PDB-8u9b: Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from K...

ID or keywords:

Entry

Database: PDB / ID: 8u9b

Title

Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (Apo, P21 Form)

Components

Betaine aldehyde dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Betaine aldehyde dehydrogenase (BetB)

Function / homology

Function and homology information

betaine-aldehyde dehydrogenase (NAD+) activity / betaine-aldehyde dehydrogenase / glycine betaine biosynthetic process from choline / metal ion binding
Similarity search - Function

Biological species

Klebsiella aerogenes KCTC 2190 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Seattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	75N93022C00036	United States
National Institutes of Health/Office of the Director	S10OD030394	United States

Citation

Journal: To be published
Title: Crystal Structure of Betaine aldehyde dehydrogenase (BetB) from Klebsiella aerogenes (Apo, P21 Form)
Authors: Lovell, S. / Liu, L. / Battaile, K.P. / Cooper, A.

History

Deposition	Sep 18, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 27, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8u9b.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb8u9b.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	8u9b.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8u9b_validation.pdf.gz	2.1 MB	Display	wwPDB validaton report
Full document	8u9b_full_validation.pdf.gz	2.1 MB	Display
Data in XML	8u9b_validation.xml.gz	168 KB	Display
Data in CIF	8u9b_validation.cif.gz	246.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u9/8u9b ftp://data.pdbj.org/pub/pdb/validation_reports/u9/8u9b	HTTPS FTP

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Related structure data

Similar structure data	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	#89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (8) #127 - Jul 2010 Crystallins similarity (7) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (8)
#127 - Jul 2010
Crystallins
similarity (7)
#129 - Sep 2010
Isocitrate Dehydrogenase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (1)
#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)

Deposited unit

A: Betaine aldehyde dehydrogenase

B: Betaine aldehyde dehydrogenase

C: Betaine aldehyde dehydrogenase

D: Betaine aldehyde dehydrogenase

E: Betaine aldehyde dehydrogenase

F: Betaine aldehyde dehydrogenase

G: Betaine aldehyde dehydrogenase

H: Betaine aldehyde dehydrogenase

hetero molecules

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

1

A: Betaine aldehyde dehydrogenase

G: Betaine aldehyde dehydrogenase

hetero molecules

defined by author&software
Evidence: gel filtration
109 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Betaine aldehyde dehydrogenase

H: Betaine aldehyde dehydrogenase

hetero molecules

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

3

C: Betaine aldehyde dehydrogenase

F: Betaine aldehyde dehydrogenase

hetero molecules

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

4

D: Betaine aldehyde dehydrogenase

E: Betaine aldehyde dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	101.270, 161.235, 158.708
Angle α, β, γ (deg.)	90.00, 101.11, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Betaine aldehyde dehydrogenase Mass: 54062.281 Da / Num. of mol.: 8 / Mutation: V62A, Q485P Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella aerogenes KCTC 2190 (bacteria) Gene: betB_3 / Plasmid: KlaeA.00020.b.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A447LC14

#1: Protein

Betaine aldehyde dehydrogenase

Mass: 54062.281 Da / Num. of mol.: 8 / Mutation: V62A, Q485P
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Klebsiella aerogenes KCTC 2190 (bacteria)
Gene: betB_3 / Plasmid: KlaeA.00020.b.B1 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A447LC14

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Non-polymers , 8 types, 3551 molecules

#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-MLI / MALONATE ION Mass: 102.046 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₃H₂O₄
#6: 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.: 5 / Source method: obtained synthetically / Formula: C₁₁H₂₆N₂O₆ / Comment: pH buffer*YM
#7: Chemical	ChemComp-FLC / CITRATE ANION Mass: 189.100 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₅O₇
#8: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3506 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.94 Å³/Da / Density % sol: 58.16 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.4 Details: Berkeley C11: 20% (w/v) PEG 3350, 60 mM Bis-Tris Propane, 40 mM Citric Acid pH 6.4, 100 mM Sodium malonate dibasic pH 7.0, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. Plate: 13124, well C11 drop 1. ...Details: Berkeley C11: 20% (w/v) PEG 3350, 60 mM Bis-Tris Propane, 40 mM Citric Acid pH 6.4, 100 mM Sodium malonate dibasic pH 7.0, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. Plate: 13124, well C11 drop 1. Puck: PSL-0809, Cryo: 20% PEG200 + 80% crystallant. PH range: '

