PDB-4qbl: VRR_NUC domain protein

ID or keywords:

Entry

Database: PDB / ID: 4qbl

Title

VRR_NUC domain protein

Components

VRR-NUC

Keywords

HYDROLASE / Nuclease

Function / homology

Function and homology information

nuclease activity / nucleic acid binding / metal ion binding
Similarity search - Function

Biological species

Psychrobacter sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2 Å

Authors

Smerdon, S.J. / Pennell, S. / Li, J.

Citation

Journal: Cell Rep / Year: 2014
Title: FAN1 activity on asymmetric repair intermediates is mediated by an atypical monomeric virus-type replication-repair nuclease domain.
Authors: Pennell, S. / Declais, A.C. / Li, J. / Haire, L.F. / Berg, W. / Saldanha, J.W. / Taylor, I.A. / Rouse, J. / Lilley, D.M. / Smerdon, S.J.

History

Deposition	May 8, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 10, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Refinement description / Category: software
Revision 1.2	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _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	4qbl.cif.gz	321.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4qbl.ent.gz	266.2 KB	Display	PDB format
PDBx/mmJSON format	4qbl.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qb/4qbl ftp://data.pdbj.org/pub/pdb/validation_reports/qb/4qbl	HTTPS FTP

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Related structure data

Related structure data	4qbnC 4qboC C: citing same article (ref.)
Similar structure data	4zan-d 6jd4-2 6j19-d 6drs-d 6dtc-d 6ir6-d 6kbs-d 2hbz-d 6ir7-d 5mmv-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

4qbnC

4qboC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: VRR-NUC

B: VRR-NUC

D: VRR-NUC

E: VRR-NUC

F: VRR-NUC

C: VRR-NUC

hetero molecules

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

1

A: VRR-NUC

E: VRR-NUC

hetero molecules

defined by author&software
32.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: VRR-NUC

F: VRR-NUC

hetero molecules

defined by author&software
32.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

D: VRR-NUC

C: VRR-NUC

hetero molecules

defined by author&software
32.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	213.143, 51.180, 127.267
Angle α, β, γ (deg.)	90.00, 125.49, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	VRR-NUC Mass: 16284.306 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Psychrobacter sp. (bacteria) / Strain: PRwf-1 / Gene: PsycPRwf_1331 / Production host: Escherichia coli (E. coli) / References: UniProt: A5WF35
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 493 / 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: 2.89 Å³/Da / Density % sol: 57.47 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 12.5 % w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine, 0.2 M DL-serine, 0.1 M MES/imidazole pH 6.5, VAPOR ...Details: 12.5 % w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine, 0.2 M DL-serine, 0.1 M MES/imidazole pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal

Density Matthews: 2.89 Å³/Da / Density % sol: 57.47 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 12.5 % w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine, 0.2 M DL-serine, 0.1 M MES/imidazole pH 6.5, VAPOR ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9804 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 27, 2010
Radiation	Monochromator: 0.98 / Protocol: SAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9804 Å / Relative weight: 1
Reflection	Resolution: 2→30 Å / Num. all: 147916 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software

Name	Version	Classification
PHENIX		model building
PHENIX	(phenix.refine: 1.8.4_1496)	refinement
XDS		data reduction
SCALA		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2→29.673 Å / SU ML: 0.2 / σ(F): 1.34 / Phase error: 20.28 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2025	3823	5.02 %	5%
R_work	0.1752	-	-	-
obs	0.1766	76117	99.97 %	-
all	-	76140	-	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2→29.673 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5815	0	6	493	6314

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	5917
X-RAY DIFFRACTION	f_angle_d	0.974	7934
X-RAY DIFFRACTION	f_dihedral_angle_d	12.013	2250
X-RAY DIFFRACTION	f_chiral_restr	0.043	858
X-RAY DIFFRACTION	f_plane_restr	0.005	1009

