PDB-4irb: Crystal Structure of Vaccinia Virus Uracil DNA Glycosylase Mutant...

ID or keywords:

Entry

Database: PDB / ID: 4irb

Title

Crystal Structure of Vaccinia Virus Uracil DNA Glycosylase Mutant del171-172D4

Components

Uracil-DNA glycosylase

Keywords

HYDROLASE / Viral protein / URACIL-DNA GLYCOSYLASE FOLD IN THE CORE: 3 LAYERS (A/B/A) / PARALLEL BETA-SHEET OF 4 STRANDS IN THE ORDER 2134 / BETA- SHEETS AT N- AND C-TERMINUS / DIMERIC ASSEMBLY / COMPONENT OF PROCESSIVITY FACTOR / BINDING PARTNERS A20 AND DNA / DNA REPAIR HYDROLASE

Function / homology

Function and homology information

uracil-DNA glycosylase / uracil DNA N-glycosylase activity / DNA repair / DNA binding
Similarity search - Function

Biological species

Vaccinia virus Western Reserve

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Schormann, N. / Zhukovskaya, N. / Sartmatova, D. / Nuth, M. / Ricciardi, R.P. / Chattopadhyay, D.

Citation

Journal: To be Published
Title: Mutations at the dimer interface affect both function and structure of the Vaccinia virus uracil DNA glycosylase
Authors: Schormann, N. / Zhukovskaya, N. / Sartmatova, D. / Nuth, M. / Ricciardi, R.P. / Chattopadhyay, D.

History

Deposition	Jan 14, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 26, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jun 29, 2016	Group: Structure summary
Revision 1.2	Nov 22, 2017	Group: Database references / Category: pdbx_database_related
Revision 1.3	Jul 17, 2019	Group: Data collection / Derived calculations / Refinement description Category: software / struct_conn Item: _software.classification / _software.name ..._software.classification / _software.name / _software.version / _struct_conn.pdbx_leaving_atom_flag
Revision 1.4	Sep 20, 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_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	4irb.cif.gz	366.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4irb.ent.gz	303.3 KB	Display	PDB format
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Validation report

Summary document	4irb_validation.pdf.gz	482.7 KB	Display	wwPDB validaton report
Full document	4irb_full_validation.pdf.gz	488.2 KB	Display
Data in XML	4irb_validation.xml.gz	32 KB	Display
Data in CIF	4irb_validation.cif.gz	43.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ir/4irb ftp://data.pdbj.org/pub/pdb/validation_reports/ir/4irb	HTTPS FTP

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Related structure data

Related structure data	2owqS 5jx3 S: Starting model for refinement
Similar structure data	3nt7-2 2owq-1 3nt7-1 4dog-1 5uq2-d 4oyv-d 5rxx-d 5rxs-d 1jow-d 5wse-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

Deposited unit

A: Uracil-DNA glycosylase

B: Uracil-DNA glycosylase

C: Uracil-DNA glycosylase

D: Uracil-DNA glycosylase

hetero molecules

109 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Uracil-DNA glycosylase

B: Uracil-DNA glycosylase

hetero molecules

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

2

C: Uracil-DNA glycosylase

D: Uracil-DNA glycosylase

hetero molecules

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

Unit cell

Length a, b, c (Å)	101.900, 130.510, 86.310
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	B
2	4	C
1	5	B
2	5	D
1	6	C
2	6	D

NCS domain segments:

Dom-ID	Ens-ID	Auth asym-ID	Auth seq-ID
1	1	A	1 - 217
2	1	B	1 - 217
1	2	A	1 - 217
2	2	C	1 - 217
1	3	A	0 - 218
2	3	D	0 - 218
1	4	B	1 - 218
2	4	C	1 - 218
1	5	B	1 - 218
2	5	D	1 - 218
1	6	C	1 - 218
2	6	D	1 - 218

