PDB-5knd: Crystal structure of the Pi-bound V1 complex

ID or keywords:

Entry

Database: PDB / ID: 5knd

Title

Crystal structure of the Pi-bound V1 complex

Components

(V-type sodium ATPase subunit ...) x 3
V-type sodium ATPase catalytic subunit A

Keywords

HYDROLASE / P-loop / Na(+)-ATPase / ATP Binding

Function / homology

Function and homology information

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

ATPase, V1 complex, subunit F / Rossmann fold - #12240 / ATPase, V1 complex, subunit F, bacterial/archaeal / Bovine Mitochondrial F1-ATPase, ATP Synthase Beta Chain; Chain D, domain3 / Bovine Mitochondrial F1-atpase; Atp Synthase Beta Chain; Chain D, domain 3 / ATPase, V1 complex, subunit D / ATPase, V1 complex, subunit F / ATPase, V1 complex, subunit F superfamily / ATP synthase subunit D / ATP synthase (F/14-kDa) subunit ...
Similarity search - Domain/homology

Biological species

Enterococcus hirae ATCC 9790 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.888 Å

Authors

Suzuki, K. / Mizutani, K. / Maruyama, S. / Shimono, K. / Imai, F.L. / Muneyuki, E. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Shirouzu, M. / Yokoyama, S. ...

Citation

Journal: Nat Commun / Year: 2016
Title: Crystal structures of the ATP-binding and ADP-release dwells of the V1 rotary motor
Authors: Suzuki, K. / Mizutani, K. / Maruyama, S. / Shimono, K. / Imai, F.L. / Muneyuki, E. / Kakinuma, Y. / Ishizuka-Katsura, Y. / Shirouzu, M. / Yokoyama, S. / Yamato, I. / Murata, T.

History

Deposition	Jun 28, 2016	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Nov 2, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 16, 2016	Group: Database references
Revision 1.2	Feb 19, 2020	Group: Data collection / Derived calculations / Category: diffrn_source / pdbx_struct_oper_list Item: _diffrn_source.pdbx_synchrotron_site / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	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 / pdbx_struct_conn_angle / struct_conn 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_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.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.value / _struct_conn.pdbx_dist_value / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5knd.cif.gz	1.3 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	5knd_validation.pdf.gz	764.7 KB	Display	wwPDB validaton report
Full document	5knd_full_validation.pdf.gz	811.6 KB	Display
Data in XML	5knd_validation.xml.gz	112.6 KB	Display
Data in CIF	5knd_validation.cif.gz	151 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kn/5knd ftp://data.pdbj.org/pub/pdb/validation_reports/kn/5knd	HTTPS FTP

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Related structure data

Related structure data	5knbC 5kncC 3vr6S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3vr6-d 3vr5-d 3vr4-d 5knc-d 3w3a-2 3a5c-1 3w3a-1 3a5d-2 3fks-1 3oeh-1 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 (19) #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

G: V-type sodium ATPase subunit D

H: V-type sodium ATPase subunit NtpG (F)

hetero molecules

393 kDa, 8 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)	128.220, 128.352, 228.033
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 3 molecules ABC

#1: Protein	V-type sodium ATPase catalytic subunit A / Na(+)-translocating ATPase subunit A / V-type sodium pump catalytic subunit A Mass: 66347.797 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus hirae ATCC 9790 (bacteria) Strain: ATCC 9790 / Gene: ntpA / Production host: Escherichia coli (E. coli) / References: UniProt: Q08636, EC: 3.6.3.15

#1: Protein

V-type sodium ATPase catalytic subunit A / Na(+)-translocating ATPase subunit A / V-type sodium pump catalytic subunit A

Mass: 66347.797 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Enterococcus hirae ATCC 9790 (bacteria)
Strain: ATCC 9790 / Gene: ntpA / Production host:

Escherichia coli (E. coli) / References: UniProt: Q08636, EC: 3.6.3.15

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V-type sodium ATPase subunit ... , 3 types, 5 molecules DEFGH

