PDB-3vr2: Crystal structure of nucleotide-free A3B3 complex from Enterococc...

ID or keywords:

Entry

Database: PDB / ID: 3vr2

Title

Crystal structure of nucleotide-free A3B3 complex from Enterococcus hirae V-ATPase [eA3B3]

Components

V-type sodium ATPase catalytic subunit A
V-type sodium ATPase subunit B

Keywords

HYDROLASE / V-ATPase / Enterococcus hirae / Rotary motor / P-loop / Na(+)-ATPase / ATP Binding

Function / homology

Function and homology information

Na+-transporting two-sector ATPase / sodium-transporting ATP synthase activity, rotational mechanism / sodium-transporting ATPase activity, rotational mechanism / proton-transporting ATP synthase complex / vacuolar acidification / proton motive force-driven plasma membrane ATP synthesis / sodium ion transport / phagocytic vesicle / proton-transporting ATPase activity, rotational mechanism / proton-transporting ATP synthase activity, rotational mechanism ...
Similarity search - Function

Biological species

Enterococcus hirae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Arai, S. / Saijo, S. / Suzuki, K. / Mizutani, K. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Ohsawa, N. / Terada, T. / Shirouzu, M. / Yokoyama, S. ...

Citation

Journal: Nature / Year: 2013
Title: Rotation mechanism of Enterococcus hirae V(1)-ATPase based on asymmetric crystal structures
Authors: Arai, S. / Saijo, S. / Suzuki, K. / Mizutani, K. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Ohsawa, N. / Terada, T. / Shirouzu, M. / Yokoyama, S. / Iwata, S. / Yamato, I. / Murata, T.

History

Deposition	Apr 3, 2012	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jan 16, 2013	Provider: repository / Type: Initial release
Revision 1.1	Feb 6, 2013	Group: Database references
Revision 1.2	Nov 8, 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_conn / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details
Revision 1.3	Dec 6, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3vr2.cif.gz	1.2 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	3vr2_validation.pdf.gz	486.5 KB	Display	wwPDB validaton report
Full document	3vr2_full_validation.pdf.gz	560.5 KB	Display
Data in XML	3vr2_validation.xml.gz	106.7 KB	Display
Data in CIF	3vr2_validation.cif.gz	145.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vr/3vr2 ftp://data.pdbj.org/pub/pdb/validation_reports/vr/3vr2	HTTPS FTP

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Related structure data

Related structure data	3vr3C 3vr4C 3vr5C 3vr6C 3gqbS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5zea-1 5zea-2 3vr3-d 5ze9-d 3w3a-5 4oo1-d 3vr5-d 0359 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	#219 - Mar 2018 Vacuolar ATPase similarity (13) #131 - Nov 2010 Inteins similarity (12) #72 - Dec 2005 ATP Synthase similarity (9)

Deposited unit

A: V-type sodium ATPase catalytic subunit A

B: V-type sodium ATPase catalytic subunit A

C: V-type sodium ATPase catalytic subunit A

D: V-type sodium ATPase subunit B

E: V-type sodium ATPase subunit B

F: V-type sodium ATPase subunit B

360 kDa, 6 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)	121.800, 121.500, 128.260
Angle α, β, γ (deg.)	90.00, 90.06, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	V-type sodium ATPase catalytic subunit A / Na(+)-translocating ATPase subunit A / V-type sodium pump catalytic subunit A Mass: 67473.273 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus hirae (bacteria) / Gene: ntpA / Production host: Cell free synthesis / References: UniProt: Q08636, EC: 3.6.3.15
#2: Protein	V-type sodium ATPase subunit B / Na(+)-translocating ATPase subunit B / V-type sodium pump subunit B Mass: 52424.312 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus hirae (bacteria) / Gene: ntpB / Production host: Cell free synthesis / References: UniProt: Q08637, EC: 3.6.3.15
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 89 / 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: 2.64 Å³/Da / Density % sol: 53.38 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 24% PEG 3350, 0.1M Tris, 0.2M Ammonium acetate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL41XU / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 1, 2010
Radiation	Monochromator: Rotated-inclined double-crystal monochromator, Si(111) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.8→44.18 Å / Num. all: 91463 / Num. obs: 91463 / % possible obs: 99.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.7 % / B_iso Wilson estimate: 77.186 Å² / R_merge(I) obs: 0.068 / Net I/σ(I): 11.6
Reflection shell	Resolution: 2.8→2.95 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.349 / Mean I/σ(I) obs: 3.5 / Num. unique all: 13339 / % possible all: 99.4

