PDB-6bpg: Crystal structure of betaine aldehyde dehydrogenase from Pseudomo...

ID or keywords:

Entry

Database: PDB / ID: 6bpg

Title

Crystal structure of betaine aldehyde dehydrogenase from Pseudomonas aeruginosa with bound rubidium ions

Components

NAD/NADP-dependent betaine aldehyde dehydrogenase

Keywords

OXIDOREDUCTASE / CATION BINDING SITE / ALDEHYDE DEHYDROGENASE / BADH

Function / homology

Function and homology information

betaine-aldehyde dehydrogenase (NAD+) activity / betaine-aldehyde dehydrogenase / : / metal ion binding
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.086 Å

Authors

Lopez-Orduna, E.F. / Munoz-Clares, R.A. / Gonzalez-Segura, L.

Funding support

Mexico, 1items

Citation

Journal: To Be Published
Title: Crystallographic identification of monovalent cation-binding sites in two betaine aldehyde dehydrogenases
Authors: Lopez-Orduna, E.F. / Munoz-Clares, R.A. / Gonzalez-Segura, L.

History

Deposition	Nov 23, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 28, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 8, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 4, 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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _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_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6bpg.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb6bpg.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	6bpg.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/bp/6bpg ftp://data.pdbj.org/pub/pdb/validation_reports/bp/6bpg	HTTPS FTP

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Related structure data

Related structure data	2wmeS S: Starting model for refinement
Similar structure data	2wme-1 4cbb-1 2xdr-d 4cbb-2 4caz-1 3zqa-d 4qje-d 3rhj-d 2wme-2 4qf6-1 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
Related items in Molecule of the Month	#118 - Oct 2009 Sodium-Potassium Pump similarity (1) #127 - Jul 2010 Crystallins similarity (7) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (7)

Deposited unit

A: NAD/NADP-dependent betaine aldehyde dehydrogenase

B: NAD/NADP-dependent betaine aldehyde dehydrogenase

C: NAD/NADP-dependent betaine aldehyde dehydrogenase

D: NAD/NADP-dependent betaine aldehyde dehydrogenase

E: NAD/NADP-dependent betaine aldehyde dehydrogenase

F: NAD/NADP-dependent betaine aldehyde dehydrogenase

G: NAD/NADP-dependent betaine aldehyde dehydrogenase

H: NAD/NADP-dependent betaine aldehyde dehydrogenase

hetero molecules

428 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: NAD/NADP-dependent betaine aldehyde dehydrogenase

B: NAD/NADP-dependent betaine aldehyde dehydrogenase

C: NAD/NADP-dependent betaine aldehyde dehydrogenase

D: NAD/NADP-dependent betaine aldehyde dehydrogenase

hetero molecules

defined by author&software
Evidence: gel filtration
214 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: NAD/NADP-dependent betaine aldehyde dehydrogenase

F: NAD/NADP-dependent betaine aldehyde dehydrogenase

G: NAD/NADP-dependent betaine aldehyde dehydrogenase

H: NAD/NADP-dependent betaine aldehyde dehydrogenase

hetero molecules

defined by author&software
214 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	325.954, 130.358, 100.695
Angle α, β, γ (deg.)	90.00, 94.93, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	NAD/NADP-dependent betaine aldehyde dehydrogenase / BADH Mass: 53390.262 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (bacteria) Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1 Gene: betB, PA5373 / Plasmid: pCALbetB / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): PLYSS / References: UniProt: Q9HTJ1, betaine-aldehyde dehydrogenase
#2: Chemical	ChemComp-RB / RUBIDIUM ION Mass: 85.468 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Rb

#1: Protein

NAD/NADP-dependent betaine aldehyde dehydrogenase / BADH

Mass: 53390.262 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (bacteria)
Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1
Gene: betB, PA5373 / Plasmid: pCALbetB / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): PLYSS / References: UniProt: Q9HTJ1, betaine-aldehyde dehydrogenase

