PDB-3vr3: Crystal structure of AMP-PNP bound A3B3 complex from Enterococcus...

ID or keywords:

Entry

Database: PDB / ID: 3vr3

Title

Crystal structure of AMP-PNP bound A3B3 complex from Enterococcus hirae V-ATPase [bA3B3]

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 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

Biological species

Enterococcus hirae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.4 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 / pdbx_struct_conn_angle / struct_conn / 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 / _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_label_asym_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
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
Revision 1.4	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3vr3.cif.gz	1.2 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	3vr3_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	3vr3_full_validation.pdf.gz	1.1 MB	Display
Data in XML	3vr3_validation.xml.gz	106.6 KB	Display
Data in CIF	3vr3_validation.cif.gz	144.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vr/3vr3 ftp://data.pdbj.org/pub/pdb/validation_reports/vr/3vr3	HTTPS FTP

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Related structure data

Related structure data	3vr2C 3vr4SC 3vr5C 3vr6C C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3w3a-5 3w3a-3 5zea-2 5ze9-d 3vr2-d 4oo1-d 5zea-1 3a5c-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 (13) #131 - Nov 2010 Inteins similarity (12) #72 - Dec 2005 ATP Synthase similarity (9) #108 - Dec 2008 Hsp90 similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #182 - Feb 2015 Insulin receptor similarity (1) #214 - Oct 2017 Chimeric Antigen Receptors similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #50 - Feb 2004 Glycolytic Enzymes similarity (1) #60 - Dec 2004 Ubiquitin similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #80 - Aug 2006 AAA+ Proteases similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1)

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)
#108 - Dec 2008
Hsp90
similarity (1)
#168 - Dec 2013
DNA Helicase
similarity (1)
#182 - Feb 2015
Insulin receptor
similarity (1)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#43 - Jul 2003
Src Tyrosine Kinase
similarity (1)
#50 - Feb 2004
Glycolytic Enzymes
similarity (1)
#60 - Dec 2004
Ubiquitin
similarity (1)
#73 - Jan 2006
Topoisomerase
similarity (1)
#80 - Aug 2006
AAA+ Proteases
similarity (1)
#95 - Nov 2007
Multidrug Resistance Transporters
similarity (1)

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

hetero molecules

361 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)	122.110, 124.130, 245.330
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#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: Chemical	ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER Mass: 506.196 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₁₇N₆O₁₂P₃ / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 71 / 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: 2.58 Å³/Da / Density % sol: 52.41 %
Crystal grow	Temperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 26% PEG 3350, 0.1M HEPES, 0.2M Sodium chloride, pH 7.5, 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: 3.4→70.99 Å / Num. all: 52024 / Num. obs: 52024 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.2 % / B_iso Wilson estimate: 73.428 Å² / R_merge(I) obs: 0.138 / Net I/σ(I): 10.6
Reflection shell	Resolution: 3.4→3.58 Å / Redundancy: 7.4 % / R_merge(I) obs: 0.407 / Mean I/σ(I) obs: 4.6 / Num. unique all: 7506 / % possible all: 100

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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: 3VR4

3vr4

Resolution: 3.4→70.99 Å / Cor.coef. F_o:F_c: 0.928 / Cor.coef. F_o:F_c free: 0.9 / SU B: 65.52 / SU ML: 0.47 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.582 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23914	2651	5.1 %	RANDOM
R_work	0.19787	-	-	-
all	0.19997	49208	-	-
obs	0.19997	49208	99.6 %	-

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: 92.677 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.89 Å²	0 Å²	0 Å²
2-	-	-2.48 Å²	0 Å²
3-	-	-	5.37 Å²

Refinement step

Cycle: LAST / Resolution: 3.4→70.99 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	24131	0	64	71	24266

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	24608
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.032	1.976	33301
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.176	5	3098
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.838	24.558	1121
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.148	15	4367
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.722	15	177
X-RAY DIFFRACTION	r_chiral_restr	0.067	0.2	3747
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	18531
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	0.205	1.5	15386
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.398	2	24840
X-RAY DIFFRACTION	r_scbond_it	0.608	3	9222
X-RAY DIFFRACTION	r_scangle_it	1.046	4.5	8461
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 3.4→3.488 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.289	207	-
R_work	0.273	3585	-
obs	-	3792	99.87 %

