PDB-8s33: Malic semialdehyde dehydrogenase (MSA-DH) from Acinetobacter baumannii

ID or keywords:

Entry

Database: PDB / ID: 8s33

Title

Malic semialdehyde dehydrogenase (MSA-DH) from Acinetobacter baumannii

Components

Succinate-semialdehyde dehydrogenase [NAD(P)+]

Keywords

OXIDOREDUCTASE / Malic semialdehyde / L-carnitine metabolism / NAD+ / NADP+ / L-malate

Function / homology

Function and homology information

succinate-semialdehyde dehydrogenase [NAD(P)+] / succinate-semialdehyde dehydrogenase (NAD+) activity / gamma-aminobutyric acid catabolic process / cytosol
Similarity search - Function

Biological species

Acinetobacter baumannii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.59 Å

Authors

Piskol, F. / Lukat, P. / Blankenfeldt, W. / Jahn, D. / Moser, J.

Funding support

1items

Citation

Journal: Front Microbiol / Year: 2024
Title: Biochemical and structural elucidation of the L-carnitine degradation pathway of the human pathogen Acinetobacter baumannii .
Authors: Piskol, F. / Lukat, P. / Kaufhold, L. / Heger, A. / Blankenfeldt, W. / Jahn, D. / Moser, J.

History

Deposition	Feb 19, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 14, 2024	Provider: repository / Type: Initial release
Revision 1.1	Sep 11, 2024	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8s33.cif.gz	3 MB	Display	PDBx/mmCIF format
PDB format	pdb8s33.ent.gz	2.6 MB	Display	PDB format
PDBx/mmJSON format	8s33.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8s33_validation.pdf.gz	548.8 KB	Display	wwPDB validaton report
Full document	8s33_full_validation.pdf.gz	579.6 KB	Display
Data in XML	8s33_validation.xml.gz	189.4 KB	Display
Data in CIF	8s33_validation.cif.gz	259.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s3/8s33 ftp://data.pdbj.org/pub/pdb/validation_reports/s3/8s33	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	#127 - Jul 2010 Crystallins similarity (7) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (7)

Deposited unit

A: Succinate-semialdehyde dehydrogenase [NAD(P)+]

B: Succinate-semialdehyde dehydrogenase [NAD(P)+]

C: Succinate-semialdehyde dehydrogenase [NAD(P)+]

D: Succinate-semialdehyde dehydrogenase [NAD(P)+]

E: Succinate-semialdehyde dehydrogenase [NAD(P)+]

F: Succinate-semialdehyde dehydrogenase [NAD(P)+]

G: Succinate-semialdehyde dehydrogenase [NAD(P)+]

H: Succinate-semialdehyde dehydrogenase [NAD(P)+]

I: Succinate-semialdehyde dehydrogenase [NAD(P)+]

J: Succinate-semialdehyde dehydrogenase [NAD(P)+]

K: Succinate-semialdehyde dehydrogenase [NAD(P)+]

L: Succinate-semialdehyde dehydrogenase [NAD(P)+]

hetero molecules

667 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Succinate-semialdehyde dehydrogenase [NAD(P)+]

B: Succinate-semialdehyde dehydrogenase [NAD(P)+]

C: Succinate-semialdehyde dehydrogenase [NAD(P)+]

D: Succinate-semialdehyde dehydrogenase [NAD(P)+]

hetero molecules

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

2

E: Succinate-semialdehyde dehydrogenase [NAD(P)+]

F: Succinate-semialdehyde dehydrogenase [NAD(P)+]

G: Succinate-semialdehyde dehydrogenase [NAD(P)+]

H: Succinate-semialdehyde dehydrogenase [NAD(P)+]

hetero molecules

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

3

I: Succinate-semialdehyde dehydrogenase [NAD(P)+]

J: Succinate-semialdehyde dehydrogenase [NAD(P)+]

K: Succinate-semialdehyde dehydrogenase [NAD(P)+]