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	Uracil-DNA glycosylase / UDG Mass: 27036.926 Da / Num. of mol.: 4 / Mutation: N17D Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vaccinia virus Western Reserve / Gene: D4R, VACWR109 / Plasmid: PET15b / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta(DE3)pLysS References: UniProt: Q91UM2, UniProt: P04303*PLUS, uracil-DNA glycosylase
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 118 / 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: 2.65 Å³/Da / Density % sol: 53.64 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7.4 Details: 0.9M ammonium sulfate, 0.1M Hepes, 10% glycerol; microseeding, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Feb 24, 2012 / Details: Mirrors
Radiation	Monochromator: Graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.3→19.87 Å / Num. all: 51531 / Num. obs: 51531 / % possible obs: 99.5 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 6.3 % / B_iso Wilson estimate: 39.7 Å² / R_merge(I) obs: 0.088 / R_sym value: 0.088 / Net I/σ(I): 11.2
Reflection shell	Resolution: 2.3→2.38 Å / Redundancy: 6.1 % / R_merge(I) obs: 0.476 / Mean I/σ(I) obs: 3.7 / R_sym value: 0.476 / % possible all: 99.4

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Processing

Software

Name	Version	Classification
PHENIX	1.8.4_1496	refinement
PHASER		phasing
REFMAC	5.7.0029	refinement
d*TREK		data reduction
d*TREK		data scaling
StructureStudio		data collection

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2OWQ

2owq

Resolution: 2.3→19.643 Å / Cor.coef. F_o:F_c: 0.941 / Cor.coef. F_o:F_c free: 0.938 / SU ML: 0.38 / Isotropic thermal model: Isotropic / σ(F): 1.37 / Phase error: 27.8 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection
R_free	0.2584	2615	5.08 %
R_work	0.2112	-	-
obs	0.2136	51439	99.43 %
all	-	48837	-

Solvent computation

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

Displacement parameters

B_iso mean: 59.283 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.01 Å²	-0 Å²	0 Å²
2-	-	0.01 Å²	0 Å²
3-	-	-	-0.01 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→19.643 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6942	0	27	118	7087

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	7152
X-RAY DIFFRACTION	f_angle_d	1.016	9732
X-RAY DIFFRACTION	f_dihedral_angle_d	12.154	2597
X-RAY DIFFRACTION	f_chiral_restr	0.044	1081
X-RAY DIFFRACTION	f_plane_restr	0.005	1214

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	13220	0.1
1	2	B	13220	0.1
2	1	A	13290	0.09
2	2	C	13290	0.09
3	1	A	13334	0.09
3	2	D	13334	0.09
4	1	B	13488	0.08
4	2	C	13488	0.08
5	1	B	13422	0.08
5	2	D	13422	0.08
6	1	C	13325	0.09
6	2	D	13325	0.09