#2: Protein	V-type sodium ATPase subunit B / Na(+)-translocating ATPase subunit B / V-type sodium pump subunit B Mass: 51720.898 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus hirae ATCC 9790 (bacteria) Strain: ATCC 9790 / Gene: ntpB / Production host: Escherichia coli (E. coli) / References: UniProt: Q08637
#3: Protein	V-type sodium ATPase subunit D / Na(+)-translocating ATPase subunit D / V-type sodium pump subunit D Mass: 25119.043 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus hirae ATCC 9790 (bacteria) Strain: ATCC 9790 / Gene: ntpD / Production host: Escherichia coli (E. coli) / References: UniProt: P43435
#4: Protein	V-type sodium ATPase subunit NtpG (F) / V-type sodium ATPase subunit G / Na(+)-translocating ATPase subunit G / V-type sodium pump subunit G Mass: 12689.339 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus hirae ATCC 9790 (bacteria) Strain: ATCC 9790 / Gene: ntpG / Production host: Escherichia coli (E. coli) / References: UniProt: P43455

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Non-polymers , 5 types, 70 molecules

#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#8: Chemical	ChemComp-B3P / 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL Mass: 282.334 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₁H₂₆N₂O₆ / Comment: pH buffer*YM
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 64 / 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: 2.39 Å³/Da / Density % sol: 48.61 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion, sitting drop / Details: PEG3350, sodium fluoride, Bis-tris propane

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

Photon Factory

/ Beamline: BL-1A / Wavelength: 1.1 Å

Detector

Type: ADSC QUANTUM 270 / Detector: CCD / Date: Oct 26, 2011

Radiation

Monochromator: Cryo-cooled channel-cut Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.1 Å / Relative weight: 1

Reflection

Resolution: 2.888→50 Å / Num. obs: 84568 / % possible obs: 99.9 % / Redundancy: 6.6 % / B_iso Wilson estimate: 63.53 Å² / R_merge(I) obs: 0.157 / Net I/av σ(I): 12.456 / Net I/σ(I): 8.7

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Diffraction-ID	% possible all
2.89-2.99	5.3	0.824	1	100
2.99-3.11	5.9	0.657	1	100
3.11-3.25	6.3	0.526	1	100
3.25-3.43	6.5	0.388	1	100
3.43-3.64	6.6	0.284	1	100
3.64-3.92	6.7	0.216	1	100
3.92-4.32	6.9	0.155	1	100
4.32-4.94	7	0.111	1	100
4.94-6.22	7.2	0.112	1	100
6.22-50	6.9	0.079	1	99.4

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Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: 1.9_1692)	refinement
SCALEPACK		data scaling
MOLREP	10.2.31	phasing
PDB_EXTRACT	3.15	data extraction
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3VR6

3vr6

Resolution: 2.888→49.036 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 26.74

	R_factor	Num. reflection	% reflection
R_free	0.251	4215	4.99 %
R_work	0.2065	-	-
obs	0.2088	84438	99.31 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.888→49.036 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26298	0	43	64	26405

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	26785
X-RAY DIFFRACTION	f_angle_d	0.753	36260
X-RAY DIFFRACTION	f_dihedral_angle_d	13.947	10051
X-RAY DIFFRACTION	f_chiral_restr	0.028	4127
X-RAY DIFFRACTION	f_plane_restr	0.003	4744