L: Succinate-semialdehyde dehydrogenase [NAD(P)+]

hetero molecules

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

Unit cell

Length a, b, c (Å)	115.966, 194.288, 454.336
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Succinate-semialdehyde dehydrogenase [NAD(P)+] Mass: 55393.066 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Details: 3 homotetramers of MSA-DH with N-terminal His6-tag / Source: (gene. exp.) Acinetobacter baumannii (bacteria) / Gene: HMPREF0010_01350 / Plasmid: pETM20-msadh / Details (production host): AmpR / Production host: Escherichia coli (E. coli) / Strain (production host): Tuner (DE3) References: UniProt: D0C9N7, succinate-semialdehyde dehydrogenase [NAD(P)+]
#2: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 859 / Source method: isolated from a natural source / Formula: H₂O
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: 3.85 Å³/Da / Density % sol: 68.05 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion / pH: 7.3 Details: Jena Bioscience Pi-PEG screen condition G8: 34.3 % (w/v) PEG 550 monomethyl ether, 2.9 % (w/v) PEG 300, 50 mM HEPES/NaOH pH 7.3 Additive: 7 mM D-malate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.03322 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Jul 13, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.03322 Å / Relative weight: 1
Reflection	Resolution: 2.59→19.8 Å / Num. obs: 316761 / % possible obs: 99.5 % / Redundancy: 12.5 % / CC_1/2: 0.998 / R_merge(I) obs: 0.15 / R_pim(I) all: 0.044 / R_rim(I) all: 0.156 / Χ²: 0.98 / Net I/σ(I): 10.7 / Num. measured all: 3968854
Reflection shell	Resolution: 2.59→2.73 Å / % possible obs: 99.8 % / Redundancy: 12.2 % / R_merge(I) obs: 1.256 / Num. measured all: 560339 / Num. unique obs: 46011 / CC_1/2: 0.887 / R_pim(I) all: 0.372 / R_rim(I) all: 1.311 / Χ²: 0.93 / Net I/σ(I) obs: 2.4

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Processing

Software

Name	Version	Classification
autoPROC	1.0.5	data processing
XDS		data reduction
Aimless		data scaling
PHASER		phasing
PHENIX	1.20.1-4487	refinement
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.59→19.8 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.68 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2074	15935	5.04 %
R_work	0.1798	-	-
obs	0.1812	316278	99.58 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.59→19.8 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	43866	0	135	859	44860

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	44809
X-RAY DIFFRACTION	f_angle_d	0.459	60836
X-RAY DIFFRACTION	f_dihedral_angle_d	16.028	16259
X-RAY DIFFRACTION	f_chiral_restr	0.041	6998
X-RAY DIFFRACTION	f_plane_restr	0.003	7879