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Processing

Software

Name	Version	Classification
BSS		data collection
MOLREP		phasing
REFMAC	5.5.0109	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3GQB

3gqb

Resolution: 2.8→44.18 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.911 / SU B: 30.555 / SU ML: 0.277 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.365 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24293	4572	5 %	RANDOM
R_work	0.19837	-	-	-
all	0.20061	86877	-	-
obs	0.20061	86877	99.28 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 76.336 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.27 Å²	0 Å²	0.63 Å²
2-	-	1.48 Å²	0 Å²
3-	-	-	-1.74 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→44.18 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23964	0	0	89	24053

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.022	24373
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.333	1.971	32966
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.085	5	3094
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.064	24.522	1108
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.755	15	4285
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.303	15	176
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	3697
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	18436
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.457	1.5	15341
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.922	2	24718
X-RAY DIFFRACTION	r_scbond_it	1.804	3	9032
X-RAY DIFFRACTION	r_scangle_it	3.006	4.5	8248
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.8→2.872 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.369	311	-
R_work	0.287	6411	-
obs	-	6722	99.38 %

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	0.8579	-0.298	-0.4461	0.3502	0.7324	3.2363	0.0249	0.2753	-0.2904	-0.2202	-0.0793	0.0868	0.1181	0.1861	0.0544	0.4741	0.0391	0.0052	0.2078	-0.0843	0.2993	15.284	-35.371	31.354
2	3.4947	-1.2127	-0.3513	2.699	-0.1278	1.1656	-0.1081	-0.2747	-0.7439	-0.1352	0.0174	0.0228	0.7087	0.4251	0.0907	0.7189	0.2238	0.044	0.3696	-0.1207	0.344	23.603	-49.199	11.659
3	1.1582	-0.0015	-0.1717	0.9094	-0.324	2.302	0.1229	0.2304	-0.0423	-0.2407	-0.1491	0.0758	0.0264	0.2804	0.0263	0.4884	0.0908	0.0407	0.459	-0.0929	0.1654	25.926	-25.305	7.174
4	4.6576	-1.9447	-1.7526	4.9361	2.2077	4.2514	0.0819	-0.0234	0.1758	0.0151	0.0373	0.0624	0.0543	0.2548	-0.1192	0.3362	0.022	0.055	0.4101	-0.0177	0.1766	28.684	-20.8	23.401