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 (%)
2.3-2.3418	0.4008	117	0.3642	2537	X-RAY DIFFRACTION	99
2.3418-2.3867	0.3819	159	0.3484	2488	X-RAY DIFFRACTION	100
2.3867-2.4354	0.3667	137	0.3366	2563	X-RAY DIFFRACTION	100
2.4354-2.4882	0.3781	134	0.3242	2541	X-RAY DIFFRACTION	100
2.4882-2.546	0.3644	161	0.317	2544	X-RAY DIFFRACTION	100
2.546-2.6095	0.3553	150	0.3072	2540	X-RAY DIFFRACTION	100
2.6095-2.6799	0.3486	155	0.2961	2531	X-RAY DIFFRACTION	100
2.6799-2.7585	0.3442	135	0.2846	2546	X-RAY DIFFRACTION	100
2.7585-2.8473	0.2943	150	0.2688	2570	X-RAY DIFFRACTION	100
2.8473-2.9488	0.2798	136	0.2617	2555	X-RAY DIFFRACTION	100
2.9488-3.0664	0.3023	115	0.2516	2581	X-RAY DIFFRACTION	100
3.0664-3.2054	0.3388	139	0.2438	2560	X-RAY DIFFRACTION	100
3.2054-3.3736	0.2511	146	0.2244	2572	X-RAY DIFFRACTION	100
3.3736-3.5838	0.2493	120	0.2143	2584	X-RAY DIFFRACTION	99
3.5838-3.8585	0.2247	131	0.1752	2588	X-RAY DIFFRACTION	99
3.8585-4.2433	0.1872	124	0.1561	2608	X-RAY DIFFRACTION	99
4.2433-4.8492	0.1886	114	0.1349	2603	X-RAY DIFFRACTION	99
4.8492-6.0793	0.224	143	0.161	2625	X-RAY DIFFRACTION	99
6.0793-19.6435	0.1908	149	0.1516	2688	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	5.6979	-4.331	-0.3581	6.9538	-2.7997	4.0766	-0.3048	0.0535	-1.251	1.0304	0.5879	1.0282	0.4539	-2.4059	-0.4301	0.5173	-0.3591	-0.1575	0.8135	0.0561	0.8885	8.9107	13.0285	41.6981
2	8.1972	-0.8713	0.355	5.0062	1.6282	6.7476	-0.1704	0.485	0.1947	-0.6912	-0.1234	0.5445	-0.4604	-0.3591	0.3619	0.4142	-0.0255	-0.1687	0.4407	-0.0207	0.4888	17.4	16.1782	35.5595
3	4.1775	0.3041	1.2812	4.0511	-1.1123	5.2197	0.3197	0.6838	-0.6382	-0.0739	-0.2799	0.0555	0.5436	0.928	0.057	0.4587	0.0364	-0.0886	0.2524	-0.0743	0.4565	28.5719	10.2419	35.9193
4	2.7193	0.3061	-1.43	9.6722	5.4413	4.1039	-0.5259	-0.1131	-0.176	0.2808	0.0647	0.8292	-0.01	-1.4645	0.213	0.5671	0.1297	-0.1034	0.4693	-0.0267	0.5079	14.0805	18.5694	49.2555
5	1.7126	0.3736	-1.1927	0.9275	0.4043	5.5669	-0.1783	-0.1389	-0.2882	0.4669	0.0587	-0.1529	0.6825	0.2448	0.095	0.5145	0.0681	-0.0278	0.1987	0.0343	0.4653	30.1166	13.1322	58.529
6	2.3475	0.0187	-0.4042	1.5303	1.0374	9.1137	-0.1804	0.2457	0.1284	-0.1756	-0.0648	0.1262	-0.4268	0.0084	0.2297	0.3593	-0.0241	-0.0502	0.1705	0.0464	0.4215	27.5358	20.8095	44.4614
7	2.9705	0.652	1.3954	7.6262	4.1258	8.1103	0.7213	0.5879	1.1925	-0.0463	-0.0307	-0.4898	0.2901	1.0271	-0.6345	0.5067	-0.0654	-0.0798	0.4003	0.0728	0.6118	36.9612	25.4461	50.0799