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 (%)
2-2.0253	0.3105	135	0.2546	2660	X-RAY DIFFRACTION	100
2.0253-2.052	0.2572	153	0.2322	2692	X-RAY DIFFRACTION	100
2.052-2.0801	0.2572	132	0.21	2606	X-RAY DIFFRACTION	100
2.0801-2.1098	0.1945	118	0.1938	2716	X-RAY DIFFRACTION	100
2.1098-2.1412	0.2213	148	0.198	2646	X-RAY DIFFRACTION	100
2.1412-2.1747	0.2312	138	0.1923	2621	X-RAY DIFFRACTION	100
2.1747-2.2103	0.2257	124	0.1859	2674	X-RAY DIFFRACTION	100
2.2103-2.2484	0.1651	134	0.1866	2670	X-RAY DIFFRACTION	100
2.2484-2.2893	0.1973	123	0.1905	2691	X-RAY DIFFRACTION	100
2.2893-2.3333	0.2597	148	0.1862	2677	X-RAY DIFFRACTION	100
2.3333-2.3809	0.2116	138	0.1852	2635	X-RAY DIFFRACTION	100
2.3809-2.4327	0.2276	151	0.1835	2685	X-RAY DIFFRACTION	100
2.4327-2.4892	0.2055	136	0.1759	2626	X-RAY DIFFRACTION	100
2.4892-2.5515	0.2101	135	0.1838	2727	X-RAY DIFFRACTION	100
2.5515-2.6204	0.176	149	0.1799	2603	X-RAY DIFFRACTION	100
2.6204-2.6975	0.2031	141	0.1731	2674	X-RAY DIFFRACTION	100
2.6975-2.7845	0.199	137	0.177	2663	X-RAY DIFFRACTION	100
2.7845-2.8839	0.2134	161	0.1787	2671	X-RAY DIFFRACTION	100
2.8839-2.9993	0.2203	156	0.1824	2647	X-RAY DIFFRACTION	100
2.9993-3.1356	0.2204	133	0.1893	2700	X-RAY DIFFRACTION	100
3.1356-3.3007	0.198	152	0.18	2662	X-RAY DIFFRACTION	100
3.3007-3.5072	0.2185	151	0.1707	2687	X-RAY DIFFRACTION	100
3.5072-3.7775	0.2179	136	0.1645	2698	X-RAY DIFFRACTION	100
3.7775-4.1568	0.1713	147	0.1474	2704	X-RAY DIFFRACTION	100
4.1568-4.7561	0.1507	160	0.1377	2705	X-RAY DIFFRACTION	100
4.7561-5.9842	0.1899	149	0.1711	2725	X-RAY DIFFRACTION	100
5.9842-29.676	0.2328	138	0.1959	2829	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	8.38	-7.2459	-6.1524	7.4014	3.6024	7.0179	-0.3372	-0.9981	0.2178	0.0425	0.6763	-0.6547	-1.3261	1.8585	-0.4138	0.4276	-0.1048	0.0958	0.8823	-0.1882	0.4033	109.8167	25.7332	-20.179
2	6.8244	6.3863	2.5015	9.5081	0.1355	3.5152	-0.0837	1.1718	0.1879	-0.0289	0.4114	0.3652	-0.0489	-0.2228	-0.247	0.3926	0.0779	0.0558	0.7079	-0.0592	0.2898	95.2148	18.9711	-20.9584
3	9.4432	2.449	2.4502	8.108	-2.4484	1.9251	0.1183	1.6248	-0.927	-1.068	-0.2479	0.2207	1.1901	-0.8199	0.0286	0.6151	-0.0482	-0.1279	0.6756	-0.2505	0.4912	82.9207	9.2063	-20.8798
4	2.0678	-1.2496	1.9401	2.0769	-0.0639	7.7094	-0.0761	0.6933	0.1025	-0.3152	0.3031	0.1144	-0.5558	0.269	-0.2062	0.2454	0.0004	0.0373	0.425	-0.0207	0.3215	86.7169	18.903	-14.9001
5	2.0002	9.7128	-2.1587	2.0463	-1.6358	7.4183	0.5721	-0.4689	2.5357	-0.3016	-0.1845	0.6054	-1.8037	-0.2912	-0.1942	0.746	-0.0022	0.1392	0.4287	-0.1261	0.9255	87.9498	36.209	0.0002
6	4.7918	-0.3882	0.0354	3.3771	0.5454	3.0085	-0.0491	0.3901	-0.0084	-0.0802	0.1796	-0.0329	0.2048	0.6214	-0.0899	0.2061	0.0703	-0.0155	0.3025	-0.0269	0.2177	95.2043	16.9622	-7.1725