5	1.0343	0.5611	0.1879	3.2165	-1.6205	4.2573	-0.0583	-0.0081	0.2386	0.0947	0.0282	-0.0249	-0.6451	0.3082	0.0301	0.3936	-0.0192	0.0955	0.5822	-0.0658	0.1071	33.912	-13.726	7.28
6	4.9001	-1.6864	-0.6012	17.7451	-0.4827	2.22	0.3105	0.5148	0.878	-0.0158	-0.7161	-0.6103	-0.3855	0.427	0.4057	0.5433	-0.2789	0.1565	0.7806	0.0955	0.348	43.079	-0.395	-6.465
7	6.0397	5.4766	-0.6116	6.7816	1.3679	5.9658	-0.0073	0.5308	0.168	-0.3814	-0.0793	-0.053	-0.2943	0.7926	0.0866	0.7196	0.0287	0.1382	0.8163	0.1071	0.1751	34.992	-8.629	-12.596
8	6.5873	5.5843	-4.8373	7.594	-3.5972	4.1048	0.0015	0.8607	0.318	-0.7832	0.3384	-0.3922	-0.5438	-0.1033	-0.34	0.9246	-0.0452	0.1689	1.2248	0.1763	0.171	39.54	-2.819	-23.429
9	5.4301	1.6632	3.1038	5.0146	4.2207	7.2309	-0.0878	-0.0869	-0.0457	-0.1379	0.1103	0.095	0.0066	-0.1655	-0.0226	0.351	0.0503	0.0142	0.1287	0.0699	0.2838	6.709	-7.313	68.197
10	1.7529	-0.6329	0.0862	0.7502	-0.0097	1.2416	0.0273	-0.2983	0.0049	0.1317	-0.0234	-0.1537	-0.122	0.2139	-0.0038	0.2978	-0.0454	0.0189	0.1695	0.0409	0.253	-6.263	11.535	69.421
11	1.1013	0.2422	-0.1576	1.4595	-0.2541	1.6663	0.0502	-0.0812	-0.0879	0.0082	-0.0228	0.1277	-0.0594	-0.1143	-0.0273	0.2659	0.0316	0.0183	0.1532	0.0118	0.2559	-13.335	14.45	54.926
12	7.8324	-2.1587	2.0186	7.1801	1.0873	8.2828	0.2695	0.1944	-0.4321	0.0985	0.1839	-0.9034	0.7431	0.6798	-0.4534	0.3018	-0.0417	0.0279	0.1677	-0.0196	0.2828	7.861	5.119	47.685
13	3.7198	3.5367	-0.3925	7.4191	-0.6093	3.2586	0.0431	0.2658	-0.2353	-0.3744	0.0138	-0.3618	-0.1234	0.0984	-0.057	0.3629	0.0226	-0.0114	0.1418	-0.0008	0.1686	-10.178	11.82	44.381
14	1.8234	-1.7891	1.0884	3.8496	-0.7621	2.2865	0.1504	0.2465	0.0064	-0.4514	-0.1409	-0.6005	-0.0678	0.338	-0.0094	0.52	0.0307	0.1113	0.265	-0.0295	0.2252	1.218	22.51	35.097
15	15.2505	7.8835	-5.915	7.858	-4.09	6.319	0.1056	0.7072	-0.4105	-0.8761	0.0093	-0.5154	-0.2765	0.3388	-0.115	0.7839	0.0669	0.0673	0.3032	-0.0157	0.1434	-4.547	32.744	21.593
16	2.7409	-0.233	0.5315	2.7876	-0.8316	4.7943	-0.0818	0.5255	0.4881	-0.538	0.0263	-0.0534	-0.757	0.0561	0.0554	0.6569	0.0146	0.0473	0.1722	0.1022	0.2316	-10.25	44.247	27.229
17	3.1556	-0.3823	-1.9989	7.6329	2.8001	4.4502	-0.0308	-0.0731	-0.2466	0.0011	0.1213	0.205	-0.0272	-0.0907	-0.0905	0.2615	0.0044	-0.0625	0.1497	0.0426	0.2433	-1.655	-20.642	50.764
18	2.8732	-3.1589	3.2003	3.5595	-3.2185	4.9597	0.3026	0.1318	-0.1914	-0.3738	-0.3484	0.3387	0.4405	-0.686	0.0457	0.2599	0.0139	-0.0662	0.5143	-0.1743	0.2969	-11.707	-16.943	31.367
19	1.7833	-0.3046	-0.5698	3.3665	-0.0876	3.7556	0.3306	0.4152	-0.056	-0.7522	-0.323	0.4173	-0.2441	-0.5809	-0.0076	0.4507	0.159	-0.0786	0.3006	-0.1352	0.1566	-4.857	-7.836	16.167
