PDB-5l6m: Structure of Caulobacter crescentus VapBC1 (VapB1deltaC:VapC1 form)

ID or keywords:

Entry

Database: PDB / ID: 5l6m

Title

Structure of Caulobacter crescentus VapBC1 (VapB1deltaC:VapC1 form)

Components

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)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 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 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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5l6m.cif.gz	480.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5l6m.ent.gz	402 KB	Display	PDB format
PDBx/mmJSON format	5l6m.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5l6m_validation.pdf.gz	548.5 KB	Display	wwPDB validaton report
Full document	5l6m_full_validation.pdf.gz	567.2 KB	Display
Data in XML	5l6m_validation.xml.gz	48.9 KB	Display
Data in CIF	5l6m_validation.cif.gz	70.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/l6/5l6m ftp://data.pdbj.org/pub/pdb/validation_reports/l6/5l6m	HTTPS FTP

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Related structure data

Related structure data	5k8jSC 5l6lC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4a6u-d 2is3-d 3e7d-d 4pgf-d 2e0c-d 6hnu-d 3wv4-d 5axc-d 6hx9-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
Related items in Molecule of the Month	#3 - Mar 2000 DNA Polymerase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1)

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

I: VapB family protein

J: Ribonuclease VapC

K: Ribonuclease VapC

L: VapB family protein

hetero molecules

137 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

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

hetero molecules

defined by author&software
91.6 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

I: VapB family protein

J: Ribonuclease VapC

K: Ribonuclease VapC

L: VapB family protein

hetero molecules

I: VapB family protein

J: Ribonuclease VapC

K: Ribonuclease VapC

L: VapB family protein

hetero molecules

defined by author&software
91.4 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	94.400, 63.600, 184.700
Angle α, β, γ (deg.)	90.00, 94.10, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	VapB family protein Mass: 8656.722 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Caulobacter crescentus (strain ATCC 19089 / CB15) (bacteria) Strain: ATCC 19089 / CB15 / Gene: CC_0032 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9AC34
#2: Protein	Ribonuclease VapC / RNase VapC / Toxin VapC Mass: 14148.200 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Caulobacter crescentus (strain ATCC 19089 / CB15) (bacteria) Strain: ATCC 19089 / CB15 / Gene: vapC, CC_0031 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q9AC35, Hydrolases; Acting on ester bonds
#3: Chemical	ChemComp-MLI / MALONATE ION Mass: 102.046 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₂O₄
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 600 / 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: 2.15 Å³/Da / Density % sol: 42.8 %
Crystal grow	Temperature: 292.15 K / Method: vapor diffusion, sitting drop / pH: 4 Details: 0.1 M Sodium malonate pH 4.0, 12% (w/v) PEG 3350, 5 mM MgCl2, 5 mM beta-mercaptoethanol, 25% glycerol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 17, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976 Å / Relative weight: 1
Reflection	Resolution: 1.9→46.6 Å / Num. obs: 85224 / % possible obs: 98.8 % / Redundancy: 6.7 % / B_iso Wilson estimate: 29.6 Å² / CC_1/2: 0.998 / R_sym value: 0.123 / Net I/σ(I): 10.9
Reflection shell	Resolution: 1.9→1.95 Å / Redundancy: 6.6 % / Mean I/σ(I) obs: 1.5 / R_sym value: 1.152 / % possible all: 98.9

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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: 1.9→46.6 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.68

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2396	4165	4.89 %	Random selection
R_work	0.1958	-	-	-
obs	0.198	85219	98.76 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 48.78 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→46.6 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9021	0	33	600	9654

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	9175
X-RAY DIFFRACTION	f_angle_d	0.917	12430
X-RAY DIFFRACTION	f_dihedral_angle_d	17.844	5581
X-RAY DIFFRACTION	f_chiral_restr	0.052	1464
X-RAY DIFFRACTION	f_plane_restr	0.005	1626