Crystal

Density Matthews: 2.94 Å³/Da / Density % sol: 58.16 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.4
Details: Berkeley C11: 20% (w/v) PEG 3350, 60 mM Bis-Tris Propane, 40 mM Citric Acid pH 6.4, 100 mM Sodium malonate dibasic pH 7.0, KlaeA.00020.b.B1.PW39167 at 17 mg/mL. Plate: 13124, well C11 drop 1. ...
PH range: '

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 19-ID / Wavelength: 0.9795 Å
Detector	Type: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Feb 14, 2022
Radiation	Monochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.9→47.95 Å / Num. obs: 391502 / % possible obs: 100 % / Redundancy: 7 % / CC_1/2: 0.998 / R_merge(I) obs: 0.123 / R_pim(I) all: 0.05 / R_rim(I) all: 0.133 / Χ²: 1.02 / Net I/σ(I): 10.1 / Num. measured all: 2756251
Reflection shell	Resolution: 1.9→1.93 Å / % possible obs: 100 % / Redundancy: 7.2 % / R_merge(I) obs: 1.153 / Num. measured all: 138429 / Num. unique obs: 19323 / CC_1/2: 0.81 / R_pim(I) all: 0.462 / R_rim(I) all: 1.243 / Χ²: 1.02 / Net I/σ(I) obs: 1.9

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Processing

Software

Name	Version	Classification
PHENIX	(1.21rc1_5057: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.9→27.39 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.73 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1748	19474	4.98 %
R_work	0.1468	-	-
obs	0.1482	390813	99.83 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.9→27.39 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29689	0	299	3506	33494

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	30773
X-RAY DIFFRACTION	f_angle_d	0.874	41759
X-RAY DIFFRACTION	f_dihedral_angle_d	13.325	11305
X-RAY DIFFRACTION	f_chiral_restr	0.052	4681
X-RAY DIFFRACTION	f_plane_restr	0.008	5483