7	2.0806	5.6106	-2.1036	6.6601	-0.6126	2.9338	0.2177	-0.7225	0.0006	0.7973	0.0496	-0.0581	0.1911	0.4727	-0.1532	0.3122	0.1567	-0.0452	0.4129	0.0013	0.403	96.0522	17.356	2.6656
8	5.0489	3.056	-1.5222	3.1286	-1.5524	3.8241	-0.2863	0.5178	-0.9442	-0.3422	0.2145	-0.5969	0.709	0.6143	0.0053	0.345	0.1518	0.0165	0.4026	-0.1107	0.444	96.6698	9.6155	-11.8767
9	6.2275	-2.2564	-3.1688	5.1432	-1.1424	4.9068	0.0137	0.0271	-1.8091	0.1607	0.2286	-0.131	0.8917	0.295	-0.084	0.477	0.0894	0.044	0.2775	-0.0421	0.644	88.8376	0.3146	-4.9167
10	2.4427	-0.0273	-0.2234	4.3067	-0.7839	5.6099	-0.4037	-1.0933	-0.8835	1.0601	0.203	0.046	1.0126	0.5093	0.4996	0.6925	0.0812	0.2319	0.8033	0.3073	0.6089	117.1451	7.4862	25.4316
11	2.1972	-8.0473	-2.1058	9.7096	2.4051	7.1659	-0.1639	-0.5205	-0.3872	0.3952	0.2826	0.3403	-0.5679	0.0139	-0.0333	0.418	-0.0356	0.0772	0.8131	0.2199	0.5619	103.6383	22.9302	30.4442
12	5.7842	3.6036	-0.2329	8.5044	3.7759	6.8241	0.0918	-1.4916	-0.6711	1.2325	0.4091	0.0191	-0.4595	-0.3209	-0.5559	0.4001	0.0143	0.0764	0.7994	0.1497	0.4412	99.6377	20.7019	37.1231
13	2.0048	-1.9779	3.7273	6.6877	2.7931	2.0025	-0.1656	-0.5452	-0.5219	0.2347	-0.0369	-0.2958	0.2277	0.6902	0.0094	0.9891	-0.226	0.0949	1.7451	0.085	0.9116	99.6814	4.2083	52.9051
14	3.7081	-0.847	0.8753	5.9694	-0.8898	2.3853	-0.1987	0.0544	-0.1931	-0.149	0.0802	-0.5074	0.478	-0.7924	0.128	0.4663	-0.084	0.0993	0.8258	0.122	0.3569	96.619	10.3148	33.4989
15	8.2433	-1.0892	-4.587	1.6136	-0.5957	3.6021	-0.5608	0.0519	-0.7287	-0.3452	0.29	0.1429	1.7744	-1.598	0.344	0.7795	-0.411	0.0912	1.2006	-0.0286	0.4335	92.0451	5.2532	32.835
16	5.2209	-1.6236	-0.6608	1.5792	-0.5292	0.539	0.3274	1.3384	-0.5894	-0.7393	0.1832	-0.2535	-0.0661	-1.0527	-0.154	0.4491	-0.1882	0.2004	1.5276	0.3204	-0.0027	96.7212	17.8028	23.0317
17	7.2433	2.6419	-6.6247	2.539	-4.0046	7.7899	-0.7704	0.4583	-0.3853	-0.3026	0.1073	0.0753	0.1752	-0.2629	0.2342	0.3514	0.0425	0.2294	2.1784	0.5066	0.276	82.3129	17.7064	25.0202
18	7.939	-2.1698	-5.662	4.8088	3.4476	7.8272	-0.7016	-0.9804	-0.6278	1.6661	0.3591	-1.074	0.1802	0.655	0.1764	0.403	0.0661	-0.0381	0.2787	0.0896	0.3733	75.1602	-25.0745	15.8979
19	6.9233	-4.1723	4.4476	9.6721	-6.127	8.4555	-0.0129	-0.6222	0.3749	0.4241	0.4127	0.142	-0.237	-0.063	-0.1477	0.2907	0.037	0.0045	0.2037	-0.0487	0.2953	71.5176	-9.8194	11.8709
20	9.8187	1.2521	6.5402	2.0175	-6.3482	9.3064	-0.4256	0.0863	1.1377	-0.2129	0.0756	-0.4075	-0.7267	-0.0966	0.2478	0.3703	-0.0442	0.0324	0.1326	0.0133	0.3802	65.9648	2.7536	4.8254
21	2.1765	0.3532	-4.7261	2.076	1.0683	2.0359	0.0896	-0.6451	-0.1318	0.7943	-0.2778	-0.2839	-0.2164	0.7625	0.2002	0.318	-0.0353	-0.0636	0.3138	0.0237	0.3174	66.3657	-2.1318	16.0652
22	9.7377	-3.3562	-1.101	9.2752	-5.6996	9.94	-1.3291	-0.6654	0.682	0.7333	-0.5708	-0.0612	-0.1377	-0.7166	1.7136	1.0461	0.1217	-0.1039	1.5313	-0.2234	0.7062	62.3483	-4.4888	37.8768