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 (%)
1.9-1.9216	0.3603	134	0.3162	2638	X-RAY DIFFRACTION	99
1.9216-1.9442	0.3284	144	0.3058	2659	X-RAY DIFFRACTION	99
1.9442-1.9679	0.3322	152	0.2974	2723	X-RAY DIFFRACTION	98
1.9679-1.9928	0.3597	145	0.2845	2576	X-RAY DIFFRACTION	98
1.9928-2.019	0.3209	148	0.277	2655	X-RAY DIFFRACTION	97
2.019-2.0467	0.3181	145	0.2752	2704	X-RAY DIFFRACTION	99
2.0467-2.0759	0.3544	139	0.2655	2655	X-RAY DIFFRACTION	99
2.0759-2.1069	0.3269	139	0.2514	2780	X-RAY DIFFRACTION	100
2.1069-2.1399	0.2922	133	0.2379	2676	X-RAY DIFFRACTION	99
2.1399-2.1749	0.284	159	0.23	2700	X-RAY DIFFRACTION	99
2.1749-2.2124	0.2859	140	0.2308	2666	X-RAY DIFFRACTION	100
2.2124-2.2527	0.2931	124	0.2304	2724	X-RAY DIFFRACTION	99
2.2527-2.296	0.2731	128	0.2222	2713	X-RAY DIFFRACTION	99
2.296-2.3429	0.3117	127	0.2231	2715	X-RAY DIFFRACTION	99
2.3429-2.3938	0.2803	128	0.2128	2671	X-RAY DIFFRACTION	99
2.3938-2.4495	0.2414	140	0.2149	2632	X-RAY DIFFRACTION	97
2.4495-2.5107	0.2817	138	0.1987	2728	X-RAY DIFFRACTION	99
2.5107-2.5786	0.2472	148	0.2072	2726	X-RAY DIFFRACTION	100
2.5786-2.6545	0.2669	130	0.1982	2703	X-RAY DIFFRACTION	99
2.6545-2.7402	0.2603	125	0.2007	2741	X-RAY DIFFRACTION	100
2.7402-2.8381	0.2403	146	0.1902	2724	X-RAY DIFFRACTION	99
2.8381-2.9517	0.2735	117	0.1962	2745	X-RAY DIFFRACTION	99
2.9517-3.086	0.2276	125	0.1965	2707	X-RAY DIFFRACTION	99
3.086-3.2487	0.2694	127	0.1934	2664	X-RAY DIFFRACTION	97
3.2487-3.4522	0.2566	146	0.1767	2730	X-RAY DIFFRACTION	99
3.4522-3.7186	0.193	133	0.1755	2749	X-RAY DIFFRACTION	100
3.7186-4.0926	0.194	161	0.1541	2740	X-RAY DIFFRACTION	100
4.0926-4.6844	0.178	161	0.1411	2639	X-RAY DIFFRACTION	97
4.6844-5.9	0.1944	125	0.1735	2797	X-RAY DIFFRACTION	99
5.9-47.0936	0.2003	158	0.1885	2774	X-RAY DIFFRACTION	98