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	4.3659	-3.7172	-4.3597	8.6841	8.6873	8.8405	-0.8159	-1.1889	-0.6566	0.7769	0.2	0.5462	0.8613	0.4906	0.6159	0.5223	-0.0476	0.1137	0.6561	0.0471	0.4796	-58.81	-12.662	4.069
2	4.2267	-1.9832	0.4568	1.88	0.2217	0.3026	-0.1302	-0.3692	-0.3041	0.3684	0.12	0.3199	0.2232	-0.1429	0.0102	0.365	-0.1549	0.116	0.1824	0.0719	0.2412	-52.73	-22.715	0.443
3	3.1417	-0.8632	2.1224	0.4931	-0.6024	2.2402	0.0815	-0.6557	-0.6253	0.3023	0.0146	0.0564	0.5235	-0.4257	-0.0961	0.8124	-0.0869	0.0501	0.4343	0.2597	0.6999	-40.842	-39.376	7.609
4	1.9715	-0.5999	0.8865	2.5284	-1.1862	2.7088	-0.0527	-0.4711	-0.4147	0.5643	-0.0092	-0.0123	0.4247	-0.1509	0.0619	0.4207	-0.0055	-0.0371	0.1404	0.0732	0.2301	-30.141	-30.531	3.674
5	2.0745	-0.6031	3.3018	1.2369	-0.8634	6.1895	0.4238	0.1943	-0.6172	-0.3277	-0.0565	0.3577	0.9198	0.5309	-0.3673	0.4322	0.0185	0.0722	0.1707	0.0272	0.6288	-37.249	-34.462	-10.535
6	5.321	-3.3969	2.9472	8.354	-2.8537	3.9993	-0.2472	-0.136	-0.2207	0.5492	0.2059	0.5402	-0.1239	-0.2349	0.0413	0.1967	-0.0089	0.0154	0.0307	0.0089	0.0662	-36.748	-17.108	-5.607
7	3.6638	-0.332	-0.3813	1.6706	0.9529	1.8005	0.0552	0.7198	-0.146	0.1163	-0.161	-0.305	0.1627	0.362	0.1059	0.2891	0.0282	-0.0423	0.3405	0.0979	0.1312	-20.848	-22.143	-12.299
8	5.4454	0.5417	0.3553	4.4301	1.4015	3.0915	-0.0065	0.9122	0.0663	-0.4842	-0.1177	-0.4747	-0.1377	0.5429	0.1242	0.4784	0.1786	-0.0287	0.7547	-0.0857	0.2395	-9.945	-27.784	-28.263
9	5.0622	0.3058	-0.7099	2.7924	-1.7048	5.2826	0.2063	0.5035	-0.4754	-0.5162	-0.3828	-0.276	0.4603	1.0505	0.1764	0.7989	0.2632	0.0521	0.9963	-0.1557	0.711	-1.978	-38.163	-31.594
10	3.6849	3.3191	3.7703	12.2627	2.7387	4.9915	0.4397	-0.048	0.49	0.4062	-0.3341	0.674	-0.1348	-0.2014	-0.1056	0.4516	0.1177	0.1722	0.1987	-0.0686	0.8804	-58.892	31.494	-14.271
11	19.8767	-3.3279	-2.9626	3.8515	2.8998	2.2208	0.5336	-0.6041	-0.1864	0.1515	-0.1683	-0.261	0.0929	-0.0682	-0.3653	0.3222	-0.0097	0.0149	0.1617	-0.0144	0.8979	-54.753	33.034	-12.26
12	0.7647	0.4712	-3.0274	1.5669	-3.5816	14.5987	0.3909	0.5194	0.1363	-0.3969	0.1893	0.4084	-0.972	-1.5095	-0.5802	0.7691	0.0149	-0.349	0.8414	0.6386	1.3407	-54.051	42.688	-34.529
13	3.5607	0.9729	-0.0406	2.0706	0.0309	2.9379	-0.186	0.5959	0.9976	-0.4542	-0.0313	0.4971	-0.3868	0.3894	0.2172	0.6171	0.0462	-0.332	0.8212	0.531	0.8135	-51.475	35.398	-45.905