23	4.3993	-1.0612	0.1792	4.7727	0.5155	4.1014	-0.1753	-0.2195	-0.3194	0.4924	-0.1131	0.0654	0.554	-0.0199	0.2948	0.299	-0.0261	0.0399	0.1811	-0.0259	0.2056	58.6063	-10.7678	17.6601
24	9.4763	1.9111	4.162	2.0163	-4.344	7.8421	-0.3879	-1.9822	-0.45	1.5352	0.0672	1.1446	0.7589	-1.0496	0.0833	0.5939	-0.1795	0.1747	0.5351	-0.046	0.4575	50.9604	-12.8489	23.6894
25	6.7618	-6.2743	-1.3696	6.7177	2.3748	2.1481	-0.1159	-0.1968	-0.5098	0.148	-0.1322	0.4662	0.3447	-0.3194	0.2647	0.2954	-0.0791	0.0035	0.2357	-0.0274	0.2865	54.4542	-11.3031	15.4559
26	2.2162	-9.207	2.2634	9.8077	-3.361	4.7807	0.4572	0.5233	-0.7825	-0.8648	-0.4917	0.814	0.559	-0.2369	-0.0333	0.2563	-0.0225	-0.0386	0.2217	-0.0585	0.2745	60.0631	-10.6692	5.676
27	2.0415	-6.8598	-1.6411	8.7102	-0.3613	5.7018	-0.1206	0.0944	-0.1938	-0.3903	-0.1448	0.5885	0.0885	-0.5858	0.2148	0.2456	0.0302	-0.1116	0.3554	-0.1021	0.3235	47.9767	-4.3553	5.6057
28	5.4844	2.2399	-0	5.9476	-2.0126	4.638	0.3308	-0.8215	-0.0023	0.4073	-0.5881	-0.1589	0.5956	0.5276	0.2471	0.5311	-0.1099	0.0864	0.798	-0.1268	0.3044	57.3221	5.0311	39.2602
29	9.4136	-3.4843	1.0987	9.8091	0.0916	9.5702	0.1961	-0.8223	-0.3454	0.3428	-0.1183	0.8018	0.5925	-0.3832	-0.0467	0.4206	-0.1675	0.0704	0.4395	-0.0692	0.292	49.9779	-2.9145	30.5776
30	2.0049	-7.6088	7.2299	2.001	1.5259	6.3429	-0.0981	-0.9523	-0.2772	0.8333	0.251	-0.1911	0.3261	1.4771	0.0242	0.7669	0.1156	0.0505	0.989	-0.024	0.7086	76.5051	-5.6208	20.7495
31	2.9661	1.5799	0.2898	3.7391	0.761	3.9263	0.2697	-0.5321	-0.0521	0.388	-0.1122	-0.2683	-0.1642	0.4757	-0.1561	0.3107	-0.083	-0.0099	0.3704	-0.1178	0.2377	59.87	6.3036	24.9556
32	2.0501	6.1909	2.0607	7.3317	7.8937	2.0581	-0.0278	1.2826	0.326	-0.8638	0.0382	-0.3826	-0.0229	1.7112	0.2029	0.5024	-0.0413	0.1022	0.396	-0.0113	0.373	64.3328	10.0549	17.3561
33	2.9508	-0.926	-0.7051	3.6931	1.7465	3.9829	0.2702	-0.3263	0.2593	-0.0716	-0.3962	0.0891	-0.8264	-0.1499	0.261	0.3117	-0.0525	0.0401	0.2345	-0.0754	0.2998	56.8743	10.0738	22.3482
34	4.9358	0.4247	5.8591	1.4106	1.1535	8.2739	-0.0883	-0.7112	0.8387	0.1643	-0.5861	0.6663	-0.725	-0.9912	0.6661	0.3429	-0.0067	0.0466	0.4145	-0.182	0.4329	46.8293	10.3168	25.2404
35	5.5857	6.7432	-3.9238	9.0808	-0.3108	2.046	-0.4734	0.2987	1.0665	-0.7545	-0.0514	0.4999	-1.0967	-1.1605	0.2952	0.3747	0.2012	-0.131	0.2899	-0.0635	0.2981	67.0297	43.1971	-0.8955
36	9.3622	-6.3264	4.7774	5.7957	-5.8133	8.1543	-0.0025	-0.2406	0.3438	-0.0287	-0.0494	-0.4189	-0.0235	0.3446	0.0444	0.2468	-0.0446	-0.0459	0.1944	-0.0277	0.2422	82.0393	27.8905	7.9611
37	7.1001	1.3937	-3.8202	9.6192	2.9665	6.5572	0.1925	0.0307	0.3935	-0.4157	-0.1003	-0.4275	-0.3998	0.2611	-0.0542	0.1788	0.0059	-0.036	0.1431	0.0111	0.2676	86.3156	24.8065	1.8776
38	7.2457	-5.9742	5.2416	2.0349	-6.1833	2.0145	0.243	0.1456	0.1816	-0.7373	0.3976	-0.8061	-1.4555	-0.559	-0.5263	0.8175	0.0929	0.1305	0.9847	0.1154	0.5277	90.3219	27.7081	-19.9243