#2: Chemical

ChemComp-RB / RUBIDIUM ION

Mass: 85.468 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Rb

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.49 Å³/Da / Density % sol: 50.68 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.085 M HEPES PH 7.5, 8.5% (V:V) ISOPROPANOL, 17% (W:V)PEG 4000, 15% (V:V) GLYCEROL, 0.150 M RUBIDIUM CHLORIDE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9793 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 12, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9793 Å / Relative weight: 1
Reflection	Resolution: 3.086→29.22 Å / Num. obs: 76018 / % possible obs: 98.2 % / Redundancy: 3 % / R_merge(I) obs: 0.124 / R_pim(I) all: 0.085 / Net I/σ(I): 7.3
Reflection shell	Resolution: 3.086→3.25 Å / Redundancy: 2.9 % / R_merge(I) obs: 0.458 / Mean I/σ(I) obs: 2.6 / Num. unique obs: 10109 / R_pim(I) all: 0.318 / % possible all: 89.5

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Processing

Software

Name	Version	Classification
PHENIX	(1.12_2829: ???)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2WME

2wme

Resolution: 3.086→29.22 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.21

	R_factor	Num. reflection	% reflection
R_free	0.234	3825	5.04 %
R_work	0.1808	-	-
obs	0.1835	75916	98.32 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.086→29.22 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29952	0	16	0	29968

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	30496
X-RAY DIFFRACTION	f_angle_d	1.072	41344
X-RAY DIFFRACTION	f_dihedral_angle_d	7.838	18320
X-RAY DIFFRACTION	f_chiral_restr	0.061	4656
X-RAY DIFFRACTION	f_plane_restr	0.007	5440

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 (%)
3.0861-3.1251	0.3252	108	0.2822	1684	X-RAY DIFFRACTION	62
3.1251-3.1662	0.3082	156	0.2654	2696	X-RAY DIFFRACTION	100
3.1662-3.2095	0.2879	132	0.2449	2677	X-RAY DIFFRACTION	100
3.2095-3.2553	0.2846	147	0.2357	2743	X-RAY DIFFRACTION	100
3.2553-3.3038	0.2719	155	0.219	2639	X-RAY DIFFRACTION	100
3.3038-3.3554	0.2824	148	0.2213	2738	X-RAY DIFFRACTION	100
3.3554-3.4103	0.2835	127	0.215	2662	X-RAY DIFFRACTION	100
3.4103-3.469	0.2748	133	0.2138	2742	X-RAY DIFFRACTION	100
3.469-3.532	0.2721	126	0.2163	2692	X-RAY DIFFRACTION	100
3.532-3.5998	0.2792	134	0.209	2713	X-RAY DIFFRACTION	100
3.5998-3.6731	0.2864	126	0.2077	2716	X-RAY DIFFRACTION	100
3.6731-3.7528	0.2583	131	0.1998	2723	X-RAY DIFFRACTION	100
3.7528-3.84	0.2425	139	0.188	2706	X-RAY DIFFRACTION	100
3.84-3.9358	0.2707	143	0.1955	2697	X-RAY DIFFRACTION	100
3.9358-4.0419	0.2364	149	0.1881	2682	X-RAY DIFFRACTION	100
4.0419-4.1605	0.2334	143	0.1764	2715	X-RAY DIFFRACTION	100
4.1605-4.2944	0.1977	136	0.1715	2692	X-RAY DIFFRACTION	100
4.2944-4.4474	0.2298	130	0.1578	2759	X-RAY DIFFRACTION	100
4.4474-4.6248	0.2118	146	0.1481	2695	X-RAY DIFFRACTION	100
4.6248-4.8344	0.2087	152	0.1503	2691	X-RAY DIFFRACTION	100
4.8344-5.088	0.2139	170	0.1547	2668	X-RAY DIFFRACTION	100
5.088-5.4049	0.2162	139	0.1617	2721	X-RAY DIFFRACTION	100
5.4049-5.8192	0.2366	147	0.1823	2709	X-RAY DIFFRACTION	99
5.8192-6.3992	0.2497	140	0.1899	2727	X-RAY DIFFRACTION	100
6.3992-7.3125	0.2143	166	0.1566	2720	X-RAY DIFFRACTION	100
7.3125-9.1656	0.1567	160	0.1275	2722	X-RAY DIFFRACTION	99
9.1656-29.2174	0.1779	142	0.1417	2762	X-RAY DIFFRACTION	99