8	0.538	1.2719	-2.0676	3.0098	-4.8945	7.9499	1.2008	-0.609	1.2439	-0.5647	-0.5096	0.4838	-0.9791	0.8764	-0.8732	0.7712	0.0131	-0.2162	0.6783	-0.3088	1.1133	28.7174	32.976	44.3577
9	8.1116	-6.5376	1.8311	6.0787	0.8907	7.3587	-0.1105	-1.2174	2.137	-0.0877	0.0633	-0.8688	0.4254	-0.2206	0.1034	0.6153	-0.265	-0.2879	0.3486	-0.0422	0.5954	29.3111	31.3201	54.2378
10	8.6776	-1.3452	-4.6959	6.7893	3.1049	3.4159	-0.062	-1.1859	-0.6505	0.8203	0.0319	-0.0664	-0.6382	1.2091	-0.1257	0.7594	-0.1536	-0.2008	0.5828	0.0969	0.4397	39.3367	23.0728	62.3463
11	5.5784	3.0292	-2.4455	3.6646	0.0378	3.1858	-0.1297	-0.1901	0.6271	1.1111	0.1382	0.5318	-1.4736	-0.8635	0.0894	0.9034	0.1397	-0.0543	0.3558	-0.0957	0.5046	22.0449	28.2456	63.6763
12	5.5639	3.7902	-2.4656	3.007	-0.9412	5.2585	-0.0326	-0.4956	-1.0162	0.7713	0.4103	-0.2232	-0.1498	-0.2631	-0.3244	0.6883	-0.0334	0.0566	0.2029	0.0149	0.4464	23.2368	9.9722	65.9658
13	6.4446	-0.9583	-0.3662	4.4896	-1.6756	4.6435	-0.6333	1.1514	-0.1284	-0.6114	0.3887	-1.0389	-0.0902	1.3006	0.1475	0.5164	-0.2203	0.2197	0.9184	-0.1757	0.6801	41.993	54.8022	37.5552
14	8.3786	-0.4956	4.1249	2.0175	-3.9445	5.8824	-0.688	2.4705	-0.1574	-1.0682	0.4677	1.3317	0.3782	1.022	0.0539	0.8365	-0.4036	0.0064	0.8791	-0.0313	0.4963	29.7074	55.8649	31.1915
15	5.2939	-1.4873	5.1329	7.576	0.2346	6.6067	-0.4444	1.5212	0.4066	-0.476	0.6907	-0.3993	-1.5254	1.4662	-0.2083	0.7246	-0.2203	0.097	0.318	0.0628	0.4344	31.6607	60.3068	42.7335
16	1.0226	0.1226	1.3853	4.2115	-0.1341	8.1148	-0.0158	-0.0421	0.0147	0.295	0.1316	-0.1054	-0.5274	0.0434	-0.1443	0.3981	-0.0605	-0.0202	0.2261	0.0054	0.4214	28.9195	54.5664	56.6576
17	2.9326	0.0139	0.9992	1.2928	0.6147	8.5163	-0.0427	-0.0748	-0.0312	0.256	0.156	-0.259	-0.2174	0.2289	-0.1874	0.3978	-0.0512	-0.0508	0.1804	0.0029	0.3921	30.6221	54.3566	57.1319
18	1.94	0.6006	2.3894	5.4211	-1.5373	7.9018	0.1737	0.4299	-0.2985	-0.2632	0.3345	0.1513	0.8101	0.1259	-0.5409	0.424	-0.099	0.0028	0.3168	-0.1033	0.5056	28.9919	46.142	44.6292
19	0.0816	-0.511	0.4096	4.9068	0.5309	6.2955	1.2124	-0.3135	-1.1736	-1.3793	-0.9435	0.9998	0.7759	-0.3713	-0.1812	0.7149	-0.0822	-0.1502	0.4619	0.2196	1.2084	27.0243	38.327	45.3658
20	3.4162	0.7641	-3.7895	2.9086	-4.3991	8.8374	-0.0136	0.1783	-2.3517	-0.5536	-0.2893	1.0185	1.1217	-0.176	0.1919	0.5871	-0.0148	-0.1795	0.2787	0.0086	0.7464	30.0364	37.0069	53.7966
21	9.6507	-2.7489	2.607	2.1238	1.2986	3.8422	0.9551	-1.7205	0.549	-0.4033	-0.7713	-0.4	0.3701	-2.1415	-0.0146	0.6875	-0.1013	0.1701	0.9261	0.0105	0.8011	16.7293	46.8549	60.7437