39	4.2541	-0.6488	0.7815	2.7736	-0.5461	3.148	-0.0226	0.1545	0.0778	0.0415	-0.0362	-0.0977	-0.0446	0.0228	0.043	0.1411	-0.0171	-0.025	0.13	0.0046	0.2164	76.8	22.2905	-4.2563
40	8.8012	-6.9951	2.5954	2.1178	-8.3167	9.8183	0.2912	1.4767	-0.9514	-1.9514	0.2558	0.0743	0.8027	-0.0497	-0.5251	0.325	-0.0855	-0.0507	0.41	-0.1029	0.3796	74.367	18.0006	-12.71
41	2.7286	-1.1823	0.2068	5.2962	-0.1877	0.8574	0.0147	0.136	-0.3565	-0.2055	-0.0051	0.2083	0.2871	0.004	0.0046	0.2419	-0.0145	-0.012	0.1633	-0.0015	0.2874	74.0876	18.3162	-3.8461
42	6.5083	-6.1531	2.6893	9.9556	-1.8044	4.4625	-0.1016	-0.6002	-0.5451	0.5008	0.3229	0.851	0.2544	-0.4021	-0.1947	0.2217	-0.0122	0.031	0.1717	0.0592	0.2487	73.23	20.6715	7.1068
43	5.7348	3.5457	-3.0709	8.8589	4.8837	8.4763	-0.0812	0.2481	-0.0975	-0.3628	0.0722	0.6395	-0.0623	-0.6155	0.0877	0.3566	0.0063	-0.0081	0.21	0.1098	0.3481	72.3395	8.2216	2.6022
44	9.8689	5.1036	1.3341	5.6028	2.7105	7.4897	0.2487	0.5226	0.4153	0.4991	-0.0211	-0.2609	0.1802	0.2538	-0.0127	0.7382	-0.0261	0.0247	0.6179	0.2081	0.4211	91.6505	10.3608	59.582
45	4.2145	-1.2495	3.8323	6.0681	3.4032	2.1044	-0.1855	0.6732	-0.3266	-0.102	-0.0194	0.2618	0.9245	-0.5478	0.2777	0.7072	-0.3203	0.0426	0.9448	0.1585	0.4019	86.7756	4.8774	46.6907
46	6.5042	-0.1895	4.9915	9.3298	2.8103	2.0112	0.4777	-1.4175	-0.1711	0.8786	-0.0686	-0.1248	0.8081	0.5248	-0.2985	0.936	0.1015	0.016	1.8258	0.1411	0.8429	110.185	19.2858	39.9702
47	4.0951	1.4769	1.7509	6.2812	0.063	5.0595	0.5911	0.462	0.3728	0.8216	-0.1942	-0.281	-0.3329	-0.5584	-0.2765	0.5164	-0.0332	0.1048	0.8012	0.2344	0.3475	90.1427	19.2687	48.5445
48	4.7397	1.4202	6.2047	0.9981	2.3124	8.4291	0.3399	1.3153	1.3362	-0.3805	-0.2985	-0.3167	-1.7836	0.1973	0.0277	0.9891	0.1435	0.283	0.9021	0.2845	0.5709	91.9818	27.754	43.954
49	2.0843	-1.9152	2.2989	3.5697	-1.1114	3.41	0.1624	0.3957	0.0828	0.7555	0.2954	0.5499	-0.8214	-1.7326	-0.3473	0.5362	0.0415	0.1184	0.8789	0.2153	0.3954	82.0502	16.7509	51.4807
50	8.3175	2.6996	3.4128	8.4918	-3.0869	3.7382	0.1423	-0.0621	0.8748	0.0605	-0.2229	0.8459	-0.0678	-1.1777	0.0188	0.5219	0.0456	0.1058	1.4836	0.1431	0.5904	74.3584	19.2526	41.2886

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 5 through 9 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 10 through 23 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 24 through 30 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 31 through 39 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 58 through 65 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 66 through 99 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 100 through 112 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 113 through 135 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 136 through 144 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 5 through 9 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 10 through 30 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 31 through 39 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 59 through 64 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 65 through 99 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 100 through 121 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 122 through 135 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 136 through 144 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 5 through 9 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 10 through 23 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 24 through 30 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 31 through 39 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 59 through 65 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 66 through 99 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 100 through 111 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 112 through 121 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 122 through 135 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 136 through 145 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 6 through 23 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 24 through 39 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 59 through 64 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 65 through 99 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 100 through 111 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 112 through 121 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 122 through 145 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 4 through 9 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 10 through 30 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 31 through 39 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 59 through 65 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 66 through 99 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 100 through 111 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 112 through 121 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 122 through 135 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 136 through 148 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 5 through 22 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 23 through 39 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 59 through 65 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 66 through 99 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 100 through 112 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 113 through 135 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 136 through 145 )

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