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	5.2036	1.4936	0.2362	3.3347	-0.0681	3.828	-0.2818	-0.116	0.2798	-0.2693	0.1579	0.3743	-0.0098	-0.2514	0.1147	0.2563	-0.0371	-0.0814	0.2398	0.0525	0.4314	-45.2951	-16.131	44.3318
2	7.6007	0.292	-5.4787	4.1998	-0.2647	4.1227	-0.4614	0.1029	0.4425	-0.1656	0.2504	0.2606	0.1104	0.0099	-0.0152	0.3817	-0.1814	-0.2153	0.3421	0.173	0.5108	-36.0824	-5.6238	32.9713
3	2.2631	3.4685	-2.1046	6.5903	-3.5693	4.3335	-0.026	0.2099	0.1193	-0.39	0.2439	0.0989	0.333	-0.3227	-0.1036	0.4768	-0.1239	-0.137	0.3008	0.149	0.4276	-28.4492	-1.8226	25.6499
4	3.1319	-1.875	-2.8115	4.2671	-1.4326	5.5999	-0.5275	0.7486	0.0139	-0.4776	-0.4939	-0.7685	-0.3227	1.2503	0.9428	0.6652	-0.2615	-0.1734	0.634	0.2497	0.6029	-14.9622	0.1358	28.898
5	3.9266	0.8932	-0.6714	3.6805	1.1788	4.0947	-0.1562	0.2046	-0.0159	-0.2505	-0.0674	0.5189	-0.121	-0.6333	0.1654	0.2675	-0.0367	-0.105	0.326	0.0663	0.446	-45.7049	-17.6579	43.5691
6	7.0123	-5.5235	0.0831	4.5145	0.1069	0.7902	0.1661	-0.0646	-0.6204	0.0287	-0.0841	0.9872	0.3921	-0.3309	-0.0631	0.6114	-0.0909	0.125	0.446	-0.0566	0.8031	-38.7793	-35.5299	47.1948
7	3.573	2.8605	2.422	3.7522	-1.1158	8.0596	0.15	0.4507	-0.1756	-0.3806	0.0223	0.4442	0.0363	-0.1582	-0.2005	0.4096	0.0243	0.0005	0.1607	-0.0238	0.2853	-29.0509	-38.1855	44.968
8	5.8292	-3.0064	-1.1225	7.7203	1.6849	9.0867	0.0537	-0.5123	-0.039	0.8602	0.0713	-0.2339	-0.3903	0.1645	-0.2167	0.368	-0.0782	-0.04	0.201	0.0094	0.2623	-15.6304	-11.6502	71.3724
9	3.3067	-1.3581	1.7612	2.2064	-1.5978	4.2773	-0.0293	0.0146	-0.017	0.296	-0.0456	-0.2832	-0.0413	0.1324	0.0318	0.2241	-0.053	0.0051	0.1507	-0.0102	0.221	-19.6007	-19.7617	62.4668
10	4.2569	3.3233	-1.7268	5.3375	-1.9012	6.2228	-0.0722	0.2529	0.5289	-0.2751	-0.0839	-0.4543	-0.3767	0.3944	0.0946	0.3072	-0.0749	0.0012	0.1703	0.0339	0.3736	-16.5376	0.6703	49.2028
11	3.5021	-0.2708	-0.1219	4.1004	2.2418	6.1106	0.0683	-0.0768	0.4732	0.5049	0.0281	-0.7166	-0.0693	0.3202	-0.0929	0.37	-0.0467	-0.0695	0.1716	0.0253	0.39	-15.2327	-1.4925	60.9834
12	8.5318	5.3924	-4.3996	8.6543	-4.3227	4.2228	-0.3535	0.327	-0.1895	-0.8547	-0.0332	-0.3983	0.2989	0.4385	0.3905	0.4447	-0.0819	0.0514	0.2766	0.0715	0.2385	-20.8092	-10.5178	34.3502
13	1.4993	1.5659	1.0862	3.0202	0.1759	1.8613	-0.0876	0.9245	0.0972	-1.4677	-0.0751	-0.114	1.0188	0.5288	0.4958	1.3354	-0.2015	-0.0319	0.6146	0.2254	0.341	-21.5238	-10.6532	24.5713
14	1.2085	-1.2593	0.4192	1.5891	-0.1714	0.3992	-0.1604	1.8649	-1.1352	-1.2841	-0.484	1.0491	1.7587	-1.8459	0.5813	0.8507	-0.0866	-0.2278	0.6137	-0.2155	0.5328	-31.8733	-16.4298	28.5653
15	2.4337	1.0827	-1.3627	3.9613	-2.7828	5.4109	0.0752	0.0575	0.5201	-0.1941	0.0566	0.0956	-0.2841	0.2252	-0.1224	0.3178	-0.0764	-0.0166	0.2043	0.0483	0.2848	-22.1576	-2.8333	39.6932