20	1.0021	-1.0121	-0.3197	4.671	0.8631	4.6158	0.1431	0.267	-0.0467	-0.1793	-0.3154	0.1434	-0.2938	-0.0868	0.1724	0.3634	0.0524	0.0025	0.1873	-0.0817	0.2007	-4.127	-6.219	28.384
21	4.6124	-1.127	0.6181	7.3402	2.3529	6.4252	0.0997	-0.0138	-0.1344	-0.4138	0.1771	-0.6924	-0.4184	0.5562	-0.2767	0.4165	0.0769	0.0643	0.1974	-0.0449	0.1392	5.14	-10.116	21.467
22	5.3124	-0.123	0.4519	4.9877	0.8932	4.3073	0.6458	-0.056	0.0355	-1.1332	0.1383	-0.968	-1.4188	0.64	-0.7841	0.9578	-0.0425	0.4036	0.2501	-0.1236	0.2772	6.452	2.25	11.631
23	6.1788	-2.1585	2.6948	0.7916	-1.0091	1.3366	-0.6726	0.2673	1.9775	-0.0403	-0.2227	-0.7734	0.0289	0.3643	0.8953	2.4902	0.0036	0.6206	0.4896	0.0713	0.9098	11.27	19.184	1.635
24	1.761	0.5019	-2.7845	5.8208	-1.829	9.1811	0.7928	0.9002	0.6449	-1.0274	0.0471	-0.1985	-2.3891	-1.0806	-0.8399	1.9718	0.7054	0.2798	0.633	0.3097	0.2861	-1.207	10.91	-1.486
25	11.8402	-4.411	-1.3337	4.746	0.5478	1.0142	0.0711	-0.4334	0.57	-0.0092	0.2026	-0.5937	0.0409	0.2424	-0.2737	0.3464	0.0078	0.0305	0.2454	-0.087	0.3205	30.049	-7.22	76.079
26	6.3709	-0.3345	-0.0422	3.5027	-0.8592	3.6066	0.0439	-1.0038	-0.6811	0.7008	0.1521	-0.611	-0.0899	0.4853	-0.196	0.2918	-0.0112	-0.1187	0.298	-0.0951	0.5252	28.021	16.837	79.443
27	2.1769	1.582	-0.674	3.9463	-2.1254	2.8843	0.1576	0.0431	0.3201	0.1391	0.0365	-0.0888	-0.4372	0.3595	-0.194	0.2616	-0.0436	0.0224	0.1314	-0.1639	0.3795	23.938	30.687	61.199
28	3.3926	-0.3027	1.183	0.1597	-0.5106	1.6582	0.3878	-0.6584	0.0671	0.1982	-0.309	0.0117	-0.5698	1.0224	-0.0788	0.548	-0.6978	-0.0717	1.4245	-0.2748	0.7937	38.604	23.006	68.349
29	2.4967	-1.046	-0.0229	3.2285	0.5347	1.6681	0.1486	0.2435	-0.4719	-0.3892	0.0203	0.0012	0.1133	0.3479	-0.1689	0.2525	0.0511	-0.0966	0.1635	-0.1666	0.5122	23.375	14.485	61.618
30	3.31	1.5723	2.1625	8.3428	-1.843	5.9759	-0.0608	0.9017	0.3812	-1.0052	0.4962	0.2256	-0.2161	0.3734	-0.4354	0.3329	-0.0158	0.1292	0.2832	0.0815	0.301	23.712	34.553	48.311
31	7.712	-1.357	-1.5911	5.5685	-3.3986	3.1812	0.5883	2.2914	0.6843	-0.7181	-1.405	-0.819	-0.1624	0.8454	0.8167	1.188	-0.5781	-0.1037	1.6937	0.6094	0.585	31.306	40.012	33.58
32	9.4317	-4.8965	5.6627	7.6588	-6.3271	12.4137	0.3353	1.4713	1.8311	-0.6236	-0.3962	-0.4606	-1.1786	0.8446	0.0609	0.6617	-0.1298	0.2399	0.3257	0.233	0.64	26.014	46.973	48.071
33	5.8858	2.1828	2.47	1.0565	0.906	2.129	0.0438	0.2578	-0.2794	-0.0157	0.0143	-0.2076	0.4075	0.1152	-0.0582	0.3367	0.1535	0.0583	0.2832	-0.0546	0.3886	38.472	-35.641	44.47