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 (%)
1.9-1.92	0.2693	672	0.2355	12340	X-RAY DIFFRACTION	100
1.92-1.94	0.2469	599	0.2258	12384	X-RAY DIFFRACTION	100
1.94-1.97	0.2464	610	0.2132	12314	X-RAY DIFFRACTION	100
1.97-1.99	0.2427	632	0.2036	12381	X-RAY DIFFRACTION	100
1.99-2.02	0.2303	650	0.1977	12387	X-RAY DIFFRACTION	100
2.02-2.05	0.2274	649	0.1931	12277	X-RAY DIFFRACTION	100
2.05-2.08	0.2141	690	0.1782	12355	X-RAY DIFFRACTION	100
2.08-2.11	0.2018	629	0.1687	12296	X-RAY DIFFRACTION	100
2.11-2.14	0.1947	630	0.1651	12425	X-RAY DIFFRACTION	100
2.14-2.17	0.203	637	0.1648	12332	X-RAY DIFFRACTION	100
2.17-2.21	0.1953	672	0.1614	12360	X-RAY DIFFRACTION	100
2.21-2.25	0.1882	641	0.1585	12352	X-RAY DIFFRACTION	100
2.25-2.3	0.1876	662	0.1486	12375	X-RAY DIFFRACTION	100
2.3-2.34	0.174	617	0.1455	12368	X-RAY DIFFRACTION	100
2.34-2.39	0.1735	638	0.1413	12305	X-RAY DIFFRACTION	100
2.39-2.45	0.1792	650	0.1434	12422	X-RAY DIFFRACTION	100
2.45-2.51	0.179	673	0.1401	12342	X-RAY DIFFRACTION	100
2.51-2.58	0.1817	676	0.1316	12365	X-RAY DIFFRACTION	100
2.58-2.65	0.1725	648	0.1342	12361	X-RAY DIFFRACTION	100
2.65-2.74	0.1783	662	0.1396	12431	X-RAY DIFFRACTION	100
2.74-2.84	0.1854	643	0.14	12370	X-RAY DIFFRACTION	100
2.84-2.95	0.1704	666	0.1429	12366	X-RAY DIFFRACTION	100
2.95-3.09	0.1788	683	0.1491	12365	X-RAY DIFFRACTION	100
3.09-3.25	0.1809	702	0.1514	12375	X-RAY DIFFRACTION	100
3.25-3.45	0.1914	646	0.1515	12419	X-RAY DIFFRACTION	100
3.45-3.72	0.1597	631	0.1364	12426	X-RAY DIFFRACTION	100
3.72-4.09	0.1493	664	0.125	12399	X-RAY DIFFRACTION	100
4.09-4.68	0.1186	646	0.1057	12458	X-RAY DIFFRACTION	100
4.68-5.88	0.1309	608	0.1229	12548	X-RAY DIFFRACTION	100
5.88-27.39	0.174	648	0.1653	12441	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	1.1672	-0.7266	-0.0908	1.0515	0.1456	0.1557	0.0809	0.172	0.2496	-0.1749	-0.0667	-0.0698	-0.0873	0.0215	0.0023	0.2169	-0.0021	0.0144	0.1843	0.0908	0.264	53.5368	-18.9203	2.2393
2	6.5886	2.9644	-4.9794	1.4407	-2.4922	4.1126	-0.366	0.4847	-0.356	-0.3344	0.1285	-0.1399	0.3531	-0.2013	0.3679	0.2699	0.0087	0.012	0.2871	0.0157	0.2631	46.7113	-34.1583	-2.9965
3	1.7427	-0.0503	-0.1693	1.3709	-0.1756	1.0832	0.0549	0.1622	0.31	-0.1581	-0.0154	0.1355	-0.0739	-0.205	-0.0459	0.1519	0.032	-0.024	0.2104	0.0697	0.2733	23.4835	-26.1373	9.6475
4	1.1311	-0.2033	-0.2699	0.1802	-0.0217	0.2184	-0.009	0.0827	0.0208	-0.0209	0.0092	0.0116	0.0362	-0.033	0.0032	0.1924	-0.003	-0.0237	0.1762	0.0301	0.1848	44.5442	-41.1341	11.9058
5	1.7157	0.1461	-0.0163	0.934	0.1843	1.4811	0.0092	-0.2313	0.2379	0.2555	0.0289	0.0252	-0.2391	0.0512	0.0073	0.2734	-0.0034	0.0121	0.1421	-0.0815	0.2232	37.623	-14.2751	-39.9296
6	1.0876	0.4644	-0.1045	0.7772	-0.1221	0.3743	0.0075	-0.1247	0.136	0.0811	0.0195	-0.0365	-0.0903	0.0343	-0.0345	0.1784	0.0011	0.0017	0.1701	-0.0528	0.1846	37.2797	-23.43	-46.5586
7	6.9256	-2.3423	-3.7178	0.8419	1.365	2.0062	-0.3631	-0.5341	-0.3152	0.2546	0.1668	0.0821	0.2719	0.2502	0.2878	0.2806	0.0071	0.0198	0.275	-0.0049	0.2363	44.7819	-34.9105	-38.7157
8	1.6127	0.2017	-0.274	1.4477	0.0504	0.9886	0.0894	-0.3368	0.2876	0.1693	-0.0101	-0.118	-0.0941	0.3732	-0.0818	0.1732	-0.055	-0.008	0.3429	-0.1059	0.2598	67.8667	-26.5987	-51.285
9	1.4584	0.2182	-0.4096	0.213	-0.0368	0.4543	0.002	-0.1391	-0.0491	0.0224	0.0024	-0.0319	0.0464	0.1198	0.0021	0.1805	0.0126	-0.0163	0.18	-0.0175	0.1499	46.8826	-41.6753	-53.6679