16	4.6288	-5.9234	1.5582	7.6024	-1.832	3.4836	0.0074	-0.2596	-0.6106	-0.1004	0.0452	0.4495	0.2766	-0.1106	-0.0515	0.2247	-0.0542	0.0222	0.136	0.0353	0.1883	-21.986	-24.9263	52.4307
17	4.5735	-2.92	2.799	3.103	-1.1922	6.7217	-0.1228	0.2779	0.1803	-0.4376	-0.089	-0.2687	0.1517	0.4674	0.1873	0.3039	-0.0097	0.0641	0.1665	0.0497	0.2075	-19.6637	-19.898	44.6846
18	3.3459	0.6884	3.3268	0.1451	0.7803	5.9882	-0.0238	1.0518	0.3137	-0.8361	-0.5143	-1.1969	0.1546	1.4507	0.6435	0.5621	0.0416	0.2518	0.5184	0.0844	0.4392	-14.1711	-21.1851	36.2933
19	2.7116	-2.6849	2.9067	3.0176	-3.7551	5.2845	0.1972	0.4662	0.1443	-1.1928	-0.2734	-0.2862	0.9776	0.3567	0.2312	0.5643	0.0042	0.0728	0.2434	0.0173	0.2466	-20.422	-24.9506	36.8976
20	4.2905	-2.4013	-1.3235	6.2235	0.1695	6.5696	-0.2304	-0.5014	0.9592	0.1434	0.1761	0.6039	-0.2203	-0.3833	0.0173	0.2946	0.022	0.0404	0.4784	-0.0818	0.5908	-48.609	-25.5432	78.0248
21	4.3182	-0.9328	1.7616	0.248	-0.4816	4.3088	-0.5072	-0.4006	-0.4909	0.1201	0.0846	-0.1176	0.8368	0.1865	0.4478	0.6186	-0.0311	0.2797	0.9167	0.2602	0.6466	-49.6987	-39.6697	88.7612
22	2.0698	-0.8524	0.5	4.0408	0.0625	3.6104	0.4358	-1.1402	-0.173	0.8489	0.3534	0.0024	-0.4014	0.0981	-0.2816	0.913	-0.3175	0.2375	1.3067	0.1011	0.7706	-44.1896	-54.522	94.7859
23	1.698	-1.0488	-1.7435	6.0162	1.1309	3.3316	-0.1194	-0.7039	1.1699	0.0787	0.0792	0.7077	-0.4779	-0.6607	0.0239	0.3836	0.1141	0.0273	0.6105	-0.1757	0.7956	-48.0231	-23.5776	80.0235
24	9.1378	6.8188	1.7773	8.9598	0.109	8.2424	0.466	-1.3452	0.8589	0.1506	-0.3487	1.6739	-0.5335	-0.0493	0.033	0.5514	0.077	0.1128	0.5355	-0.0772	0.5667	-29.5722	-16.066	76.1945
25	8.2669	-2.9628	-1.6621	3.6676	-0.6184	8.1776	-0.1608	-0.9361	-0.1615	1.8825	0.0549	0.0782	0.0006	-0.0785	0.2091	0.5478	-0.0292	-0.0077	0.2724	0.0189	0.2322	-21.7421	-20.508	77.5461
26	5.2556	0.4692	-4.6022	2.0277	1.5091	7.6659	-0.1155	-0.3493	0.2852	0.2901	-0.1065	-0.8912	-0.4566	1.2665	0.209	0.4422	-0.0543	-0.1803	0.4607	0.1425	0.6222	-9.3031	-21.249	66.5968
27	4.3201	1.6238	0.4516	4.748	0.4089	2.5165	0.0572	0.1704	-0.3749	-0.2447	-0.0372	-0.0717	0.1884	-0.0324	-0.0256	0.2827	0.0247	0.0054	0.1141	-0.0128	0.1945	-27.2369	-43.1449	55.348
28	1.5349	1.7529	-0.3692	6.2806	-2.9931	6.4855	-0.0076	-0.1318	-0.5759	0.0506	-0.0206	0.2652	0.5985	-0.1635	-0.0204	0.3682	-0.0616	0.0731	0.2263	0.0636	0.4449	-38.4606	-53.0077	68.9124
29	4.1163	1.2506	-1.5795	4.3245	-0.741	5.8992	-0.1785	-0.2377	-0.8103	-0.2251	-0.0081	0.1821	0.8206	-0.4339	0.1707	0.4573	-0.098	-0.0597	0.2376	0.0045	0.5202	-36.7811	-57.4672	57.5906
