-0.354	-0.1665	0.548	1.3554	0.3183	-1.0591	-0.9225	1.6875	0.342	0.7253	-0.2125	-0.1288	0.9023	0.1275	0.9026	86.9411	202.7229	192.1699
30	5.0532	1.9834	-0.4279	2.2109	-1.6835	5.1238	-0.1454	-0.7274	0.6663	0.5117	-0.8591	0.3312	-0.7162	-0.2162	0.8958	0.76	-0.1585	-0.1777	0.7826	0.0406	0.9557	82.709	213.524	191.5412
31	5.2848	0.9799	-0.043	3.7161	2.0119	1.7591	0.1406	-0.9334	-0.4632	0.8332	-0.4251	-0.6021	0.2402	0.3087	-0.076	0.5001	0.0918	-0.2612	0.8359	0.0559	0.9968	82.2239	180.1766	192.3476
32	3.5252	-3.2244	-1.0919	3.6833	2.6582	4.4873	-0.5541	0.2406	-0.4589	-0.2543	0.7212	-0.995	0.0961	0.3166	-0.1127	0.509	0.0465	0.1754	0.8313	0.0201	0.7099	81.2352	173.6995	172.6812
33	5.4981	-2.3769	0.1887	5.1507	0.1542	5.3657	0.3707	-0.2531	-0.6297	0.1652	-0.3755	-0.3083	0.7598	0.6869	-0.1092	0.4016	-0.0168	-0.0703	0.4305	0.0795	0.4346	74.3545	176.6574	184.5739
34	7.1389	-2.7632	-6.1397	1.0647	2.3401	5.7036	0.2256	-1.3849	0.5416	0.2182	0.7023	-0.2591	-0.5564	1.359	-0.1503	0.6401	-0.2224	-0.222	1.1219	0.1509	0.4227	57.3763	174.2966	192.4233
35	7.8639	2.9729	2.172	3.6464	0.6076	0.6181	-0.072	-0.4514	0.8626	0.2874	-0.009	0.0448	-0.0768	-0.1998	-0.0179	0.5235	-0.1334	-0.0203	0.6878	-0.0496	0.3068	43.1063	180.4512	194.9108
36	0.9835	2.2178	2.2332	6.0787	5.4769	5.2661	0.4026	-1.6399	-0.0541	0.28	-1.2133	0.34	0.067	-1.3725	0.6101	0.43	-0.1109	-0.0098	0.7478	0.0888	0.3627	24.9259	167.6186	179.4596
37	8.3415	1.6971	-2.6017	4.9146	-0.0337	6.96	0.0594	-0.0348	0.8752	-0.0381	0.0847	1.1915	-0.3933	-0.1324	-0.0471	0.3998	0.0177	0.0464	0.2957	-0.0193	0.4829	49.6781	200.5387	167.8702
38	5.6314	3.8606	-0.6687	4.6221	-0.9451	5.2662	0.0208	1.1184	1.0946	-1.0922	0.0731	1.1169	-0.5803	-0.9872	-0.1894	0.5986	-0.0213	-0.1324	0.3198	0.0745	0.5181	45.9735	199.9593	159.4123
39	4.0127	0.4276	-0.0415	3.2131	0.1563	5.0878	-0.014	-0.1604	0.5897	0.4928	0.3308	0.1044	-0.3755	-0.1275	-0.4407	0.3416	-0.0198	0.0389	0.2408	-0.026	0.3034	53.0591	195.7482	175.1316
40	6.556	-0.3051	-1.2636	3.9536	0.2852	6.7323	-0.3489	-0.2353	0.2101	0.4676	-0.0459	0.2092	0.0889	-0.7684	0.1157	0.3102	0.0064	-0.0813	0.3157	0.0181	0.3451	43.0972	192.0812	175.7215
41	3.268	0.1525	0.4266	2.2532	1.5541	2.2974	0.2733	-0.1349	0.4638	-0.0797	0.0646	-0.3823	-0.4399	0.31	-0.2366	0.3873	-0.1044	0.093	0.2792	-0.1253	0.3609	66.2148	203.3086	172.3001
42	5.4601	1.7237	0.224	4.3399	-0.2552	2.1233	0.6008	-0.8258	0.7457	0.5268	-0.0542	0.2608	-0.3787	0.1152	-0.6254	0.3429	-0.0554	0.1091	0.4071	-0.0233	0.5123	61.6139	207.0526	174.1719
43	6.7499	3.6044	0.9563	2.7891	-0.0386	4.0857	0.0936	-0.2401	1.0757	0.0765	-0.0507	0.769	-0.44	-0.0232	0.0618	0.3988	0.0116	-0.0292	0.237	0.0382	0.5538	57.9871	208.8	164.1646
44	1.6401	-0.726	-0.2068	6.7423	0.3623	4.0388	0.4121	-0.6937	0.2201	0.8041	-0.0803	-1.4531	-0.6171	0.2756	-0.4129	0.5463	-0.268	0.025	0.9103	-0.1895	0.5792	73.1506	202.0235	193.211
45	0.7275	0.0953	-0.0382	0.1126	-0.1855	0.3476	0.0949	-0.4407	0.2959	0.2472	0.1262	-0.0835	-0.1936	-0.0466	0.9726	0.7794	-1.0212	-0.8751	1.5608	-0.3283	0.2432	78.7318	199.8478	200.6785
46	3.3178	1.4985	-1.0537	5.0018	0.919	1.4392	0.2619	-0.3084	0.1224	0.4102	-0.0251	-0.1041	-0.1033	0.5653	-0.0837	0.3065	-0.0865	0.0023	0.5638	-0.0437	0.319	72.4541	201.1025	185.2024
47	7.8467	-3.3615	4.671	8.5161	1.3059	4.3194	-0.5782	-1.3484	0.1884	1.8498	0.6448	-0.2414	-0.6031	0.1466	0.0441	1.5024	-0.4178	0.0332	1.0204	-0.0967	0.3899	75.2922	218.4215	184.2498
48	6.9421	3.2784	4.7029	4.631	0.5057	9.7077	-0.4622	0.2684	-0.1694	0.1995	-0.0232	-0.8624	0.3375	-0.4995	0.5789	0.4085	-0.2544	0.0684	0.8113	-0.1999	0.5172	80.1197	207.4745	184.4142
49	4.9505	1.3574	0.7288	3.326	0.2804	2.0647	0.2835	-0.4864	-0.05	0.1431	-0.1529	-0.0786	-0.2873	0.0838	-0.1377	0.3325	-0.0809	0.0005	0.3343	-0.0472	0.2805	59.9092	194.1788	185.0749
50	3.3699	-1.3559	0.7906	2.0695	-1.355	3.689	0.2399	-0.8347	0.5212	0.9082	-0.2684	-0.5807	-0.2384	0.2002	-0.0628	0.5674	-0.2086	-0.0296	0.5336	-0.1216	0.2615	63.513	193.5786	196.1526
51	6.1249	-0.3372	1.2466	1.5511	0.9899	0.9884	0.2782	-1.2445	-1.7972	1.3488	-0.0992	-1.3728	2.1658	1.09	-0.4571	1.5315	0.6597	-0.1985	2.1255	0.404	1.458	93.1383	163.7853	189.6118
52	6.2883	0.7282	3.3682	4.005	1.5261	4.8792	0.6606	-0.175	-2.2216	-0.3822	0.4207	-1.0728	-0.0698	0.4976	-0.9414	0.5545	-0.0092	-0.028	0.8516	0.1112	0.8458	80.3672	164.1415	168.5113
53	2.8112	1.1261	2.3127	0.8312	0.4123	2.3807	0.0871	1.0355	-1.1461	-1.1168	1.1084	-0.9327	-0.5646	1.3091	-0.5111	1.1657	-0.0737	0.2667	1.3432	-0.2019	0.6981	64.1837	162.1679	140.9214