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 (%)
2.8881-2.9209	0.3803	125	0.3255	2207	X-RAY DIFFRACTION	83
2.9209-2.9553	0.3859	147	0.3181	2614	X-RAY DIFFRACTION	100
2.9553-2.9913	0.3998	148	0.3108	2653	X-RAY DIFFRACTION	100
2.9913-3.0292	0.3083	141	0.2881	2670	X-RAY DIFFRACTION	100
3.0292-3.069	0.3175	111	0.2784	2683	X-RAY DIFFRACTION	100
3.069-3.111	0.2965	128	0.2654	2664	X-RAY DIFFRACTION	100
3.111-3.1555	0.3272	145	0.2744	2651	X-RAY DIFFRACTION	100
3.1555-3.2026	0.3495	128	0.2684	2696	X-RAY DIFFRACTION	100
3.2026-3.2526	0.349	142	0.2718	2638	X-RAY DIFFRACTION	100
3.2526-3.3059	0.3093	113	0.2668	2750	X-RAY DIFFRACTION	100
3.3059-3.3629	0.3508	137	0.2681	2636	X-RAY DIFFRACTION	100
3.3629-3.4241	0.3082	150	0.2527	2656	X-RAY DIFFRACTION	100
3.4241-3.4899	0.3013	150	0.242	2692	X-RAY DIFFRACTION	100
3.4899-3.5611	0.2846	128	0.2208	2665	X-RAY DIFFRACTION	100
3.5611-3.6385	0.2542	137	0.2196	2675	X-RAY DIFFRACTION	100
3.6385-3.7231	0.2697	153	0.2064	2640	X-RAY DIFFRACTION	100
3.7231-3.8162	0.2471	148	0.1989	2679	X-RAY DIFFRACTION	100
3.8162-3.9193	0.2443	132	0.1997	2675	X-RAY DIFFRACTION	100
3.9193-4.0346	0.2224	140	0.1921	2711	X-RAY DIFFRACTION	100
4.0346-4.1648	0.2372	147	0.1879	2677	X-RAY DIFFRACTION	100
4.1648-4.3135	0.2051	142	0.176	2675	X-RAY DIFFRACTION	100
4.3135-4.4861	0.2057	131	0.1622	2706	X-RAY DIFFRACTION	100
4.4861-4.6902	0.1903	140	0.1604	2697	X-RAY DIFFRACTION	100
4.6902-4.9372	0.2224	152	0.1661	2727	X-RAY DIFFRACTION	100
4.9372-5.2462	0.2473	135	0.1893	2674	X-RAY DIFFRACTION	100
5.2462-5.6507	0.2447	154	0.1925	2720	X-RAY DIFFRACTION	100
5.6507-6.2184	0.2778	158	0.2059	2734	X-RAY DIFFRACTION	100
6.2184-7.1159	0.2365	139	0.196	2758	X-RAY DIFFRACTION	100
7.1159-8.9563	0.1857	153	0.1738	2763	X-RAY DIFFRACTION	100
8.9563-49.0429	0.2066	161	0.1812	2837	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	3.7158	1.6606	1.752	2.2455	-0.2618	3.1499	0.0315	0.4658	-0.306	-0.0529	0.0031	-0.02	0.2361	0.3701	-0.0017	0.3791	0.1396	-0.0168	0.5012	-0.0142	0.6143	58.384	-13.0047	0.9377
2	3.2582	-0.1271	-0.7244	1.4437	0.1783	1.4106	-0.0262	0.3978	-0.4503	-0.3621	-0.006	-0.0235	0.5022	0.0149	0.0239	0.6486	0.0477	-0.1387	0.4077	-0.0611	0.5333	35.0949	-31.5028	0.034
3	4.9382	0.5772	0.9928	3.4435	1.1615	2.8713	-0.0273	-0.3051	0.2011	0.0834	0.0437	-0.126	0.3256	0.0609	-0.0536	0.4212	0.0609	-0.0864	0.3183	0.0499	0.531	31.644	-16.2071	8.7623
4	3.0445	0.6391	-1.4277	2.1436	-0.6613	2.649	0.0397	-0.4284	0.0547	0.1294	0.0908	0.3179	0.5234	-0.6185	-0.2039	0.5306	-0.1353	-0.1189	0.7155	0.0091	0.5268	4.1721	-30.98	24.2434
5	2.9183	-1.9109	0.1159	2.2167	0.5259	0.3418	0.0119	0.2556	0.1981	-0.1031	0.0964	-0.0131	-0.0847	0.0389	-0.1086	0.4278	0.0163	0.0062	0.4609	0.1196	0.345	43.2156	30.6188	-2.8813
6	0.9463	0.0963	1.0899	3.5574	1.1085	1.8565	-0.2991	0.3132	0.4199	-0.6585	0.3422	-0.0241	-0.7689	0.0699	-0.0381	0.6428	0.014	0.162	0.528	0.2132	0.6263	30.6159	52.8456	1.0725
7	1.844	-0.2897	-0.3507	1.1481	0.0491	2.0753	0.0847	0.0896	0.2803	-0.0354	0.0574	0.1013	-0.2169	-0.1484	-0.1434	0.3452	-0.0061	0.054	0.3119	0.0489	0.3791	26.6024	35.1969	15.8022
8	4.893	0.5072	-1.6619	2.0471	0.2729	3.0019	0.0511	-0.166	0.227	0.3713	-0.0892	0.556	-0.153	-0.6379	0.055	0.4338	0.0741	0.0458	0.4821	0.0201	0.3895	8.4035	29.6639	37.2286