30	1.5777	0.1202	1.1899	2.1636	-2.8982	6.2153	0.0329	-1.1006	-0.963	0.8418	-0.2848	0.1295	0.1422	0.0965	0.163	0.3978	0.0581	0.1062	0.8009	0.3272	0.5771	-34.8697	-45.2589	87.4663
31	1.0341	0.7606	-1.8232	2.6396	0.3591	4.6237	0.0393	-0.5987	-0.2915	0.525	-0.1848	-0.2667	-0.1237	0.9749	0.1814	0.7474	0.0184	0.0646	1.5894	0.3578	0.5132	-36.1941	-46.3646	96.7617
32	2.1862	1.0683	-0.5138	2.7987	-0.4814	3.3852	-0.0077	-0.922	-0.8642	0.5252	0.1243	0.2371	0.3118	-0.3923	0.0211	0.4112	-0.0063	0.0831	0.6278	0.285	0.5275	-40.997	-49.5423	82.9722
33	9.3297	0.6203	2.4348	0.1453	-0.1855	4.8649	-0.2121	-0.0053	0.4053	0.1461	0.1354	-0.1051	-0.2627	-0.209	0.0675	0.3257	-0.0051	0.0453	0.1912	0.0231	0.2357	-25.841	-34.3289	69.9777
34	7.8245	-1.5402	-1.4257	0.9409	0.1927	3.3403	-0.3928	-0.7923	-0.2565	0.4054	0.2818	-0.1708	0.4189	-0.0588	0.117	0.3237	0.0007	-0.0016	0.223	0.0818	0.1956	-25.8306	-41.759	75.4034
35	4.5562	-4.2925	5.7945	4.6687	-4.2908	9.6641	0.029	-0.8046	0.1823	0.2332	-0.2051	-0.1175	-0.0883	0.0301	0.0681	0.326	0.056	0.0317	0.4767	-0.0035	0.2652	-32.3722	-34.5282	83.4618
36	5.2345	1.5063	-4.8039	1.8802	-1.2454	4.4277	-0.1015	-1.3471	-0.6935	0.3038	0.1599	-0.028	-0.005	0.595	-0.0395	0.4738	0.0844	-0.0096	0.5769	0.1188	0.3128	-24.1583	-37.9793	85.7018
37	4.3722	2.06	-1.4074	2.705	-1.1687	2.97	0.0872	-0.1947	-0.4033	-0.4698	0.3323	0.6198	1.0081	-1.0509	-0.0343	0.4708	-0.1879	-0.102	0.5774	0.1602	0.4276	-42.3143	-57.8783	16.2662
38	4.3214	2.1091	3.0351	2.304	2.0902	2.4226	0.7943	-0.6706	0.1096	0.9504	-0.3509	-0.1258	0.4617	-0.4611	-0.3929	0.5877	-0.2272	0.0404	0.5286	0.0807	0.3821	-29.3109	-54.3002	28.0377
39	2.4125	3.2064	0.6615	5.4455	-0.2943	2.5948	0.7537	-1.0616	-0.7101	1.3755	-0.6365	-0.4405	0.9846	-0.6459	-0.1779	0.5715	-0.1748	-0.0432	0.5597	0.0603	0.287	-22.1452	-49.0759	34.9459
40	2.0625	3.3774	1.2233	6.0717	1.834	7.8802	-0.1575	-0.0517	1.0415	0.3667	-0.4507	-0.0305	-1.1498	-0.2984	0.3947	0.554	-0.0229	-0.2307	0.5648	0.1911	0.6864	-15.8089	-37.0856	32.4988
41	2.5884	0.7533	-0.6701	1.4801	-0.89	0.5904	0.1778	-0.5318	-0.8576	-0.0263	0.0509	0.5218	0.9745	-0.9762	0.0821	0.5336	-0.2652	-0.0681	0.6642	0.1722	0.6082	-44.4797	-58.1566	18.2292
42	6.2175	-4.9445	0.8573	4.1357	-0.2154	1.1722	-0.4261	-0.5493	-0.8267	0.1767	-0.0451	0.1372	-0.0619	-0.1013	0.3294	0.2547	0.1332	-0.0087	1.0268	-0.0368	0.7114	-57.8676	-43.7203	14.2919
43	1.3155	-0.6008	-0.0844	1.005	0.2177	1.12	-0.0571	-0.1322	-0.0648	0.0979	-0.033	0.01	-0.0287	-0.1151	-0.1056	0.4221	0.3557	-0.1307	1.2251	-0.5721	0.6823	-56.5187	-35.2891	16.5739
44	4.6728	-2.8122	1.3631	2.0756	-1.206	0.782	-0.1086	-0.3766	0.5341	0.2971	0.218	-0.1816	-0.6667	-0.4373	0.3391	1.5017	0.4375	-0.508	1.1613	-0.4748	1.1591	-60.6327	-23.9643	6.2124