22	2.0299	-2.3416	2.2901	5.5923	-7.7221	1.9991	-0.346	-0.5678	-1.3559	1.5444	0.2518	0.3611	0.6608	-1.374	-0.1913	1.4877	-0.3513	-0.0987	0.49	0.1119	0.8799	24.745	42.8651	65.6456
23	2.4872	-0.734	-3.3034	6.191	-0.6733	4.9226	0.1897	-0.2206	-0.5348	1.4375	0.1013	-1.5038	1.5441	1.3533	0.2635	1.2104	0.091	-0.3013	0.1838	0.0852	0.7841	37.4064	39.8142	63.79
24	3.68	-1.3231	-0.2265	1.3034	-2.1887	6.2898	0.5395	0.0565	0.7322	0.3566	0.2637	-0.7982	-0.1092	0.2736	-0.5604	0.6465	-0.2481	-0.199	0.321	-0.1134	0.4339	35.0283	58.2888	67.4625
25	4.2685	-5.0101	-2.8219	8.7344	-1.1086	8.7386	1.0171	-1.2571	-0.3126	1.7326	-1.1877	1.155	0.3717	-0.7194	0.0722	0.6048	-0.3549	0.0357	0.9407	0.0891	0.5529	2.5919	43.8696	25.5249
26	3.7515	1.3919	-1.2688	7.8785	1.995	5.1983	0.2648	-0.9928	-0.5478	1.0276	-0.6366	-0.2934	0.5889	0.49	0.3459	0.545	-0.3386	0.021	0.9041	0.1679	0.4912	9.6738	37.8253	24.2156
27	2.8762	-1.7086	-3.1942	6.3954	2.8233	6.0175	0.3455	-0.751	-0.0134	0.2311	-0.0553	0.0473	-0.5046	0.0724	-0.2686	0.3648	-0.1802	-0.0021	0.6726	-0.0211	0.3729	9.8359	47.1554	18.3958
28	2.5016	0.0476	-2.4009	5.1496	2.8787	7.2367	0.5013	-0.0797	0.1414	-0.0592	-0.3341	0.202	-1.013	0.004	-0.0755	0.2786	-0.0813	-0.0593	0.4099	0.071	0.4259	15.604	52.8416	4.4798
29	2.4645	0.2907	0.7674	1.7274	1.0112	7.2479	0.2765	-0.4749	0.0265	0.1137	-0.3855	-0.0398	-0.5184	0.2592	0.061	0.2507	-0.1037	0.0146	0.5365	0.0203	0.38	15.7782	48.9075	10.0557
30	9.7576	2.7531	-2.3288	4.518	0.2942	6.8676	0.4441	-0.7133	-0.5777	0.2373	-0.6694	0.1061	0.129	1.2827	0.143	0.2319	0.0524	-0.0339	0.612	0.2352	0.6101	19.422	36.969	12.5886
31	6.9366	4.6781	-4.7737	3.6122	-3.1664	3.292	0.3659	-2.9599	0.0717	-0.0296	0.3604	-0.4953	-0.6651	2.3651	-0.8863	0.5583	-0.1615	-0.0436	0.8429	0.0068	0.7689	29.5705	47.5349	11.4689
32	3.5624	-3.7953	1.8986	7.7139	-7.8212	2.0009	0.0133	0.6631	-1.9867	1.5123	0.0799	-0.4037	-1.0203	-0.0402	-0.5672	0.538	0.0068	0.2999	0.6913	0.121	1.3181	27.4017	35.7492	15.871
33	4.6713	-2.1197	1.0453	2.0761	2.0242	6.3876	0.2175	0.7112	0.5255	-0.0253	-0.2769	0.3432	-1.0556	0.4597	0.0524	0.3644	-0.081	0.0472	0.8017	0.1757	0.6004	27.9958	47.2137	1.6113
34	4.7345	2.1331	4.0456	2.1779	0.0356	6.9928	-0.1629	0.7136	-0.3956	-1.0748	-0.0871	-0.8191	-0.5133	1.0566	0.1518	0.4388	0.1035	0.0944	0.8444	0.167	0.5823	25.9169	44.0056	-4.3934