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	1.4104	-0.1011	0.6407	1.423	-0.1831	1.1369	-0.0223	-0.2951	-0.1938	0.508	0.0735	0.1434	0.1931	-0.1356	-0.0382	0.6925	0.0653	0.1158	0.4365	0.0006	0.3449	-55.1726	22.2013	74.1201
2	0.5032	-0.0276	0.5508	1.3005	-0.2368	1.1721	-0.0175	-0.0284	-0.1501	0.5837	0.0984	-0.0395	0.0393	0.2283	0.012	0.5568	0.0009	0.0162	0.4125	-0.0319	0.3446	-48.9411	24.7227	63.9192
3	0.4542	-0.1208	-0.2009	1.2509	-0.0569	0.1659	-0.0699	-0.2627	0.0842	0.4708	-0.0115	-0.342	0.1205	0.087	-0.0267	0.6406	-0.0101	-0.1701	0.4915	0.0059	0.5062	-28.7558	17.0468	68.0897
4	0.5017	0.0104	-0.4567	0.3803	0.1941	0.6291	-0.2121	-0.346	0.0683	0.7777	-0.1445	-0.4951	0.1235	0.1643	-0.101	0.8212	0.0132	-0.1736	0.6445	0.0093	0.6095	-19.8602	15.3955	82.7478
5	1.2872	-0.2091	0.3573	0.9123	-0.1613	0.8064	0.0378	-0.1738	-0.0536	0.1564	-0.0137	-0.3549	0.0401	0.1336	-0.0251	0.4267	0.0199	-0.0303	0.347	-0.047	0.5183	-30.4099	16.9872	53.6934
6	0.6641	-0.1088	-0.0271	0.9794	0.3045	0.4228	0.2312	0.1227	-0.5948	0.0268	-0.036	-0.1136	0.213	0.173	-0.0028	0.4969	-0.0486	0.0386	0.3416	-0.0611	0.3743	-40.8486	-14.4602	30.2525
7	0.5372	0.6194	0.3172	1.9715	0.6436	0.6114	-0.0485	0.1059	0.0285	-0.1133	-0.0069	-0.1017	-0.0057	-0.0655	0.0209	0.3482	-0.0133	0.02	0.3755	-0.0349	0.336	-39.827	6.1799	33.0219
8	0.4781	-0.1453	-0.2675	1.116	-0.1595	0.2957	0.0443	0.0901	-0.1052	-0.0657	0.0341	0.35	0.0793	-0.0378	-0.0429	0.3909	-0.0347	-0.0698	0.3836	-0.0449	0.5961	-64.6846	-1.6224	36.9006
9	1.2619	0.6647	-0.4536	1.915	-0.5077	0.8313	0.0132	-0.124	-0.0776	0.4932	0.0362	0.6822	-0.0499	-0.2106	-0.014	0.3869	0.0347	0.0459	0.4501	0.0223	0.585	-73.212	8.4137	43.9682
10	1.547	-0.1489	0.214	0.5047	-0.0555	0.1696	0.3225	0.1826	-0.1393	0.2454	-0.1374	-0.059	0.2726	0.1281	-0.0015	0.4083	-0.0147	-0.0029	0.3687	0.0226	0.379	-46.8987	18.0047	44.9513
11	1.5816	-0.2725	0.1325	1.5303	-0.2125	0.9397	0.0799	0.4101	-0.0358	-0.5504	-0.0427	-0.1235	-0.2032	-0.1442	0.0154	0.7844	0.0115	0.1167	0.4265	-0.0103	0.4207	-40.3914	34.8662	5.2994
12	0.9472	0.3086	-0.2104	1.6834	-0.3235	-0.1258	0.0253	0.0452	-0.0343	-0.4238	-0.0816	-0.2886	-0.1539	0.1595	0.0218	0.5665	0.0056	0.0628	0.4181	0.0112	0.412	-39.6186	36.734	17.2462
13	1.5038	-0.2553	0.5187	0.9544	0.0347	0.5761	0.1219	0.1105	0.2158	-0.1536	-0.0352	-0.702	-0.2332	0.1796	-0.0081	0.467	-0.063	0.233	0.4881	0.0675	1.0208	-12.6827	45.8184	24.2981
14	1.5924	0.13	0.4218	0.9654	0.1705	0.1595	0.0438	-0.2012	0.0931	0.002	0.0473	-0.2353	-0.0484	0.0339	-0.0383	0.3306	-0.0116	0.033	0.399	-0.0166	0.5333	-35.9077	39.6145	35.5306
15	0.8083	-0.0336	0.1737	1.7841	0.1546	0.9098	0.0314	-0.1908	0.3247	0.2578	0.0351	-0.2444	-0.1253	-0.0403	-0.0254	0.4821	-0.0173	0.0222	0.2842	-0.0414	0.416	-47.8598	62.8375	50.7472