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 (%)
2.59-2.62	0.3006	538	0.2765	9921	X-RAY DIFFRACTION	100
2.62-2.65	0.3005	500	0.2676	9959	X-RAY DIFFRACTION	100
2.65-2.68	0.2988	516	0.2622	9955	X-RAY DIFFRACTION	100
2.68-2.71	0.2876	581	0.2561	9804	X-RAY DIFFRACTION	99
2.71-2.75	0.2916	514	0.2604	9984	X-RAY DIFFRACTION	100
2.75-2.79	0.2858	541	0.2569	9947	X-RAY DIFFRACTION	100
2.79-2.83	0.3025	530	0.251	9892	X-RAY DIFFRACTION	99
2.83-2.87	0.2626	514	0.2474	9711	X-RAY DIFFRACTION	98
2.87-2.91	0.2858	521	0.2405	9976	X-RAY DIFFRACTION	100
2.91-2.96	0.2796	478	0.2447	10015	X-RAY DIFFRACTION	100
2.96-3.01	0.2914	519	0.2453	9991	X-RAY DIFFRACTION	100
3.01-3.07	0.2662	540	0.23	9995	X-RAY DIFFRACTION	100
3.07-3.13	0.2725	541	0.2259	9972	X-RAY DIFFRACTION	100
3.13-3.19	0.2561	555	0.2246	9968	X-RAY DIFFRACTION	100
3.19-3.26	0.2661	506	0.2297	9927	X-RAY DIFFRACTION	100
3.26-3.33	0.2597	560	0.2201	10011	X-RAY DIFFRACTION	100
3.33-3.42	0.235	536	0.212	10035	X-RAY DIFFRACTION	100
3.42-3.51	0.239	516	0.208	9999	X-RAY DIFFRACTION	100
3.51-3.61	0.2052	513	0.1919	10007	X-RAY DIFFRACTION	100
3.61-3.73	0.2118	567	0.1785	9999	X-RAY DIFFRACTION	100
3.73-3.86	0.1872	556	0.1604	9994	X-RAY DIFFRACTION	100
3.86-4.01	0.1831	502	0.1593	10070	X-RAY DIFFRACTION	100
4.01-4.19	0.1669	532	0.1513	10074	X-RAY DIFFRACTION	100
4.19-4.41	0.1632	544	0.1358	10067	X-RAY DIFFRACTION	100
4.41-4.69	0.153	533	0.1315	10092	X-RAY DIFFRACTION	100
4.69-5.04	0.1594	585	0.1311	10126	X-RAY DIFFRACTION	100
5.04-5.54	0.1694	483	0.1474	9850	X-RAY DIFFRACTION	97
5.54-6.32	0.1917	516	0.1655	10181	X-RAY DIFFRACTION	100
6.32-7.88	0.1714	558	0.1506	10283	X-RAY DIFFRACTION	100
7.88-19.8	0.1642	540	0.1386	10538	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	0.8541	-1.2206	-0.4534	4.697	1.0956	6.6615	-0.0137	-0.2686	0.3035	-0.0108	0.242	-0.6361	-0.3794	0.9787	-0.247	0.6117	-0.1313	-0.1422	0.7537	0.0432	0.7067	2.002	71.0071	-11.4169
2	1.1153	0.0363	0.4574	0.6187	-0.0951	1.0608	-0.0021	0.0009	-0.0174	0.1004	-0.0582	-0.1712	-0.08	0.2452	0.0562	0.4298	0.0255	-0.0213	0.4613	0.0759	0.4127	-13.2979	63.5898	-19.925
3	2.0142	1.0518	1.1117	1.633	0.9539	1.5704	0.1508	0.1698	-0.2916	0.1632	-0.0474	-0.3756	0.4013	0.3478	-0.1044	0.5837	0.1807	-0.025	0.6534	0.0556	0.66	-1.3052	36.0755	-25.7237
4	1.2202	-1.227	-0.6969	2.0912	0.6483	0.8494	0.0272	0.1257	-0.0791	0.0815	-0.0345	-0.1031	0.1313	0.139	0.0151	0.4654	0.0653	-0.0325	0.5215	0.0277	0.4849	-22.1922	48.0059	-30.712
5	1.7726	-0.7824	0.5288	3.1286	1.1249	3.7038	0.1423	0.1881	-0.2829	-0.4395	-0.1545	0.5673	0.102	-0.4563	0.0323	0.471	0.0472	-0.1497	0.564	0.0229	0.5581	-63.0037	59.4309	-63.6848