9	1.1551	-0.0737	1.0003	2.1751	-1.6943	4.0539	-0.0365	-0.0002	-0.0256	0.1173	-0.2294	-0.6179	-0.0499	0.1778	0.2645	0.2621	-0.028	-0.0177	0.4072	0.0631	0.4545	77.4809	14.3792	30.0915
10	2.2492	-2.4628	1.2611	6.4079	-1.5036	1.4415	-0.0067	0.0771	0.3872	0.4583	-0.2422	-1.4568	-0.0464	0.5047	0.2325	0.4408	-0.0686	-0.0857	0.6839	0.0756	0.6645	88.322	6.4266	52.3451
11	1.5857	-0.0022	-1.1729	2.0862	-0.7396	1.0175	-0.0478	-0.4302	-0.0301	0.377	0.0948	-0.1654	-0.1107	0.3213	-0.0361	0.3526	-0.0152	-0.0889	0.4667	-0.0067	0.3369	64.6115	5.2301	53.4833
12	1.4433	0.1033	-1.0192	1.6528	-0.4896	1.2529	-0.1383	-0.0409	-0.0579	-0.0744	0.1588	0.099	0.1204	-0.1716	-0.0212	0.4199	0.0048	-0.1135	0.4086	-0.0259	0.3821	54.0178	-2.6662	48.1481
13	3.9441	1.4511	-2.2166	2.7274	-0.6524	3.6537	0.2575	-0.7903	0.0741	0.7699	-0.0156	0.2268	0.1404	-0.0761	-0.2405	0.7412	0.0626	-0.0165	0.6816	0.0788	0.429	37.5656	-3.3157	71.8747
14	2.1218	1.053	1.4416	4.5912	1.5288	4.8578	-0.128	0.1957	-0.0993	0.2718	-0.2888	0.176	0.2123	0.4546	0.4742	0.5566	0.0825	0.0588	0.5553	0.0276	0.64	76.1214	-7.7507	17.7853
15	0.7898	0.2956	-1.1286	0.5797	0.5673	3.4214	-0.0608	-0.0469	-0.4615	-0.214	-0.06	-0.1087	0.2992	0.3872	0.111	0.6115	0.1131	-0.1032	0.3537	0.0573	0.6203	57.9269	-31.679	30.7369
16	5.6086	1.2646	-1.0151	2.3839	-0.1216	2.2504	0.1768	-0.2503	-0.5794	0.2839	0.0282	-0.4785	0.6409	0.3593	-0.1495	0.5478	0.0842	-0.1649	0.4477	0.0451	0.501	58.1942	-25.5668	41.7957
17	1.3469	0.1548	-1.213	0.3784	-0.3096	2.1867	0.0002	0.232	-0.0518	-0.1012	0.1033	0.2436	0.1718	-0.3107	-0.1084	0.4825	-0.01	-0.1997	0.4134	0.0345	0.6034	46.3079	-22.1769	33.0964
18	4.0035	-0.8964	-1.1537	4.686	-0.1559	2.3331	-0.0263	-0.3768	-1.0547	0.2726	-0.0641	0.7033	0.5134	-0.1685	0.1038	0.6138	-0.0523	-0.0753	0.478	0.1413	0.7028	29.3343	-31.4881	51.997
19	2.3858	-2.5412	1.014	4.8405	-0.6696	0.5154	-0.0919	0.3396	-0.1904	-0.1667	0.2063	-0.026	0.0503	0.3178	-0.0738	0.4847	0.0426	0.0236	0.6427	0.0028	0.4927	44.6297	2.794	-10.5367
20	2.8238	-0.2146	-0.9488	2.834	-0.6236	2.8396	-0.005	0.513	-0.2642	-0.5889	0.0446	0.2751	0.2677	-0.3418	-0.0394	0.4233	-0.0248	-0.0783	0.4101	0.0201	0.3695	12.0942	5.1485	-2.8814
21	3.8529	-0.2678	0.6755	2.0416	-0.8218	2.5751	0.0518	0.0628	-0.3854	-0.17	0.0468	-0.2609	0.2172	0.01	-0.0952	0.3108	0.0496	-0.0419	0.2886	-0.0263	0.3561	20.8225	4.1151	-2.5172
22	3.4318	2.2942	-0.9617	2.5532	0.8421	4.0425	-0.0989	-0.1819	-0.165	-0.0381	-0.0049	-0.4322	-0.3088	-0.0753	0.1188	0.246	0.0203	-0.0035	0.2187	0.0157	0.4006	23.733	12.2648	5.0199
23	4.35	-1.0696	-0.8555	1.8691	0.3104	0.7601	-0.043	-0.4848	-0.1401	0.3891	0.1951	0.2397	0.0338	-0.21	-0.1679	0.4241	0.0111	-0.0018	0.4226	0.0805	0.3336	6.3494	9.3756	17.6534
24	3.1633	-0.3554	0.241	3.2853	-0.817	0.8141	-0.1	-0.5706	-0.6202	0.825	0.3778	0.7677	-0.0935	-0.6143	-0.2296	0.5613	0.1052	0.1204	0.7659	0.2377	0.7151	-8.9864	8.5851	20.9883
25	4.596	-1.3594	1.7071	1.7193	-0.1531	3.0765	0.1165	0.0448	0.7634	-0.2559	-0.2786	-0.164	-0.2043	0.282	0.1463	0.5426	-0.0585	0.0753	0.4073	0.0663	0.4855	64.3205	33.8687	12.9818
26	2.888	1.0026	1.5136	2.6498	-1.9832	4.2542	0.1448	-0.0963	0.1871	0.1479	-0.0836	0.1676	-0.1781	0.3958	-0.039	0.3611	-0.0288	0.1171	0.4637	0.045	0.4492	61.8658	32.8497	15.3451
27	8.5987	-0.1832	0.6636	1.6768	0.3634	3.0269	0.0626	0.2674	1.0979	0.4595	-0.0282	-0.4035	-0.6714	0.2028	-0.0481	0.6378	0.0172	-0.1116	0.3839	-0.0308	0.6062	56.7845	47.3511	33.9395