35	6.412	-1.5642	1.2959	7.693	-4.656	2.9096	0.3969	1.1924	-1.348	-0.677	-1.1724	0.6036	1.1016	0.9767	0.7046	0.5051	0.1104	0.106	0.6268	-0.0586	0.5506	18.4909	33.3797	-3.2079
36	4.9513	2.6047	-4.547	1.5051	-3.1402	8.1113	0.5971	-0.2611	0.9797	-0.4439	-0.7781	1.1668	-0.7958	-0.1976	0.1209	0.3569	0.1224	-0.1275	0.3615	-0.0615	0.5315	7.657	48.6493	-6.1239
37	2.7179	-2.6487	1.2772	3.5218	-0.7436	2.0178	0.6664	-0.3526	-0.4283	0.5022	-0.6287	-0.5841	-0.6894	0.5215	-0.2098	0.646	-0.1873	-0.1994	1.4805	0.2508	0.4761	55.4084	25.215	24.5977
38	6.8636	2.3498	-1.2261	9.5937	-6.2308	6.5579	0.2864	-1.472	0.3145	1.1731	-0.6451	-0.6233	-0.5257	1.5841	0.2969	0.4335	-0.0456	-0.0495	1.0147	-0.046	0.4026	47.8732	28.3191	24.2729
39	1.5476	0.5343	-1.6169	2.479	0.8262	2.4146	0.0663	-0.2196	-0.0519	-0.4529	-0.3135	-0.4847	0.4602	1.0778	0.0509	0.4375	0.196	-0.077	0.9888	0.099	0.5062	49.2473	18.5562	17.5721
40	6.1813	1.0779	-0.7299	6.9317	-5.1257	9.3241	0.2855	-0.5996	0.3266	0.3364	-0.6465	-0.4568	-0.0821	0.7983	0.2927	0.2508	0.0459	-0.0082	0.5448	0.0169	0.3416	42.9038	29.0862	8.0836
41	0.1831	0.4531	-1.069	2.5513	-1.0993	5.957	-0.1913	-0.3075	-0.1742	-0.2275	-0.0846	-0.1879	0.7785	0.1246	0.2541	0.2782	0.0825	0.075	0.6236	0.0607	0.4513	44.0762	19.4497	-0.6972
42	4.9484	-2.2079	-2.4149	6.4419	0.4629	3.9428	-0.4061	-0.5283	-0.3165	0.1261	0.5637	0.1738	0.7839	-0.1224	-0.1871	0.398	0.0525	-0.0154	0.6426	0.1062	0.2951	38.683	16.8714	19.2848
43	9.3239	-0.8618	1.8897	5.5422	-2.6057	9.3309	0.4608	-0.5343	0.531	0.4414	-0.4896	0.2481	-0.4847	-0.619	0.1106	0.3132	-0.0025	0.0393	0.4708	-0.123	0.4319	36.9419	30.5092	13.5028
44	3.5112	-2.8791	-2.8313	4.1551	5.9634	9.6945	-1.2286	-0.8078	0.9836	1.1475	0.3926	1.735	0.0888	0.3654	1.2349	0.6109	-0.0136	-0.0659	1.0365	-0.0555	0.928	29.3604	28.4566	15.6577
45	4.4111	3.0731	-0.9192	2.4809	-1.8027	8.0946	-0.6705	-0.1999	-0.1625	-0.9285	0.4198	1.0224	1.4899	-0.5464	0.1999	0.5251	-0.189	-0.0071	0.7729	-0.0209	0.5616	30.4856	23.7125	3.3426
46	1.805	3.1261	-1.395	6.6117	0.5541	8.3362	-0.5762	0.8126	0.7555	-0.5693	0.4232	1.7523	0.3784	-1.6605	0.0789	0.3172	0.0597	-0.0219	0.9036	0.1471	0.654	31.2794	25.957	-4.9077
47	8.5599	-4.0782	-3.2893	7.7414	2.447	2.5786	0.5342	1.7306	1.4121	-0.3672	-0.7285	-0.8084	-0.9997	-0.196	0.0697	0.3752	0.0912	0.0939	0.6589	0.1959	0.5004	38.7508	37.6407	-3.3629
48	9.3409	3.512	-0.7013	1.9644	-2.5064	9.3821	-0.0074	0.6444	0.003	-0.2296	-1.2999	0.0523	0.9095	0.2524	1.1225	0.4817	0.0923	0.1922	0.6667	0.0741	0.4692	49.7145	22.4412	-7.3924