16	1.1205	-0.2726	-0.7898	1.2031	0.1443	0.5936	0.0262	0.1007	-0.1012	0.0765	-0.0615	0.0971	-0.063	-0.0808	0.066	0.3775	0.0027	-0.0553	0.3329	-0.0624	0.3997	-49.8828	51.5792	46.6173
17	1.1382	0.0753	0.6719	0.8174	-0.0581	0.5691	-0.0232	0.0412	0.0984	-0.0476	0.0687	0.3056	0.0055	-0.1266	-0.0585	0.4293	0.0385	-0.0018	0.3469	-0.0104	0.5434	-69.3604	55.3627	33.3931
18	1.7835	-0.1446	0.1003	0.7617	0.1095	0.049	-0.0622	0.2266	-0.0429	-0.1392	0.0372	0.0836	-0.0143	-0.0271	0.031	0.4095	0.0284	-0.0383	0.4125	0.0443	0.4827	-60.1461	42.0575	28.9765
19	1.233	-0.1394	-0.1241	0.2729	-0.0567	0.7951	-0.1998	-0.4891	-0.3779	0.2377	0.1997	0.1798	0.1495	0.1333	0.0271	0.7467	0.0148	0.0266	0.52	0.0787	0.4288	-63.4397	-45.083	131.0148
20	1.6193	0.2112	-0.3215	1.1462	-0.3858	1.7189	-0.135	-0.128	-0.2902	0.135	0.0468	-0.1083	0.1518	0.2001	-0.0009	0.455	0.0773	-0.0367	0.4378	0.0302	0.333	-47.3358	-47.0979	115.1249
21	1.6606	0.2951	-1.3901	0.7623	0.6373	2.3346	0.1402	0.2344	-0.3588	0.0872	-0.1905	0.2476	-0.1229	-0.5947	0.1319	0.6398	-0.1226	0.0713	0.6115	-0.0173	0.4383	-71.7848	-50.6212	115.2776
22	0.9185	0.9531	0.0055	1.1955	0.113	1.2942	0.0368	0.3483	-0.0172	0.1714	0.0667	0.0722	-0.2214	0.0589	0.0139	0.3459	0.0551	0.0077	0.449	-0.0275	0.2905	-44.159	-39.1767	98.5237
23	1.1619	0.0848	0.4477	0.7192	-0.0638	1.9675	-0.0874	0.0805	0.4164	-0.0084	-0.0196	0.1857	0.3108	-0.1954	0.0018	0.5	0.0503	0.0209	0.3627	0.0003	0.3352	-57.3272	-42.0068	117.6777
24	0.2987	-0.3891	0.057	0.8899	-0.3625	0.4871	-0.0285	0.0605	-0.0962	0.163	0.0119	0.1312	0.1003	-0.1917	0.0553	0.3757	0.0074	0.0989	0.4655	-0.0504	0.3601	-66.7104	-30.4737	109.5191
25	1.2349	0.1257	-0.3146	1.1535	-0.272	1.5248	-0.0851	-0.1618	0.0853	0.1196	-0.1288	0.266	0.1335	-0.6706	0.0481	0.3428	-0.0938	0.1028	0.7115	-0.0751	0.4622	-86.5949	-35.7328	109.3488
26	0.7887	0.1007	0.3481	1.1226	-0.251	1.3175	-0.015	-0.0346	0.1115	0.2074	0.0994	0.5767	-0.1396	-0.2429	-0.0374	0.3704	-0.0318	0.0999	0.8169	-0.0138	0.53	-87.2398	-29.632	113.5205
27	1.1239	-0.2265	-0.3552	1.2414	0.0139	0.5277	0.2431	0.1473	0.2943	-0.1111	-0.0903	0.127	-0.2403	-0.5215	-0.0529	0.2904	0.0098	0.0359	0.5462	-0.0703	0.5195	-79.3282	-23.6287	96.4838
28	1.191	0.0673	-0.5876	0.8669	0.2499	0.9814	0.0239	-0.0019	0.1081	0.09	-0.0752	-0.0075	0.1162	-0.1345	-0.0478	0.3438	-0.0115	0.041	0.4331	-0.0348	0.3966	-68.1789	-30.9503	95.9771
29	0.3179	-0.3305	0.1678	0.4474	0.1706	0.8623	0.0437	-0.0131	0.6043	0.0692	0.2539	-0.2035	-0.0356	0.6728	-0.0703	0.3849	-0.1181	0.0049	0.7599	-0.1391	0.4391	-34.7507	-28.6025	99.5439
30	1.6323	-0.3928	0.6896	1.6209	0.0908	1.5826	-0.1016	-0.0534	0.3489	-0.1011	0.0925	0.074	-0.7388	0.155	-0.0363	0.6464	-0.1018	0.0555	0.3315	-0.0014	0.3639	-50.0818	-0.6045	94.6687