28	1.9096	0.5388	-0.5453	0.6395	0.0781	0.9208	0.1339	-0.4179	-0.0279	0.236	0.0001	-0.1378	-0.1256	0.2655	-0.0831	0.5548	-0.0134	-0.055	0.5361	-0.0535	0.3523	54.7978	29.489	50.6491
29	2.5366	-0.7361	-1.0632	1.6935	-1.493	2.6179	-0.1183	-0.3915	0.5366	0.6466	0.0869	-0.0117	-0.8038	0.0101	0.0192	0.5754	0.0336	-0.0582	0.3925	-0.0879	0.3631	42.9781	38.8829	42.2905
30	1.1425	0.5718	-0.1861	2.4158	1.465	1.4388	0.2703	-0.1075	0.1141	0.405	0.045	-0.1606	0.041	0.1676	-0.3085	0.4661	-0.0176	-0.009	0.3799	-0.0337	0.3168	53.5403	32.4193	35.3257
31	2.3182	-0.2114	0.7042	2.8519	2.2123	7.6025	-0.0061	0.1968	0.0021	0.4404	0.0127	-0.0489	0.2659	0.3138	-0.0157	0.3649	0.0687	-0.0531	0.3306	0.0357	0.396	56.4083	22.8623	36.7192
32	2.6876	-0.112	-0.8662	1.7713	1.1186	2.704	0.0885	-0.459	-0.0259	0.3743	-0.0789	-0.0868	0.2271	-0.3554	-0.0252	0.4986	0.0123	-0.0085	0.4033	0.008	0.3021	42.1906	22.5563	48.2285
33	2.2893	-0.3877	-0.0938	1.8478	-0.3444	4.5406	0.0895	-0.5081	-0.1914	0.4951	-0.0114	0.284	0.0003	-0.6159	-0.0617	0.6569	0.004	0.1114	0.6706	0.0385	0.4148	31.0317	19.0152	63.5289
34	6.8323	0.4697	-4.3576	2.2285	-0.648	4.1944	-0.2112	0.0351	-0.2002	0.3281	0.0605	0.3576	0.4291	-0.1797	0.1648	0.5917	0.0157	-0.102	0.4221	-0.0012	0.368	0.7918	-3.4538	56.6651
35	7.1835	-0.1973	-0.5435	2.3031	-2.4284	2.6024	-0.2315	-1.8594	-0.3039	-0.0037	-0.0867	-0.1852	0.3975	0.8767	0.3302	0.8237	-0.1258	0.0505	0.8785	0.0795	0.7465	-2.2878	-6.5849	75.8489
36	4.3591	-0.6934	0.2874	3.2478	0.5208	2.4369	0.1485	0.1824	0.4202	0.6316	-0.3335	0.2702	-0.1522	-0.2483	0.168	0.4849	-0.0544	0.0162	0.4914	-0.0238	0.5315	-4.0406	-2.6595	64.3763
37	7.4826	2.0532	-7.0228	0.6353	-1.58	8.486	0.4163	1.0546	0.711	-0.2098	0.3572	0.5338	-0.4606	-1.2191	-0.7554	0.4592	-0.0088	-0.0609	0.6223	0.1381	0.6691	36.7803	4.0156	26.309
38	1.5479	0.8073	-1.1733	0.5796	-0.4977	0.9702	0.0466	-0.3775	0.2955	0.3001	-0.1215	-0.2956	0.7885	0.9544	0.0575	1.4224	-0.3883	0.1875	1.5308	-0.485	0.9037	-3.6658	1.881	80.2532
39	2.2479	-1.2284	1.1801	4.0818	-0.1702	1.6765	-0.3158	0.0678	1.6903	0.0068	-0.1668	0.3683	-1.2222	0.1141	0.4598	1.8531	-0.1323	0.8544	0.8774	-0.0161	1.8248	-18.5155	9.7743	77.573
40	0.8019	-0.2187	0.0049	0.1914	0.7095	3.844	0.1703	-0.0766	0.6117	1.0601	-0.3784	0.21	-0.9686	-0.1568	0.1826	1.8716	-0.414	0.5152	1.0232	-0.2269	1.0224	-12.4272	6.9044	81.1751
41	4.8475	2.8635	-1.0982	4.1989	2.9471	5.4066	0.3305	-0.7327	1.4259	0.6932	0.5194	-0.8069	-1.4776	1.136	-0.8477	1.9796	-0.3859	0.0716	1.3615	-0.5693	1.3178	-2.3252	13.4407	75.8371
42	4.144	-1.4654	0.3701	8.9252	-5.1649	5.2303	0.5255	0.0773	1.8346	-0.6071	-0.0163	-0.1506	-1.1301	0.3026	-0.4657	1.7579	-0.2303	0.4489	0.7769	-0.1104	1.1011	-7.8282	9.1409	69.6872
43	4.565	-1.3081	-0.4989	3.2236	2.7121	3.2376	0.1888	-0.1847	0.4461	0.031	-0.129	-0.0812	-0.5927	0.2211	-0.0682	1.6134	-0.5287	0.5506	1.1342	-0.2381	0.9291	2.4257	5.4112	67.3544
44	7.2113	-7.7745	-0.022	2.0104	-0.4898	8.6971	0.3002	0.1236	1.1475	0.7689	0.315	0.5143	-0.8674	-1.0013	-0.6199	1.4107	-0.0963	0.3574	0.6334	0.0846	0.9586	-15.7772	5.8188	67.8283
45	4.994	-1.9335	1.2122	7.3044	1.4946	2.1058	0.6003	0.5294	0.3665	0.2868	0.0222	0.9806	-2.2812	-1.3468	-0.626	1.0105	0.2806	0.2105	1.0083	0.3289	0.864	-7.9327	2.1908	54.8811
46	4.3765	1.2635	-2.6979	0.5163	-0.984	1.9417	-0.1668	-0.1018	0.0898	-0.19	0.5359	0.3588	0.2653	-1.3023	-0.3606	1.0892	-0.1619	-0.1669	1.3823	0.2108	1.1055	-8.039	-4.7029	47.7056

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 62 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 63 through 320 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 321 through 408 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 409 through 586 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid -5 through 90 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 91 through 185 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 186 through 380 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 381 through 586 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 1 through 90 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 91 through 192 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 193 through 320 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 321 through 477 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 478 through 586 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 4 through 77 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 78 through 147 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 148 through 217 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 218 through 388 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 389 through 455 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 4 through 77 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 78 through 201 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 202 through 263 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 264 through 305 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 306 through 386 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 387 through 455 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 1 through 38 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 39 through 77 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 78 through 106 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 107 through 147 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 148 through 217 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 218 through 263 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 264 through 296 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 297 through 364 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 365 through 455 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 6 through 77 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 78 through 126 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 127 through 172 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 173 through 206 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 2 through 8 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 9 through 14 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 15 through 29 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 30 through 44 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 45 through 62 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 63 through 71 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 72 through 84 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 85 through 97 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 98 through 103 )

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