10	2.2807	-0.2529	-0.5077	0.4924	0.4475	1.2967	0.0269	-0.2868	0.3531	0.0189	0.0054	-0.0014	-0.2553	0.1544	-0.0424	0.2837	-0.0427	-0.0526	0.2189	-0.0114	0.2531	78.8064	-12.0122	47.0093
11	2.9762	0.4879	0.3279	1.3182	-0.6862	3.1541	0.0366	-0.1091	0.1852	0.0808	0.0236	0.1046	-0.0178	-0.2698	-0.1043	0.1553	0.025	0.0001	0.1009	-0.0301	0.2496	60.7278	-20.681	35.6466
12	1.173	0.8332	-0.0372	0.6324	-0.0978	0.2378	0.0004	-0.031	0.0404	0.0139	-0.0123	-0.0264	-0.056	0.0433	0.0085	0.1807	0.0015	-0.0154	0.1734	0.0146	0.2372	70.2227	-26.0692	31.5831
13	4.5741	-0.0126	1.3055	2.0245	-0.6334	4.8017	-0.0039	-0.2498	0.0904	0.1493	-0.0211	-0.1005	-0.1795	0.019	0.045	0.2004	-0.0003	-0.0093	0.1647	-0.0395	0.254	69.221	-19.4089	42.5758
14	4.872	-1.3414	-2.7719	0.4217	0.7306	1.5073	-0.1492	-0.3386	-0.3579	0.1686	0.0002	0.0135	0.0316	0.1243	0.2136	0.2357	-0.0323	-0.0332	0.2669	0.0598	0.3095	77.4517	-36.4895	40.7367
15	1.0023	0.6617	-0.1413	0.8742	0.0872	2.2988	0.0012	-0.0002	0.0435	0.034	0.0232	-0.0169	0.0668	0.1698	-0.0229	0.1563	-0.0131	-0.0167	0.2326	0.0384	0.2804	95.7062	-30.5718	22.2977
16	1.5833	-0.1539	-0.5269	2.014	0.3754	1.0697	0.0888	-0.1919	0.1157	0.1617	-0.0493	-0.1614	-0.1035	0.2182	-0.0464	0.1686	-0.0653	-0.0416	0.3021	0.0308	0.2776	102.2637	-26.0124	31.4187
17	1.1122	0.3776	-0.2992	0.2134	-0.09	0.2747	-0.0011	-0.0645	-0.0406	0.0242	-0.0241	-0.072	0.007	0.0881	0.0331	0.1805	0.0061	-0.0187	0.1999	0.0403	0.2258	79.7012	-41.7874	25.1231
18	2.5506	-0.4286	0.7404	0.4014	-0.1341	1.6454	-0.0028	0.2863	0.1574	-0.1014	-0.0399	0.0197	-0.1701	0.0719	0.0586	0.2124	-0.0132	-0.0038	0.1016	0.0184	0.2096	22.2806	-17.2207	-83.8461
19	0.7032	-0.1238	-0.0671	0.0585	-0.0162	0.3763	0.0179	0.0913	0.0018	-0.0207	-0.0079	0.0671	-0.0461	-0.0936	-0.0079	0.2039	0.0128	-0.0096	0.2075	-0.0155	0.2338	16.0474	-28.3351	-75.3702
20	1.4869	0.3088	-0.6679	1.5284	-0.1639	1.1249	0.1022	0.2966	0.1616	-0.148	-0.05	0.1357	-0.1066	-0.4304	-0.0546	0.1763	0.0985	-0.0237	0.4077	0.0127	0.2803	-10.8292	-26.2632	-73.0224
21	1.0384	-0.272	-0.3379	0.2669	0.0079	0.3811	-0	0.0449	-0.1258	-0.0129	-0.0089	0.0827	0.0462	-0.1176	0.0161	0.1869	-0.0179	-0.0141	0.2123	-0.02	0.2183	11.6109	-42.2968	-66.8755
22	1.8987	0.0362	-1.8206	0.5233	0.5699	2.4178	-0.3768	0.4959	-0.7107	-0.0779	0.0337	0.1551	0.4984	-0.4448	0.3193	0.4312	-0.1521	0.0142	0.3658	-0.1646	0.474	16.8584	-73.8182	-88.6387
23	2.18	-0.336	-0.2276	1.2065	-0.19	2.6045	-0.0416	-0.0558	-0.2475	-0.0256	0.0475	0.1999	0.2005	-0.2919	-0.0627	0.2335	-0.0779	0.0276	0.1413	-0.0187	0.2743	15.7111	-64.552	-68.2476
24	0.5692	-0.0256	-0.3462	-0.032	-0.0116	0.5893	-0.0475	0.1256	-0.1004	-0.0499	0.0073	0.0207	0.1198	-0.1147	0.0529	0.2421	-0.0344	0.0048	0.2042	-0.0386	0.2456	26.3722	-57.7629	-78.7471
25	1.373	0.3738	-0.5186	1.5782	-0.3216	1.0771	-0.104	0.2929	-0.2967	-0.1714	-0.0326	0.0667	0.2795	-0.1008	0.0993	0.2702	-0.0006	0.0451	0.2474	-0.1	0.2146	45.1937	-60.7513	-97.8767
26	0.8598	-0.1463	-0.6146	0.2155	0.1769	0.6729	-0.003	0.0866	-0.0251	-0.028	-0.012	0.0067	-0.0069	-0.0554	0.0114	0.2039	-0.0066	-0.0173	0.1874	-0.0116	0.1707	35.1085	-43.2959	-78.057
27	3.1685	0.026	-2.1422	0.5893	-0.9506	2.9634	-0.171	-0.4666	-0.3968	0.0548	-0.1285	-0.3106	0.2293	0.5038	0.3042	0.2516	0.0336	-0.0472	0.2441	0.1103	0.2955	74.9153	-73.2462	46.931