34	6.504	0.0535	2.1486	0.2378	0.0182	3.7634	0.0481	0.8372	-0.3665	-0.2306	0.0687	-0.283	0.5367	1.056	-0.1168	0.3393	0.1668	0.2554	0.6076	-0.1382	0.3934	62.072	-23.987	33.192
35	11.594	4.706	2.6527	5.2778	2.4546	7.3721	-0.6849	2.6655	1.3884	-0.7461	0.9209	-0.4059	0.2495	0.9174	-0.236	0.2099	-0.0239	0.1125	0.9997	0.5627	0.5952	62.448	-9.251	21.763
36	5.3671	-0.6111	0.8868	0.6399	0.1443	3.1551	0.227	1.3219	0.0221	-0.4299	-0.1681	-0.276	0.286	0.6268	-0.0589	0.3588	0.1482	0.1943	0.6309	-0.0578	0.2984	54.02	-21.247	26.501
37	5.843	6.3259	0.1013	8.0446	1.9049	3.5905	0.3151	0.1326	1.1703	0.0234	-0.1057	1.0399	-0.4139	-0.5944	-0.2094	0.2563	0.1078	0.1541	0.2949	0.1251	0.323	42.681	-11.214	39.592
38	0.1372	0.1596	-0.6838	1.2825	0.6143	6.6159	0.0322	0.1435	0.0914	-0.4339	0.2937	-0.2871	-0.8199	0.11	-0.3259	0.2293	0.0025	0.1919	0.5229	0.3089	0.526	55.063	-6.71	31.397
39	10.2532	-1.1058	3.8269	5.4736	4.3504	5.6715	-0.4227	1.0688	2.0637	-0.9941	0.144	-0.5575	-0.9859	0.6803	0.2787	0.4906	-0.5185	-0.0476	1.2964	0.7533	0.8604	62.169	0.834	20.712
40	0.0421	0.4085	0.126	5.516	0.9136	0.6788	-0.0926	0.0852	0.06	-0.4904	-0.047	-0.0563	-0.769	0.2377	0.1396	0.9887	-0.4602	-0.1535	1.2093	0.5972	0.5003	64.865	10.027	12.442
41	7.4603	-1.2711	-2.526	4.7224	3.3305	6.3898	0.1352	-0.1823	0.2056	0.0578	0.0257	-0.2224	0.0368	0.5606	-0.1608	0.24	0.0972	-0.0141	0.2648	0.0044	0.3903	45.915	-20.886	63.956
42	2.1524	0.0464	-0.4192	2.7769	1.1198	2.2819	-0.0231	-0.3138	-0.0608	0.3738	0.0146	-0.2755	0.2034	0.6971	0.0084	0.1444	-0.0045	-0.0169	0.6288	0.0121	0.5206	65.839	-1.436	71.787
43	1.5004	0.5882	-1.865	0.4446	-0.0659	7.2144	-0.3319	0.2484	0.0648	-0.3028	0.1991	-0.0291	0.5948	1.4117	0.1328	0.443	0.1914	0.0078	0.7944	0.256	0.4461	58.7	15.213	46.903
44	2.0216	2.9431	2.9829	6.1046	4.5282	4.6784	-0.3844	0.4895	-0.0992	-0.7578	0.4811	-0.49	-0.433	0.9047	-0.0968	0.1961	0.0217	0.078	0.4798	-0.0263	0.4743	63.239	1.865	53.75
45	4.4473	1.0886	1.103	2.2672	1.1277	3.2466	0.05	0.5843	-0.1378	-0.2753	-0.1704	0.1771	-0.0709	0.3745	0.1205	0.2371	0.1688	-0.0747	0.3009	-0.1189	0.4794	47.427	4.458	56.025
46	4.3038	2.8874	0.4069	3.8186	-2.4583	10.2476	-0.5546	0.3352	0.4025	-1.3506	-0.2504	0.1384	0.1036	0.3195	0.805	0.833	0.2667	-0.0788	0.3976	0.1971	0.446	53.042	21.555	45.822
47	4.96	-1.264	2.227	2.186	-1.4891	4.3967	-0.161	1.2043	0.3805	-0.5303	-0.477	-0.2377	-0.3768	1.1906	0.638	0.3425	-0.0064	0.0442	0.8487	0.5659	0.439	56.731	29.891	35.425
48	2.7176	0.9817	-0.1652	2.744	-0.7288	1.8134	-0.1304	0.21	0.2496	-0.4715	-0.0319	-0.3305	-0.6946	1.3945	0.1624	0.6676	-0.4286	0.2848	1.6202	0.5047	0.494	66.643	38.401	31.91