14	5.5442	-0.577	2.0696	0.1363	-0.0618	5.0948	-0.3269	0.6599	1.0328	-0.2001	-0.0825	-0.1047	-1.0018	-0.0038	0.4094	0.81	-0.1278	-0.2028	0.9218	0.6246	0.7594	-38.809	35.806	-46.252
15	0.7519	-0.9309	-0.2207	2.1431	-0.2773	5.1823	0.0367	0.445	0.4612	-0.2971	-0.1996	-0.0081	-0.2619	0.044	0.1629	0.2448	-0.109	-0.1705	0.5494	0.4429	0.723	-46.412	28.183	-38.596
16	2.1883	-2.1703	-0.9077	5.0877	-1.3026	2.0856	0.0042	0.3515	0.0012	-0.4971	0.0354	0.089	0.1989	-0.2861	-0.0396	0.7077	-0.1721	-0.0423	1.2351	0.4761	0.4715	-36.204	24.095	-55.846
17	2.6073	1.0214	-1.5045	1.9325	1.4224	3.5621	-0.4176	0.6417	-0.2983	-0.6459	0.6496	-0.4283	-0.2281	0.3268	-0.232	1.0041	-0.1684	-0.1045	1.7126	0.4239	0.7467	-25.57	22.264	-63.948
18	6.2743	-3.8869	-9.8677	2.4454	6.0187	15.8348	0.5075	0.8364	-0.2706	-0.3191	-0.9423	0.028	-1.3528	-0.4753	0.4348	1.5449	-0.6175	-0.5333	2.5351	0.7053	1.4839	-31.838	21.569	-77.288
19	8.9962	9.0981	-7.226	27.014	-6.9385	5.8318	-0.0438	1.5711	-0.2481	-0.9556	-0.0467	1.0823	-0.0304	-1.323	0.0905	0.2958	0.0584	-0.1117	0.5338	-0.0201	0.7319	-75.189	13.812	-23.109
20	5.6101	1.2339	0.549	7.2619	-1.3103	8.1953	-0.086	0.8691	0.4581	0.0062	0.2102	0.1485	0.0726	-0.8736	-0.1242	0.0766	-0.006	-0.1627	0.2846	0.0135	0.6685	-70.973	16.123	-26.686
21	1.7883	-0.6006	3.056	0.3541	-1.1531	5.4093	-0.2842	0.1898	0.2117	-0.0818	0.0842	0.2484	-0.4244	-0.0352	0.2	0.4919	0.1008	-0.3056	0.8722	0.1062	1.1126	-74.501	16.485	-45.09
22	2.0715	0.247	0.8448	1.217	0.3618	0.9969	0.0573	0.8398	0.0812	-0.0749	-0.2555	0.7482	0.1187	-0.2518	0.1982	0.6359	-0.0303	-0.3137	1.0668	-0.0282	0.75	-77.537	0.983	-53.204
23	9.0827	0.6604	-8.2803	0.484	-1.2597	8.6105	0.0151	0.4912	0.0897	-0.6925	0.0476	0.3696	1.3625	0.1253	-0.0627	1.289	0.2309	-0.2795	1.2527	0.2263	1.2403	-52.788	8.253	-56.657
24	3.1229	2.042	-0.8164	3.1181	1.1131	1.9269	-0.1827	0.7966	0.2289	-0.6391	0.068	0.2861	-0.3893	-0.2507	0.1147	0.6083	0.1185	-0.3385	1.044	0.1803	0.5061	-62.967	10.696	-54.885
25	2.9886	-0.282	-0.777	1.3312	0.1122	2.3289	0.004	0.6896	-0.031	-0.2566	0.0403	0.2602	0.1793	0.1427	-0.0443	0.4536	0.0277	-0.2991	0.6903	0.0733	0.4121	-55.396	-2.263	-48.406
26	6.0859	-2.3431	1.5526	3.7967	0.1567	3.5049	0.193	0.5917	-0.3611	-0.4758	0.0168	-0.52	0.5632	0.4867	-0.2098	0.8698	0.028	-0.1609	1.4407	0.0338	0.4723	-35.771	-4.14	-66.289
27	2.7762	-0.6911	-0.6012	1.0457	0.2148	0.1392	-0.0502	0.6886	0.0973	-0.1206	0.1506	-0.3867	0.0051	-0.0847	-0.1004	1.161	0.1852	-0.0822	2.1558	-0.1855	0.817	-36.502	-4.918	-79.898