45	0.4773	0.0163	-0.1014	0.3594	-0.1054	0.0884	-0.0728	0.1981	0.1697	-0.0824	0.0417	0.0621	-0.1653	0.0971	0.0447	0.7076	-0.9159	-0.3866	1.2649	0.6315	0.8888	-28.2461	-32.2548	-6.9888
46	0.989	-0.089	-1.5984	1.8086	-2.0535	5.8844	-0.2492	-0.0378	-0.0849	-0.1403	-0.1383	-0.2081	0.5147	0.5831	0.4093	1.0308	-0.5083	-0.0759	1.629	0.5062	0.5714	-25.8773	-35.5483	-15.603
47	3.159	0.8818	0.8709	2.0407	-0.5192	2.147	-0.5892	0.743	0.7497	-0.0063	-0.1266	-0.1598	-0.5434	0.44	0.015	0.5593	-0.2651	-0.2431	0.4991	0.2406	0.479	-32.996	-34.748	1.1088
48	0.4521	-0.6214	-0.2821	5.8484	-3.521	3.2374	-0.4646	0.0103	0.9456	0.4759	-0.2605	-1.3655	-0.559	0.6618	0.8256	1.2831	0.05	-0.4912	0.6669	0.3436	1.4009	-41.904	-21.958	-2.0213
49	2.2297	0.9996	-1.4079	1.0771	-1.3176	1.645	-0.4448	0.2913	0.2137	-0.2697	0.0346	-0.0571	-0.0358	0.1079	-0.2103	0.572	-0.3681	-0.2554	0.612	0.3847	0.6249	-40.4048	-33.455	-6.2506
50	2.709	0.9777	0.5804	1.7067	0.3468	3.1542	-0.7104	0.359	0.6809	0.0179	0.0003	-0.3374	-0.5102	1.0604	0.4081	0.3608	-0.159	-0.0952	0.7026	0.2184	0.4297	-19.8967	-39.5841	9.1415
51	0.7304	-0.0114	0.2489	0.697	0.2247	0.4618	-0.0901	0.3962	0.2342	0.084	-0.3162	-0.2728	-0.1734	0.3834	-1.1047	0.311	-0.2047	-0.219	1.1169	0.4597	0.4244	-21.6328	-39.2216	4.8034
52	1.555	0.6903	-1.5758	1.0608	-0.5126	1.637	-0.1444	-0.0533	0.0741	0.1024	-0.1741	-0.2261	-0.1756	0.7808	-0.0137	0.5374	-0.3481	0.0259	1.7864	0.5134	0.6714	-16.0284	-36.3267	-3.1204
53	6.7352	-2.7167	-0.991	4.1739	-1.0282	3.7369	-0.5141	-0.3705	1.0023	0.2926	-0.2234	-0.1437	-0.917	-0.6545	0.6968	0.4871	0.052	-0.1574	0.3901	-0.0741	0.2702	-28.3031	-38.2868	26.6352
54	6.1046	-2.8045	3.5572	2.34	-1.112	3.2941	-0.616	-0.9657	0.2298	1.4453	-0.0855	0.5792	0.4792	-1.3785	0.4926	0.6526	0.0195	0.131	0.7762	-0.1378	0.354	-31.3268	-41.9372	34.7151
55	5.4546	1.3536	1.6131	2.2025	0.6773	0.9218	-0.2005	0.187	0.4371	0.1786	-0.1087	-0.337	-0.5516	0.4408	0.2419	0.3376	-0.1255	-0.0446	0.3469	0.0875	0.2806	-21.305	-42.1854	21.0406
56	0.8399	-1.1658	0.8366	2.1725	-2.0749	2.3387	-0.4354	-0.4704	0.8523	-0.5663	-0.3579	0.862	-0.8326	-0.8843	0.2519	0.5369	0.0852	-0.3349	0.3538	-0.1253	0.6599	-42.2778	-34.2382	8.808
57	2.5116	0.5029	0.4399	1.9731	0.3882	0.6681	-0.6895	-0.6692	1.1304	0.3867	0.0025	0.0792	-1.052	-0.2923	-0.0189	0.6583	0.1022	-0.2911	0.4164	-0.1945	0.5976	-36.6791	-32.2452	18.1165
58	0.635	-0.3823	0.743	0.2515	-0.5366	1.2616	-0.236	-0.2681	0.211	0.2289	-0.0336	0.0985	-0.268	-0.18	-0.2827	0.6716	0.3461	-0.2307	0.8285	-0.6174	0.5888	-41.5111	-32.2852	24.5036
59	2.7081	-1.5367	2.3748	6.1156	-3.3387	4.2864	0.214	-0.0029	-0.5829	-0.1248	-0.0091	0.1782	0.2975	0.1889	-0.1645	0.3659	0.0288	0.0357	0.1473	-0.0443	0.3837	-19.5377	-45.9887	56.37