28	2.7892	1.2288	0.2361	1.3055	0.2696	3.3329	-0.0007	0.171	-0.1094	0.0007	0.0317	-0.1913	0.0722	0.3156	-0.0841	0.1621	0.0589	0.0243	0.0968	0.0334	0.2127	75.8441	-63.9862	26.311
29	0.7226	0.6345	-0.5358	0.8073	-0.7222	0.9102	0.0026	-0.0554	0.0134	0.0225	-0.0205	-0.0143	0.0165	0.0467	0.0124	0.1892	0.0271	0.0036	0.1693	0.0325	0.2051	66.6339	-58.6609	31.3453
30	3.2975	1.2123	1.3449	2.3887	1.1583	6.3093	0.0412	-0.2774	-0.154	0.1656	-0.1135	-0.1201	0.2738	0.1247	0.0391	0.1508	0.0589	-0.0069	0.1648	0.0769	0.2122	75.4784	-66.2614	36.9483
31	3.831	-1.1824	-2.6142	0.6051	0.6227	1.7369	0.1189	-0.3012	0.5226	0.0587	0.0524	-0.1956	-0.119	0.3685	-0.1634	0.2418	-0.036	-0.0027	0.2528	0.0125	0.2637	69.5786	-49.4454	43.6386
32	2.0943	-0.1761	1.1377	1.4476	-1.3224	2.9347	-0.0264	-0.1214	-0.0141	0.0595	-0.0032	-0.0511	0.0082	-0.105	0.0225	0.1832	0.0042	0.0218	0.1695	0.0099	0.1533	43.56	-54.6202	45.7002
33	1.4426	-0.4362	-0.4206	1.8262	0.2138	0.9689	-0.0241	-0.2063	-0.1171	0.1814	-0.023	-0.0205	0.0656	0.0431	0.0438	0.2348	0.0012	0.0144	0.2413	0.0596	0.1525	46.3308	-60.5217	56.028
34	0.7846	0.2562	-0.4552	0.2863	-0.2043	0.4778	0.0088	-0.0904	0.0773	0.0435	-0.0226	-0.0148	-0.0481	0.0441	0.0126	0.1935	0.0106	-0.0152	0.1837	0.0109	0.1815	56.4015	-42.8965	36.2171
35	3.167	0.5143	-1.604	0.4086	0.2233	4.3075	-0.0697	0.397	-0.367	-0.1279	-0.0866	0.1455	0.4539	-0.4921	0.1431	0.2789	-0.013	-0.0452	0.2253	-0.0402	0.1902	49.7539	-70.248	-12.9109
36	2.4004	-0.8306	-0.5832	1.6067	0.2715	3.7206	-0.0726	-0.0903	-0.1023	0.0688	0.0594	0.1652	0.0512	-0.3269	-0.042	0.1684	-0.0486	0.017	0.1085	0.0171	0.199	48.8253	-63.1247	8.0288
37	0.7678	-0.6293	-0.6634	0.8377	0.7989	1.2215	-0.0047	0.0724	-0.0177	-0.0283	0.0004	-0.0183	0.0438	-0.0026	0.0026	0.1745	-0.0065	0.0004	0.1698	0.0251	0.1748	57.9846	-57.1011	3.6509
38	4.2263	-0.8696	-0.0552	2.676	0.2247	5.4147	0.0317	0.4513	0.2097	-0.2047	-0.0562	0.0464	0.1361	-0.2183	-0.0117	0.1609	-0.0447	-0.0025	0.1904	0.0062	0.1995	49.1596	-64.1879	-2.6979
39	4.0203	1.3709	-2.0319	0.4447	-0.6813	0.9997	0.1378	0.4499	0.8286	-0.115	0.1282	0.2665	-0.1665	-0.3256	-0.2235	0.2678	0.0594	0.0056	0.3331	0.0889	0.3249	54.6952	-46.7769	-7.6812
40	2.3759	-0.1754	0.6556	0.9962	0.8413	2.3549	-0.029	0.1903	0.0895	-0.1569	-0.0529	-0.0832	-0.0226	0.2255	0.0813	0.2249	0.0032	0.0501	0.2511	0.0387	0.2167	81.0349	-51.1638	-10.0999
41	2.082	0.4173	-0.4666	2.7188	0.276	1.1794	-0.0637	0.4422	-0.19	-0.4341	-0.042	-0.1246	-0.0401	0.05	0.0979	0.3054	0.025	0.0808	0.388	-0.0131	0.178	78.3892	-55.5956	-21.0717
42	1.0211	-0.1503	-0.3846	0.3385	0.1737	0.4182	0.0295	0.1325	0.0984	-0.0952	-0.0189	-0.0423	-0.0967	0.0133	-0.032	0.236	-0.0002	-0.0076	0.2075	0.0613	0.2021	68.0876	-40.7482	0.7141
43	1.118	0.2047	-0.2721	0.6103	-0.3166	2.2302	0.0394	-0.1289	-0.1283	0.0654	-0.0094	-0.0905	0.2748	0.1088	-0.0161	0.2836	0.0199	-0.0174	0.1705	0.0275	0.2452	37.7652	-67.9483	-38.6625
44	0.3897	0.0969	-0.1707	-0.1241	-0.0475	0.4799	0.0408	-0.1665	-0.0221	0.0607	-0.0095	0.0087	0.0316	0.0774	-0.0196	0.2282	-0.0043	0.0029	0.2198	0.0103	0.206	37.8233	-54.241	-42.6892
45	1.4311	0.0492	-0.4105	2.1647	-0.7509	1.3408	0.0631	-0.3833	-0.1442	0.4008	-0.0846	0.0965	-0.0102	-0.052	0.0137	0.2935	-0.0592	0.0541	0.345	0.055	0.195	12.4656	-55.4141	-23.3271
46	1.3252	0.3227	-0.6748	0.4382	-0.2379	0.7779	0.0544	-0.1591	0.0426	0.0985	-0.0183	0.0486	-0.0569	0.0124	-0.06	0.2098	-0.0052	-0.0048	0.1978	-0.0249	0.1621	23.3459	-41.3835	-42.4359

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -4 through 216 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 217 through 262 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 263 through 390 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 391 through 490 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid -2 through 81 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 82 through 216 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 217 through 262 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 263 through 390 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 391 through 490 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid -4 through 43 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 44 through 81 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 82 through 184 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 185 through 216 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 217 through 262 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 263 through 293 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 294 through 390 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 391 through 490 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 2 through 81 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 82 through 293 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 294 through 390 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 391 through 490 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 3 through 43 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 44 through 81 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 82 through 293 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 294 through 390 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 391 through 490 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 2 through 43 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 44 through 81 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 82 through 184 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 185 through 216 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 217 through 262 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 263 through 293 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 294 through 390 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 391 through 490 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 3 through 43 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 44 through 81 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 82 through 184 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 185 through 216 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 217 through 262 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 263 through 293 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 294 through 390 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 391 through 490 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 3 through 106 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 107 through 262 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 263 through 390 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 391 through 490 )

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