6	0.619	-0.0778	0.2558	1.0018	-0.0933	1.4399	0.051	0.1186	-0.0631	-0.2089	0.0075	0.1574	0.0345	-0.0947	-0.0524	0.475	0.0637	-0.0639	0.4496	-0.0021	0.431	-48.1988	59.1696	-55.1272
7	2.1362	-0.3727	0.5136	1.2816	0.2887	1.957	0.1646	0.3679	-0.2964	-0.4258	-0.1361	0.1133	0.4116	0.348	-0.0272	0.8283	0.1702	-0.1087	0.6432	-0.159	0.5607	-35.3575	38.0628	-72.3898
8	0.4867	-0.1087	0.2754	1.8004	0.4228	1.1055	0.0925	0.2378	-0.0939	-0.1557	-0.1103	-0.1149	0.039	0.1952	0.0116	0.5008	0.0534	-0.0166	0.5755	-0.0089	0.4687	-29.7955	54.594	-54.964
9	3.475	-0.4833	0.9679	5.7546	-1.6965	7.8505	-0.2634	-0.0785	-0.7696	-0.0464	0.6211	1.1775	0.1987	-0.5542	-0.3796	0.509	-0.063	0.0755	0.4028	0.1367	0.7317	-56.1596	36.0886	-12.7087
10	0.8998	0.1006	-0.1646	1.0501	-0.3025	1.6973	-0.0094	-0.0872	-0.1294	0.1268	0.0316	0.1851	0.0501	-0.1227	-0.0144	0.3595	0.0374	-0.0006	0.3515	0.0513	0.3952	-44.2681	48.9194	-19.2873
11	1.0856	1.1395	-0.3252	2.4726	-0.6986	1.9687	-0.0546	-0.1901	0.0268	0.5143	0.0581	0.2493	-0.3672	-0.2204	-0.0061	0.6844	0.1838	0.1412	0.5949	0.0326	0.5142	-54.6552	72.8683	-3.3678
12	0.9068	-0.7502	-0.4597	0.8815	0.3627	1.1318	-0.017	0.0204	-0.0455	0.0647	0.0231	0.1319	-0.1349	0.0577	-0.0163	0.5524	0.0582	0.0195	0.5031	0.0485	0.4834	-37.6459	68.704	-20.7063
13	1.3613	-1.1516	-0.2775	3.3799	-0.9381	2.1356	0.2317	0.2868	0.2644	-0.1266	-0.4361	-0.6032	-0.3871	0.6244	0.1838	0.5948	-0.0603	0.0704	0.9073	0.1173	0.5244	-10.949	84.1004	-65.1278
14	0.5321	0.0689	0.1451	1.0336	-0.3255	1.1536	-0.0285	0.1683	0.0643	-0.1376	-0.016	-0.1321	-0.1683	0.3639	0.0434	0.501	-0.0098	0.0055	0.5995	0.0645	0.4248	-22.1278	77.1786	-53.7376
15	1.918	-0.0369	-0.5354	1.3167	-0.4733	1.567	0.0067	0.1351	0.2484	0.0502	-0.024	-0.1019	-0.5207	0.0101	0.012	0.8597	0.0065	-0.0505	0.4413	0.0953	0.5639	-37.3227	102.9826	-49.657
16	0.4657	-0.0431	-0.0398	0.6036	0.4651	0.752	-0.0037	0.1146	0.07	0.0183	-0.0334	0.0939	-0.2386	-0.0148	0.0386	0.5966	0.0537	-0.0025	0.518	0.0587	0.5093	-38.9172	78.7896	-44.9649
17	1.5145	-1.4126	-1.7767	5.9673	2.7653	2.4471	0.118	-0.1068	0.5168	0.0497	0.2411	-0.6641	-0.5679	1.1295	-0.3726	0.5419	-0.0742	-0.1377	0.6817	0.0247	0.5927	55.823	168.2682	-11.4219
18	0.9068	-0.0438	0.1767	0.8526	-0.0217	0.826	-0.0371	-0.0372	0.0723	0.1544	-0.0148	-0.1363	-0.1265	0.1422	0.0498	0.44	0.0237	-0.0461	0.3572	0.0615	0.4062	41.5953	159.1596	-20.8259
19	2.3684	0.932	1.4497	1.8605	0.7486	1.9664	0.1655	-0.0652	-0.2992	0.3627	-0.0226	-0.2662	0.4106	0.245	-0.1613	0.5355	0.1448	-0.0673	0.4555	0.0532	0.5721	53.0832	132.2034	-24.5224