28	5.7178	1.1747	6.5636	4.219	-1.8041	10.5123	0.167	-0.6076	-0.2474	-0.087	0.1709	0.5469	0.4552	-1.3147	-0.3379	0.2922	-0.1553	-0.0175	0.4029	-0.2334	0.621	-74.598	-7.61	-17.424
29	1.6311	-1.4746	2.002	1.6174	-1.3748	6.1582	-0.2623	-0.2605	0.3534	0.2563	-0.0302	-0.2407	0.1829	-0.5884	0.2926	0.2741	-0.0642	-0.0786	0.3649	-0.0684	0.6197	-72.115	-5.892	-17.608
30	2.7066	0.4157	-0.3976	0.811	0.2394	3.4748	0.1372	0.6828	-0.6844	-0.2707	-0.1152	0.4427	0.4574	-0.2665	-0.022	0.5447	0.036	-0.1947	0.4263	-0.3161	0.6599	-56.842	-31.042	-32.707
31	19.5068	20.0984	-2.8119	52.7778	-3.5579	11.6745	0.3378	0.7404	-1.3037	-1.1822	-0.3536	0.2084	0.0187	-0.9382	0.0157	0.5125	0.1776	-0.394	0.8899	-0.2939	0.4938	-61.213	-27.858	-46.862
32	2.6973	-0.2113	-0.268	5.0452	0.653	3.8419	0.0023	0.3385	-0.1865	-0.2231	0.076	0.3654	0.0891	-0.1549	-0.0782	0.3002	-0.0132	-0.1606	0.3159	-0.1791	0.2946	-57.636	-20.739	-28.932
33	2.7356	-0.5125	-0.1976	5.7599	-0.2693	5.1154	0.173	0.5871	-0.5583	-0.1645	-0.5378	-0.0991	0.1736	0.3263	0.3649	0.213	0.1004	-0.1081	0.2878	-0.1122	0.1824	-47.6	-23.212	-27.179
34	2.5937	0.6576	-2.513	2.5701	2.3456	6.2605	-0.1664	0.5602	-0.1562	-0.3833	0.4204	-0.3273	-0.0598	0.0547	-0.254	0.5352	0.2662	-0.1408	0.7019	-0.1327	0.2927	-38.374	-25.906	-39.05
35	4.6095	-1.6668	0.3853	3.3417	-1.0888	2.0917	0.2123	1.0983	-0.0569	-0.5657	-0.1996	-0.3137	-0.0497	0.6707	-0.0126	0.965	0.2342	-0.0411	1.0937	-0.313	0.5458	-29.333	-35.882	-47.385
36	5.2206	-0.9538	-1.1596	0.1746	0.2091	0.282	-0.1965	0.9981	-2.3151	0.0496	-0.2417	0.4219	-0.1613	-0.2129	0.4383	1.785	0.2813	-0.0785	1.2014	-0.3952	1.3394	-24.26	-49.695	-42.793
37	4.493	2.6369	3.8358	8.3533	12.2122	18.4691	-0.4941	0.521	1.3118	-1.7963	-0.2778	1.0138	-2.287	-0.3832	0.7719	0.728	-0.1102	-0.4562	0.4532	-0.0004	1.2239	-47.102	22.909	5.928
38	0.3639	0.2679	0.6602	0.6215	0.1947	1.7159	0.0181	-0.2942	0.364	0.0795	-0.4178	0.0954	-0.0625	-0.3743	0.3996	0.3147	-0.0665	0.0705	0.333	-0.2417	0.88	-38.571	29.143	1.773
39	1.4602	-0.7556	0.8125	2.7853	0.5417	1.8431	-0.3008	-0.0666	0.8017	0.2476	0.0071	0.2135	-0.4794	-0.0285	0.2937	0.2537	-0.0764	-0.1187	0.2534	-0.0127	1.0769	-27.545	48.391	-3.888
40	1.4268	1.8875	-1.0604	2.6445	-1.2045	2.9278	-0.0287	0.135	0.0483	-0.0298	0.1439	-0.2734	-0.097	0.3806	-0.1152	0.0849	0.0186	-0.0515	0.2588	0.1453	0.8637	-12.108	34.609	-15.131