54	3.1147	1.3546	-0.0625	3.476	-0.2089	3.0585	0.4725	1.2958	0.6257	-1.1015	0.9021	0.0407	-1.4191	-0.8402	-1.0588	1.6434	0.2633	0.261	2.9147	0.1152	0.7025	49.4711	162.1906	125.2432
55	0.3677	0.5158	-0.4883	2.488	2.408	5.7637	-0.171	1.8199	-1.0705	-0.7815	1.0169	-1.351	-0.1048	1.4201	-0.3767	0.9322	0.028	0.2381	1.4675	-0.1928	0.7953	64.8585	163.1451	143.098
56	5.4893	-0.98	3.4373	3.723	-0.2243	4.858	0.1866	-0.4595	-0.8058	0.9603	0.5896	-1.4094	-0.0923	1.2258	-0.8688	1.2171	0.2777	-0.2869	1.3574	0.037	1.3853	88.7369	164.548	179.825

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 4 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 5 through 14 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 15 through 36 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 37 through 48 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 49 through 58 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 59 through 64 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid -4 through 16 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 17 through 48 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 49 through 79 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 2 through 17 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 18 through 26 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 27 through 31 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 32 through 46 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 47 through 52 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 53 through 63 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 64 through 89 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 90 through 104 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 105 through 111 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 112 through 117 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 118 through 128 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 2 through 46 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 47 through 63 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 64 through 128 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 0 through 4 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 5 through 23 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 24 through 30 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 31 through 36 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 37 through 48 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 49 through 58 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 59 through 63 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid -2 through 7 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 8 through 17 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 18 through 44 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 45 through 55 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 56 through 68 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 69 through 78 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 2 through 15 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 16 through 30 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 31 through 46 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 47 through 63 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 64 through 89 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 90 through 104 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 105 through 128 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 2 through 17 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 18 through 26 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 27 through 46 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 47 through 53 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 54 through 63 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 64 through 104 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 105 through 128 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 1 through 5 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 6 through 15 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 16 through 25 )
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 26 through 27 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 1 through 15 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 16 through 27 )

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