20	1.2879	-1.0122	-0.3994	1.3726	0.3115	0.2197	-0.0554	0.0732	0.0448	0.2009	0.0154	-0.0754	-0.0486	-0.0321	0.047	0.4822	0.0622	-0.0396	0.3981	0.0336	0.4568	31.9205	144.9768	-30.6143
21	5.9232	-0.5527	1.1472	1.5969	-0.3144	2.0424	0.2771	0.0249	-0.4545	-0.1067	-0.0817	0.7919	0.1106	-0.7212	-0.241	0.5375	0.0612	-0.0922	0.5011	-0.0132	0.6153	-13.2905	153.7316	-62.7943
22	0.8733	-0.0904	0.3386	0.6291	0.0708	1.0233	-0.0247	0.1765	0.033	-0.1021	-0.01	0.1911	-0.1241	-0.126	0.0364	0.4044	0.0731	-0.0265	0.4173	0.0237	0.4353	3.9271	156.6146	-56.2972
23	3.0341	0.0446	-0.0732	0.8603	0.0837	1.7321	-0.0225	0.3388	-0.1907	-0.1093	-0.036	0.0434	0.1706	0.1111	0.0511	0.4756	0.0998	-0.0624	0.4763	-0.1334	0.4708	18.4434	134.9062	-72.1537
24	0.4971	0.2356	0.4483	0.8123	0.1891	0.7512	-0.0136	0.1287	-0.0319	0.1196	0.0137	0.0211	-0.0476	0.059	-0.009	0.4095	0.0597	-0.0266	0.4624	0.0319	0.4257	24.2026	151.4236	-54.8683
25	1.3911	-0.5806	-1.5006	2.9027	-0.2963	4.4795	-0.138	-0.0175	-0.1843	0.3238	0.1261	0.4283	0.3577	-0.3447	0.0378	0.4646	-0.0333	0.0589	0.3672	0.0717	0.5096	2.7752	135.1732	-12.0022
26	0.6797	0.2131	-0.2215	0.5294	-0.2762	1.1641	-0.0656	-0.1068	-0.0553	0.1613	0.0358	0.1181	-0.0289	-0.0595	0.0407	0.4448	0.0693	0.0217	0.3296	0.0401	0.4236	10.4628	147.8392	-20.4796
27	1.4416	0.6889	-0.2341	1.2303	-0.5156	1.6069	-0.1602	-0.1892	0.092	0.473	0.0943	0.257	-0.4027	-0.2548	0.0669	0.7699	0.2137	0.1327	0.5333	-0.0147	0.5645	-0.3987	170.1115	-3.2927
28	0.7839	-0.3184	-0.1358	0.2488	0.1866	1.165	-0.068	-0.0499	0.0847	0.0881	0.0023	0.109	-0.2054	-0.0394	0.0561	0.5328	0.0819	0.0074	0.3831	0.0326	0.4415	16.555	165.8082	-20.6329
29	4.1727	-1.3443	0.188	5.0302	2.095	7.202	-0.1821	0.4401	0.6052	-0.2852	0.1962	-0.7015	-0.8147	1.2172	-0.0194	0.4548	-0.1152	-0.0271	0.6264	0.2483	0.5888	47.7151	183.3627	-64.0931
30	0.7814	0.0582	-0.0244	1.1209	-0.2739	0.9574	-0.0385	0.1409	0.1752	-0.0956	-0.0443	-0.0958	-0.2568	0.1842	0.0767	0.4953	0.0085	-0.0403	0.4516	0.1076	0.444	33.2178	174.6497	-55.6966
31	2.7269	0.6756	-1.5504	0.9157	-0.2964	1.3793	0.0232	0.4427	0.5848	-0.0377	0.024	0.014	-0.4116	-0.2438	-0.0448	0.852	0.0985	-0.0841	0.441	0.1466	0.7656	16.6045	199.639	-49.9619
32	0.6106	-0.3399	0.0305	1.4347	0.3714	0.3368	0.0002	0.1294	0.2038	0.0249	-0.0605	0.0264	-0.1755	-0.0833	0.0614	0.5767	0.0688	-0.023	0.4381	0.0604	0.4858	15.2353	175.6819	-44.9197
33	1.66	1.727	-2.0926	2.9385	0.3018	8.0496	-0.0844	0.1526	-0.6852	0.0013	0.0904	-0.2412	0.7724	-0.1336	0.019	0.5107	0.1126	-0.1048	0.5698	-0.261	0.6707	-39.3476	91.2416	-138.9107
34	0.9398	0.1023	0.1586	0.7113	0.3252	1.5674	0.0187	0.3947	-0.2597	-0.08	0.0726	-0.0561	0.2048	0.2298	-0.0801	0.358	0.0777	-0.0629	0.5219	-0.1449	0.4425	-34.7486	107.9956	-132.2863