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 44 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 45 through 49 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 50 through 58 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 59 through 67 )
5	X-RAY DIFFRACTION	5	chain 'D' and (resid 2 through 44 )
6	X-RAY DIFFRACTION	6	chain 'D' and (resid 45 through 49 )
7	X-RAY DIFFRACTION	7	chain 'D' and (resid 50 through 57 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 2 through 30 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 31 through 72 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 73 through 92 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 93 through 128 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 2 through 15 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 16 through 25 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 26 through 30 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 31 through 72 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 73 through 86 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 87 through 111 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 112 through 117 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 118 through 128 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid -1 through 44 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 45 through 49 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 50 through 62 )
23	X-RAY DIFFRACTION	23	chain 'H' and (resid 1 through 44 )
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 45 through 49 )
25	X-RAY DIFFRACTION	25	chain 'H' and (resid 50 through 58 )
26	X-RAY DIFFRACTION	26	chain 'H' and (resid 59 through 70 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 2 through 65 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 66 through 104 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 105 through 128 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 2 through 14 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 15 through 25 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 26 through 72 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 73 through 86 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 87 through 104 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 105 through 111 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 112 through 128 )
37	X-RAY DIFFRACTION	37	chain 'I' and (resid -1 through 44 )
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 45 through 49 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 50 through 58 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 59 through 66 )
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 1 through 44 )
42	X-RAY DIFFRACTION	42	chain 'L' and (resid 45 through 49 )
43	X-RAY DIFFRACTION	43	chain 'L' and (resid 50 through 58 )
44	X-RAY DIFFRACTION	44	chain 'L' and (resid 59 through 70 )
45	X-RAY DIFFRACTION	45	chain 'K' and (resid 2 through 17 )
46	X-RAY DIFFRACTION	46	chain 'K' and (resid 18 through 30 )
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 31 through 45 )
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 46 through 53 )
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 54 through 65 )
50	X-RAY DIFFRACTION	50	chain 'K' and (resid 66 through 92 )
51	X-RAY DIFFRACTION	51	chain 'K' and (resid 93 through 105 )
52	X-RAY DIFFRACTION	52	chain 'K' and (resid 106 through 128 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 2 through 15 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 16 through 31 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 32 through 72 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 73 through 85 )
57	X-RAY DIFFRACTION	57	chain 'J' and (resid 86 through 117 )
58	X-RAY DIFFRACTION	58	chain 'J' and (resid 118 through 128 )
59	X-RAY DIFFRACTION	59	chain 'D' and (resid 58 through 72)

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