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID -1:4 )	A	-1 - 4
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 5:30 )	A	5 - 30
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 31:52 )	A	31 - 52
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 53:59 )	A	53 - 59
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 60:111 )	A	60 - 111
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 112:156 )	A	112 - 156
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 157:164 )	A	157 - 164
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 165:170 )	A	165 - 170
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 174:179 )	A	174 - 179
10	X-RAY DIFFRACTION	10	( CHAIN A AND RESID 180:194 )	A	180 - 194
11	X-RAY DIFFRACTION	11	( CHAIN A AND RESID 195:213 )	A	195 - 213
12	X-RAY DIFFRACTION	12	( CHAIN A AND RESID 214:218 )	A	214 - 218
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 1:28 )	B	1 - 28
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 29:38 )	B	29 - 38
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 39:55 )	B	39 - 55
16	X-RAY DIFFRACTION	16	( CHAIN B AND RESID 56:98 )	B	56 - 98
17	X-RAY DIFFRACTION	17	( CHAIN B AND RESID 99:128 )	B	99 - 128
18	X-RAY DIFFRACTION	18	( CHAIN B AND RESID 129:162 )	B	129 - 162
19	X-RAY DIFFRACTION	19	( CHAIN B AND RESID 163:170 )	B	163 - 170
20	X-RAY DIFFRACTION	20	( CHAIN B AND RESID 173:179 )	B	173 - 179
21	X-RAY DIFFRACTION	21	( CHAIN B AND RESID 180:189 )	B	180 - 189
22	X-RAY DIFFRACTION	22	( CHAIN B AND RESID 190:196 )	B	190 - 196
23	X-RAY DIFFRACTION	23	( CHAIN B AND RESID 197:213 )	B	197 - 213
24	X-RAY DIFFRACTION	24	( CHAIN B AND RESID 214:218 )	B	214 - 218
25	X-RAY DIFFRACTION	25	( CHAIN C AND RESID 1:14 )	C	1 - 14
26	X-RAY DIFFRACTION	26	( CHAIN C AND RESID 15:33 )	C	15 - 33
27	X-RAY DIFFRACTION	27	( CHAIN C AND RESID 34:61 )	C	34 - 61
28	X-RAY DIFFRACTION	28	( CHAIN C AND RESID 62:98 )	C	62 - 98
29	X-RAY DIFFRACTION	29	( CHAIN C AND RESID 99:140 )	C	99 - 140
30	X-RAY DIFFRACTION	30	( CHAIN C AND RESID 141:159 )	C	141 - 159
31	X-RAY DIFFRACTION	31	( CHAIN C AND RESID 160:164 )	C	160 - 164
32	X-RAY DIFFRACTION	32	( CHAIN C AND RESID 165:170 )	C	165 - 170
33	X-RAY DIFFRACTION	33	( CHAIN C AND RESID 174:189 )	C	174 - 189
34	X-RAY DIFFRACTION	34	( CHAIN C AND RESID 190:197 )	C	190 - 197
35	X-RAY DIFFRACTION	35	( CHAIN C AND RESID 198:213 )	C	198 - 213
36	X-RAY DIFFRACTION	36	( CHAIN C AND RESID 214:218 )	C	214 - 218
37	X-RAY DIFFRACTION	37	( CHAIN D AND RESID 1:13 )	D	1 - 13
38	X-RAY DIFFRACTION	38	( CHAIN D AND RESID 14:38 )	D	14 - 38
39	X-RAY DIFFRACTION	39	( CHAIN D AND RESID 39:55 )	D	39 - 55
40	X-RAY DIFFRACTION	40	( CHAIN D AND RESID 56:70 )	D	56 - 70
41	X-RAY DIFFRACTION	41	( CHAIN D AND RESID 71:119 )	D	71 - 119
42	X-RAY DIFFRACTION	42	( CHAIN D AND RESID 120:137 )	D	120 - 137
43	X-RAY DIFFRACTION	43	( CHAIN D AND RESID 138:162 )	D	138 - 162
44	X-RAY DIFFRACTION	44	( CHAIN D AND RESID 163:169 )	D	163 - 169
45	X-RAY DIFFRACTION	45	( CHAIN D AND RESID 174:186 )	D	174 - 186
46	X-RAY DIFFRACTION	46	( CHAIN D AND RESID 187:199 )	D	187 - 199
47	X-RAY DIFFRACTION	47	( CHAIN D AND RESID 200:213 )	D	200 - 213
48	X-RAY DIFFRACTION	48	( CHAIN D AND RESID 214:218 )	D	214 - 218

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