35	0.8402	0.9263	0.2573	1.8857	0.7844	1.637	-0.0456	0.6521	-0.1821	-0.2513	0.1365	-0.0176	-0.0027	0.5327	-0.0893	0.5026	0.0777	0.0253	1.1993	-0.2598	0.6082	-8.968	112.0461	-148.1468
36	2.0735	-0.1957	-0.6029	0.5165	0.322	0.4217	-0.0727	0.3348	-0.2182	-0.0523	0.0918	-0.1446	-0.0593	0.2001	-0.0181	0.4045	0.0273	-0.052	0.7293	-0.1061	0.4309	-21.495	124.1176	-130.7538
37	6.0713	0.3112	0.3093	1.2781	-1.0405	4.472	-0.0594	0.0999	-1.296	0.0388	0.1536	-0.7774	0.9283	0.4519	-0.0933	0.7184	0.3019	-0.0777	0.5563	-0.075	0.708	-15.8989	92.2219	-88.6885
38	0.8343	-0.053	0.0362	0.3874	-0.129	0.9843	0.0109	-0.0745	-0.2704	0.1131	0.0798	-0.0466	0.2135	0.2789	-0.0783	0.4696	0.1537	-0.1023	0.4681	-0.0559	0.5084	-22.6548	108.3434	-95.1515
39	1.6789	-0.5978	0.6116	2.9414	-0.4591	2.4863	0.0045	-0.3783	-0.2003	0.371	0.0223	-0.1017	0.1018	-0.0705	-0.0328	0.5166	0.042	0.0131	0.5049	0.1147	0.472	-48.7322	109.14	-79.2541
40	2.1869	0.6629	-0.3754	0.698	-0.0983	0.6961	-0.1187	-0.0097	-0.1891	0.0756	0.1329	0.0441	0.0294	0.0954	-0.0222	0.482	0.1377	-0.0531	0.4813	-0.0048	0.4513	-37.6717	122.8709	-96.4907
41	6.1704	1.1271	0.1587	2.6964	-1.3979	5.9071	0.1399	0.5331	0.6244	0.0074	0.0129	0.2183	-1.092	0.5542	-0.2097	0.7318	-0.0984	-0.1033	0.4368	0.1664	0.5947	-39.911	158.6563	-139.9511
42	0.6818	-0.0165	0.2571	0.6234	-0.2732	0.9873	-0.0855	0.3034	0.163	-0.019	0.0529	0.0375	-0.2309	0.1048	0.0313	0.4842	0.0021	-0.0871	0.5637	-0.0019	0.4475	-40.5887	141.7792	-130.405
43	1.616	0.8265	-0.0932	3.0188	-1.5948	2.3155	-0.1303	0.3521	0.2105	-0.3512	0.3051	0.6163	-0.0247	-0.6734	-0.1714	0.3865	0.0811	-0.1208	0.6408	0.0412	0.612	-69.7876	137.3694	-126.8337
44	1.9091	0.0316	-0.557	0.468	0.2065	0.9634	-0.033	0.2924	0.0523	0.0059	0.0802	0.0662	-0.031	-0.0114	-0.0375	0.3773	0.0833	-0.0735	0.4428	-0.02	0.4233	-47.237	126.1657	-120.7175
45	4.2931	-2.4183	-0.3462	1.9123	-0.1072	2.1745	-0.0536	-0.089	0.7715	0.098	0.0446	-0.3542	-1.7165	-0.1733	-0.0536	0.8053	-0.0163	-0.1568	0.4997	-0.109	0.613	-22.98	159.3293	-86.8502
46	0.7975	0.3927	0.3209	0.6472	0.2288	0.7677	-0.0673	0.026	0.1042	0.0642	0.0699	-0.0384	-0.1383	0.1561	-0.0083	0.416	0.0667	-0.092	0.4496	-0.0503	0.4206	-22.6172	142.7127	-95.667
47	1.2268	0.1107	0.3161	1.8458	0.6553	1.6928	-0.1248	0.084	0.1182	0.1228	0.117	-0.1472	-0.0833	0.5901	-0.0118	0.4038	-0.0599	-0.0781	0.7954	-0.0609	0.514	7.3992	142.156	-101.6093
48	0.5341	0.2844	-0.3932	0.4204	-0.1066	0.3075	-0.0869	0.1301	-0.0329	0.0418	0.1258	-0.1091	0.0587	0.2469	-0.0512	0.4521	0.0553	-0.0948	0.6039	-0.0746	0.4817	-12.3225	128.1017	-106.4798