41	0.9147	-0.0683	1.1268	7.8777	-0.0623	2.3998	-0.0959	0.1869	0.4036	-0.3203	0.1399	0.2585	0.0734	0.1349	-0.044	0.1282	-0.0378	-0.0766	0.138	0.1264	0.5632	-29.491	30.175	-14.72
42	4.2108	-0.4933	-0.0224	0.1148	-0.4215	4.572	-0.2155	0.7333	0.2326	-0.0687	-0.1053	-0.0436	0.3604	0.2589	0.3209	0.26	-0.1121	-0.0931	0.3614	0.3583	0.5817	-23.515	31.743	-24.418
43	1.0706	-1.398	0.302	6.6678	-1.9446	6.1245	0.124	0.2462	0.2163	-0.4423	-0.1576	-0.1066	-0.1843	0.7116	0.0336	0.4085	-0.2493	0.0713	0.6137	0.3094	0.7325	-10.795	34.289	-33.619
44	3.3069	-1.3635	-0.3489	0.8045	0.5848	6.9399	-0.1025	1.0277	0.136	-0.3844	-0.1465	-0.0638	0.1036	0.4757	0.249	0.9179	-0.3767	0.123	1.0712	0.2956	0.9618	-1.615	31.097	-39.714
45	0.1383	0.2115	-0.4763	0.4308	-0.9861	2.4068	-0.056	0.2273	0.0473	-0.2552	0.087	0.0237	0.2367	0.1746	-0.0311	1.1283	-0.4638	0.1203	1.6839	0.2085	1.4602	9.186	38.823	-44.06
46	7.9871	4.195	-0.666	5.8354	0.1934	0.139	-0.1848	-0.3108	0.2053	0.1356	0.1968	0.1089	0.0481	0.0484	-0.012	0.4805	-0.0269	0.0103	0.554	-0.2081	0.3027	-43.689	1.346	12.958
47	3.3691	-1.4996	-0.4407	5.1377	-0.7286	1.7205	0.0437	-0.3461	0.1483	0.4191	0.0722	0.114	0.1449	0.3157	-0.1158	0.3244	-0.0484	-0.1427	0.3784	-0.1754	0.2527	-14.236	7.302	9.106
48	4.7513	-1.4889	-1.0071	6.5722	-1.4738	4.6832	-0.1999	0.1533	-0.0803	-0.9422	0.1486	-0.5618	0.8442	0.2836	0.0512	0.3381	0.091	0.0312	0.1652	-0.0182	0.156	-8.629	2.064	-6.898
49	1.3365	-1.6473	-0.4111	3.7611	-0.3609	1.9269	0.0473	-0.2561	-0.1811	0.3944	0.0013	-0.5625	0.2794	0.318	-0.0486	0.5279	-0.0284	-0.3206	0.3339	0.0949	0.6135	-11.933	-3.756	4.836
50	7.0831	-1.3591	2.7098	0.6158	0.1647	2.5526	-0.0196	0.2141	0.6173	0.0312	-0.0193	-0.0676	0.2319	0.0029	0.0389	0.3536	-0.1866	-0.2258	0.1158	0.1838	0.5204	-24.954	5.634	0.492
51	4.3325	-1.1995	0.1428	5.5648	1.2624	5.0682	-0.1232	0.4633	0.0346	-0.7073	0.1805	-0.0247	0.3702	0.2318	-0.0574	0.4068	-0.0301	-0.0693	0.2145	0.1253	0.1332	-14.498	7.301	-9.603
52	3.7189	0.5181	3.16	6.9566	3.4844	4.3787	0.3365	1.032	-0.002	-0.8109	-0.2191	-0.1536	0.3773	0.3796	-0.1173	0.9962	-0.0594	0.3308	1.1507	0.1952	0.917	1.628	5.179	-24.987
53	3.109	-1.9646	-0.6693	1.7191	0.3944	0.1572	0.3907	0.6501	0.1782	-1.1296	-0.3309	-0.3811	-0.0052	-0.0409	-0.0598	1.7328	0.1746	0.4213	1.1814	-0.059	0.7799	6.355	-0.548	-20.201
54	27.9025	6.7572	17.8228	6.6967	7.166	20.5181	1.1335	-1.7739	-0.7734	1.7163	-0.0943	0.0455	2.5013	-3.8877	-1.0392	0.8148	-0.2369	0.1207	1.437	0.4799	1.2962	14.51	12.116	-23.934