31	0.6593	0.3573	-0.3911	0.4951	1.0516	1.8109	0.2026	-0.0314	-0.0787	-0.0851	0.0527	-0.2399	-0.3319	0.2199	-0.1365	0.4385	-0.0962	-0.0587	0.3895	0.0126	0.4454	-46.3697	-12.1484	93.8958
32	1.0587	-0.2381	-0.3425	1.1838	-0.0448	1.0152	-0.1072	0.0047	0.0923	-0.0901	0.2583	-0.3371	-0.2424	0.8353	-0.0669	0.3988	-0.1531	0.0239	0.9335	-0.1699	0.5336	-30.2115	-13.7698	108.8166
33	0.6607	0.058	0.5919	1.52	0.6079	2.0119	0.0384	-0.0992	0.0598	0.5702	0.1318	-0.3282	-0.0181	0.8536	-0.0596	0.3603	-0.0248	-0.0418	1.1601	-0.153	0.6131	-23.7463	-20.2262	113.5809
34	0.6182	-0.1682	0.5818	1.0242	0.943	1.4189	-0.0337	-0.1326	0.3816	0.0534	0.0103	-0.0706	0.0412	0.1731	0.0115	0.3562	-0.0308	0.0103	0.455	0.0284	0.3002	-51.0455	-28.4736	98.1117
35	0.5757	0.3132	-0.5422	0.9711	-0.3091	1.3722	0.0846	0.0019	0.0711	-0.1979	-0.1192	-0.1201	-0.1189	0.4238	-0.0011	0.339	0.0062	0.0511	0.4676	0.053	0.4469	-34.6679	-26.4679	57.7412
36	0.6482	-0.5927	0.1053	0.1508	0.1006	1.0426	-0.0156	0.0778	0.0041	-0.0789	-0.0285	-0.0665	-0.0296	0.1631	0.0376	0.3595	-0.0274	0.0129	0.4479	0.0208	0.3954	-41.1267	-32.3758	65.9269
37	0.4818	0.413	-0.406	0.8785	0.4662	1.2206	-0.1787	0.1684	0.1579	-0.2134	0.1244	0.1805	-0.0851	-0.3304	0.0313	0.3525	0.0165	-0.0561	0.4587	0.0009	0.391	-67.1239	-33.7838	54.3467
38	0.3982	-0.1515	0.4377	0.6913	0.084	2.2404	0.1217	-0.0512	-0.1983	-0.0835	0.0589	0.0892	0.5339	-0.1483	-0.0323	0.4579	-0.0789	-0.004	0.4602	-0.0175	0.3963	-70.184	-44.2197	64.6056
39	0.8799	0.0817	-0.4269	-0.2446	-0.1013	0.0548	-0.2538	-0.0995	0.395	0.0623	0.0993	-0.1817	0.1747	0.116	-0.0015	0.3977	0.0334	-0.0292	0.4423	-0.1105	0.3981	-45.6662	-40.4851	79.0716
40	0.2925	-0.151	-0.1566	0.1804	0.1135	0.1258	-0.3233	0.1205	-0.6327	0.1505	0.0474	-0.3674	0.1244	0.1139	0.0067	1.131	0.1465	0.0649	0.4044	0.0296	0.5766	-44.4335	-79.6351	79.4986
41	1.1072	-0.6635	0.0645	1.1445	0.408	1.3948	-0.0765	-0.0895	-0.1314	0.157	0.0199	0.0532	0.5467	0.1677	0.0423	0.6184	0.0218	0.0325	0.338	0.0356	0.315	-49.1799	-60.1525	86.0691
42	0.5482	-0.026	-0.49	0.6043	-0.2718	0.9081	-0.1105	-0.3209	-0.1137	-0.0068	-0.0077	-0.3519	0.5607	0.5157	0.0428	0.6316	0.2955	-0.0084	0.761	-0.0322	0.5167	-23.3316	-62.0136	82.1146
43	1.0692	-0.3001	-0.9947	0.8367	0.1523	1.0221	0.0467	-0.2345	0.0435	-0.2335	0.0079	-0.2526	0.0001	0.7524	-0.046	0.4332	0.1538	0.021	0.8948	0.0061	0.4864	-17.4223	-48.4914	81.5019
44	0.7579	0.3569	-0.1583	0.9789	0.7524	0.9098	0.0162	-0.2125	0.2402	-0.1297	-0.0283	-0.1267	0.1751	0.0627	0.0297	0.3784	0.0108	0.0108	0.4073	0.0167	0.3079	-46.6242	-42.9767	80.4693

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 81 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 82 through 211 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 212 through 346 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 347 through 371 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 372 through 490 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 2 through 42 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 43 through 211 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 212 through 371 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 372 through 433 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 434 through 490 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 2 through 81 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 82 through 245 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 246 through 409 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 410 through 490 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 2 through 81 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 82 through 211 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 212 through 371 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 372 through 490 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 2 through 42 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 43 through 81 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 82 through 104 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 105 through 142 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 143 through 211 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 212 through 290 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 291 through 346 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 347 through 391 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 392 through 423 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 424 through 465 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 466 through 490 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 2 through 81 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 82 through 211 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 212 through 346 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 347 through 441 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 442 through 490 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 2 through 81 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 82 through 245 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 246 through 371 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 372 through 437 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 438 through 490 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 2 through 42 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 43 through 211 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 212 through 371 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 372 through 441 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 442 through 490 )

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