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 27 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 28 through 270 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 271 through 400 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 401 through 483 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1 through 67 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 68 through 270 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 271 through 400 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 401 through 483 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 2 through 27 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 28 through 270 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 271 through 400 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 401 through 483 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 1 through 66 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 67 through 270 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 271 through 400 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 401 through 483 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 2 through 27 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 28 through 287 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 288 through 400 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 401 through 483 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 2 through 27 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 28 through 270 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 271 through 400 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 401 through 483 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 2 through 67 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 68 through 270 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 271 through 400 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 401 through 483 )
29	X-RAY DIFFRACTION	29	chain 'H' and (resid 1 through 27 )
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 28 through 270 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 271 through 400 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 401 through 483 )
33	X-RAY DIFFRACTION	33	chain 'I' and (resid 2 through 27 )
34	X-RAY DIFFRACTION	34	chain 'I' and (resid 28 through 270 )
35	X-RAY DIFFRACTION	35	chain 'I' and (resid 271 through 400 )
36	X-RAY DIFFRACTION	36	chain 'I' and (resid 401 through 483 )
37	X-RAY DIFFRACTION	37	chain 'J' and (resid 3 through 27 )
38	X-RAY DIFFRACTION	38	chain 'J' and (resid 28 through 270 )
39	X-RAY DIFFRACTION	39	chain 'J' and (resid 271 through 400 )
40	X-RAY DIFFRACTION	40	chain 'J' and (resid 401 through 483 )
41	X-RAY DIFFRACTION	41	chain 'K' and (resid 2 through 27 )
42	X-RAY DIFFRACTION	42	chain 'K' and (resid 28 through 292 )
43	X-RAY DIFFRACTION	43	chain 'K' and (resid 293 through 400 )
44	X-RAY DIFFRACTION	44	chain 'K' and (resid 401 through 483 )
45	X-RAY DIFFRACTION	45	chain 'L' and (resid 2 through 27 )
46	X-RAY DIFFRACTION	46	chain 'L' and (resid 28 through 270 )
47	X-RAY DIFFRACTION	47	chain 'L' and (resid 271 through 400 )
48	X-RAY DIFFRACTION	48	chain 'L' and (resid 401 through 483 )

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