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	C	1 - 27
2	X-RAY DIFFRACTION	2	C	28 - 94
3	X-RAY DIFFRACTION	3	C	95 - 145
4	X-RAY DIFFRACTION	4	C	146 - 251
5	X-RAY DIFFRACTION	5	C	252 - 306
6	X-RAY DIFFRACTION	6	C	307 - 367
7	X-RAY DIFFRACTION	7	C	368 - 452
8	X-RAY DIFFRACTION	8	C	453 - 524
9	X-RAY DIFFRACTION	9	C	525 - 584
10	X-RAY DIFFRACTION	10	E	4 - 50
11	X-RAY DIFFRACTION	11	E	51 - 72
12	X-RAY DIFFRACTION	12	E	73 - 92
13	X-RAY DIFFRACTION	13	E	93 - 139
14	X-RAY DIFFRACTION	14	E	140 - 198
15	X-RAY DIFFRACTION	15	E	199 - 321
16	X-RAY DIFFRACTION	16	E	322 - 364
17	X-RAY DIFFRACTION	17	E	365 - 432
18	X-RAY DIFFRACTION	18	E	433 - 454
19	X-RAY DIFFRACTION	19	B	-1 - 27
20	X-RAY DIFFRACTION	20	B	28 - 62
21	X-RAY DIFFRACTION	21	B	63 - 101
22	X-RAY DIFFRACTION	22	B	102 - 237
23	X-RAY DIFFRACTION	23	B	238 - 244
24	X-RAY DIFFRACTION	24	B	245 - 313
25	X-RAY DIFFRACTION	25	B	314 - 452
26	X-RAY DIFFRACTION	26	B	453 - 517
27	X-RAY DIFFRACTION	27	B	518 - 584
28	X-RAY DIFFRACTION	28	F	4 - 42
29	X-RAY DIFFRACTION	29	F	43 - 71
30	X-RAY DIFFRACTION	30	F	72 - 189
31	X-RAY DIFFRACTION	31	F	190 - 205
32	X-RAY DIFFRACTION	32	F	206 - 272
33	X-RAY DIFFRACTION	33	F	273 - 318
34	X-RAY DIFFRACTION	34	F	319 - 353
35	X-RAY DIFFRACTION	35	F	354 - 442
36	X-RAY DIFFRACTION	36	F	443 - 454
37	X-RAY DIFFRACTION	37	A	1 - 19
38	X-RAY DIFFRACTION	38	A	20 - 84
39	X-RAY DIFFRACTION	39	A	85 - 216
40	X-RAY DIFFRACTION	40	A	217 - 292
41	X-RAY DIFFRACTION	41	A	293 - 375
42	X-RAY DIFFRACTION	42	A	376 - 415
43	X-RAY DIFFRACTION	43	A	416 - 451
44	X-RAY DIFFRACTION	44	A	452 - 521
45	X-RAY DIFFRACTION	45	A	522 - 586
46	X-RAY DIFFRACTION	46	D	5 - 79
47	X-RAY DIFFRACTION	47	D	80 - 136
48	X-RAY DIFFRACTION	48	D	137 - 166
49	X-RAY DIFFRACTION	49	D	167 - 219
50	X-RAY DIFFRACTION	50	D	220 - 275
51	X-RAY DIFFRACTION	51	D	276 - 356
52	X-RAY DIFFRACTION	52	D	357 - 393
53	X-RAY DIFFRACTION	53	D	394 - 439
54	X-RAY DIFFRACTION	54	D	440 - 452

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