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	B	1 - 95
2	X-RAY DIFFRACTION	2	B	96 - 190
3	X-RAY DIFFRACTION	3	B	191 - 326
4	X-RAY DIFFRACTION	4	B	327 - 376
5	X-RAY DIFFRACTION	5	B	377 - 444
6	X-RAY DIFFRACTION	6	B	445 - 486
7	X-RAY DIFFRACTION	7	B	487 - 530
8	X-RAY DIFFRACTION	8	B	531 - 586
9	X-RAY DIFFRACTION	9	A	1 - 64
10	X-RAY DIFFRACTION	10	A	65 - 120
11	X-RAY DIFFRACTION	11	A	121 - 326
12	X-RAY DIFFRACTION	12	A	327 - 366
13	X-RAY DIFFRACTION	13	A	367 - 397
14	X-RAY DIFFRACTION	14	A	398 - 442
15	X-RAY DIFFRACTION	15	A	443 - 485
16	X-RAY DIFFRACTION	16	A	486 - 586
17	X-RAY DIFFRACTION	17	E	2 - 71
18	X-RAY DIFFRACTION	18	E	72 - 94
19	X-RAY DIFFRACTION	19	E	95 - 178
20	X-RAY DIFFRACTION	20	E	179 - 271
21	X-RAY DIFFRACTION	21	E	272 - 309
22	X-RAY DIFFRACTION	22	E	310 - 367
23	X-RAY DIFFRACTION	23	E	368 - 408
24	X-RAY DIFFRACTION	24	E	409 - 451
25	X-RAY DIFFRACTION	25	D	5 - 78
26	X-RAY DIFFRACTION	26	D	79 - 116
27	X-RAY DIFFRACTION	27	D	117 - 183
28	X-RAY DIFFRACTION	28	D	184 - 215
29	X-RAY DIFFRACTION	29	D	216 - 322
30	X-RAY DIFFRACTION	30	D	323 - 379
31	X-RAY DIFFRACTION	31	D	380 - 414
32	X-RAY DIFFRACTION	32	D	415 - 452
33	X-RAY DIFFRACTION	33	F	4 - 78
34	X-RAY DIFFRACTION	34	F	79 - 132
35	X-RAY DIFFRACTION	35	F	133 - 176
36	X-RAY DIFFRACTION	36	F	177 - 262
37	X-RAY DIFFRACTION	37	F	263 - 286
38	X-RAY DIFFRACTION	38	F	287 - 330
39	X-RAY DIFFRACTION	39	F	331 - 364
40	X-RAY DIFFRACTION	40	F	365 - 454
41	X-RAY DIFFRACTION	41	C	2 - 69
42	X-RAY DIFFRACTION	42	C	70 - 207
43	X-RAY DIFFRACTION	43	C	208 - 248
44	X-RAY DIFFRACTION	44	C	249 - 318
45	X-RAY DIFFRACTION	45	C	319 - 406
46	X-RAY DIFFRACTION	46	C	407 - 451
47	X-RAY DIFFRACTION	47	C	452 - 529
48	X-RAY DIFFRACTION	48	C	530 - 584

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