PDB-3pdu: Crystal structure of gamma-hydroxybutyrate dehydrogenase from Geo...

ID or keywords:

Entry

Database: PDB / ID: 3pdu

Title

Crystal structure of gamma-hydroxybutyrate dehydrogenase from Geobacter sulfurreducens in complex with NADP+

Components

3-hydroxyisobutyrate dehydrogenase family protein

Keywords

OXIDOREDUCTASE / gamma-hydroxybutyrate dehydrogenase /

succinic semialdehyde reductase / glyoxylate metabolism /

Geobacter sulfurreducens / dehydrogenase/reductase

Function / homology

Function and homology information

oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / NAD binding /

NADP binding
Similarity search - Function

Biological species

Geobacter sulfurreducens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.89 Å

Authors

Zhang, Y. / Garavito, R.M.

Citation

Journal: Biochimie / Year: 2014
Title: Structural characterization of a beta-hydroxyacid dehydrogenase from Geobacter sulfurreducens and Geobacter metallireducens with succinic semialdehyde reductase activity.
Authors: Zhang, Y. / Zheng, Y. / Qin, L. / Wang, S. / Buchko, G.W. / Garavito, R.M.

History

Deposition	Oct 25, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 11, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jun 1, 2016	Group: Database references
Revision 1.2	Feb 21, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3pdu.cif.gz	857.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3pdu.ent.gz	717 KB	Display	PDB format
PDBx/mmJSON format	3pdu.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/pd/3pdu ftp://data.pdbj.org/pub/pdb/validation_reports/pd/3pdu	HTTPS FTP

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Related structure data

Related structure data	3pefC C: citing same article (ref.)
Similar structure data	3pef-2 3pef-1 3q3c-1 3obb-1 2uyy-d 3wy9-d 5w3v-d 6sm7-d Search similar-shape structures by Omokage search (details) 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

Related structure data

3pefC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#127 - Jul 2010 Crystallins similarity (2) #111 - Mar 2009 Hydrogenase similarity (1) #228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

Deposited unit

A: 3-hydroxyisobutyrate dehydrogenase family protein

B: 3-hydroxyisobutyrate dehydrogenase family protein

C: 3-hydroxyisobutyrate dehydrogenase family protein

D: 3-hydroxyisobutyrate dehydrogenase family protein

E: 3-hydroxyisobutyrate dehydrogenase family protein

F: 3-hydroxyisobutyrate dehydrogenase family protein

G: 3-hydroxyisobutyrate dehydrogenase family protein

H: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

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

1

A: 3-hydroxyisobutyrate dehydrogenase family protein

B: 3-hydroxyisobutyrate dehydrogenase family protein

C: 3-hydroxyisobutyrate dehydrogenase family protein

D: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

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

2

E: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

E: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

G: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

G: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

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

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_455	-x-1,-y,z	1
crystal symmetry operation	3_444	-x-1/2,y-1/2,-z-1	1
crystal symmetry operation	4_454	x-1/2,-y+1/2,-z-1	1

3

F: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

H: 3-hydroxyisobutyrate dehydrogenase family protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	100.034, 182.070, 147.172
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Components on special symmetry positions

ID	Model	Components
1	1	C-1196- HOH
2	1	C-1231- HOH

#1: Protein	3-hydroxyisobutyrate dehydrogenase family protein Mass: 29544.082 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Geobacter sulfurreducens (bacteria) / Gene: GSU1372 / Plasmid: pLW01 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q74DE4
#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE / Nicotinamide adenine dinucleotide phosphate Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1809 / 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: 2.84 Å³/Da / Density % sol: 56.62 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: PEG8000, 12%, Sodium Cacodylate 100 mM, Sodium Acetate 200 mM, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.98 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Dec 13, 2009
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 1.89→28.811 Å / Num. all: 214744 / Num. obs: 208482 / % possible obs: 95 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
AMoRE		phasing
PHENIX	(phenix.refine: 1.5_2)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.89→28.811 Å / SU ML: 0.21 / σ(F): 1.34 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.186	6262	3 %	Random
R_work	0.1501	-	-	-
all	0.1512	214744	-	-
obs	0.1512	208482	97.26 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 40.451 Å² / k_sol: 0.363 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.3436 Å²	-0 Å²	-0 Å²
2-	-	-0.7219 Å²	0 Å²
3-	-	-	-0.6217 Å²

Refinement step

Cycle: LAST / Resolution: 1.89→28.811 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16412	0	450	1809	18671

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	17209
X-RAY DIFFRACTION	f_angle_d	1.07	23292
X-RAY DIFFRACTION	f_dihedral_angle_d	20.321	6309
X-RAY DIFFRACTION	f_chiral_restr	0.065	2609
X-RAY DIFFRACTION	f_plane_restr	0.005	3043

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 (%)
1.89-1.9575	0.2554	524	0.2108	16816	X-RAY DIFFRACTION	81
1.9575-2.0359	0.2336	604	0.1904	19014	X-RAY DIFFRACTION	92
2.0359-2.1285	0.2112	628	0.1603	20378	X-RAY DIFFRACTION	99
2.1285-2.2407	0.1847	655	0.1456	20568	X-RAY DIFFRACTION	100
2.2407-2.381	0.1873	608	0.1442	20742	X-RAY DIFFRACTION	100
2.381-2.5648	0.186	611	0.146	20776	X-RAY DIFFRACTION	100
2.5648-2.8227	0.1984	711	0.1528	20650	X-RAY DIFFRACTION	100
2.8227-3.2306	0.1773	637	0.1494	20851	X-RAY DIFFRACTION	100
3.2306-4.0684	0.1741	641	0.1347	20954	X-RAY DIFFRACTION	100
4.0684-28.8141	0.1642	643	0.1403	21471	X-RAY DIFFRACTION	100

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	0.2305	0.2131	0.113	0.6689	-0.3604	1.0917	-0.0621	0.0551	-0.0196	-0.0054	-0.1011	0.1003	-0.1224	0.2039	0.1173	0.1745	-0.0317	0.016	0.1902	0.0039	0.1489	3.9045	35.513	4.0168
2	0.7823	0.1236	0.3998	0.3635	0.1567	0.332	-0.0906	0.0268	0.1731	0.0831	-0.0619	-0.0965	-0.3687	0.1962	0.0882	0.232	-0.0551	-0.0129	0.2059	-0.0006	0.1652	6.7029	41.7417	3.5499
3	0.1944	0.0251	0.3025	0.7563	0.1477	0.7707	-0.0116	0.1522	-0.0097	-0.1451	0.0054	-0.0678	-0.0995	0.2839	0.0023	0.1544	-0.0342	0.0349	0.2135	-0.0129	0.154	8.1302	29.2384	-7.2175
4	0.4672	0.1671	0.6573	0.7615	-0.1142	1.279	0.0206	0.0213	-0.0784	0.0302	0.0071	-0.0533	-0.024	0.1474	-0.0204	0.1498	-0.0237	0.0036	0.1511	0.0016	0.1476	-0.0689	25.6536	4.1703
5	0.5505	-0.0079	0.1962	0.0363	-0.0738	0.2246	-0.1152	-0.068	-0.0444	0.1109	0.0706	0.0028	-0.1178	-0.0316	0.0175	0.2042	0.0165	0.0017	0.1234	-0.0024	0.1569	-18.5835	26.533	-4.6599
6	1.107	-0.2356	0.4585	0.7857	-0.0733	0.2669	0.1068	-0.4131	0.0405	0.2036	-0.0497	0.0211	-0.1171	-0.1858	-0.0512	0.2576	0.0504	0.0212	0.2062	-0.0191	0.1571	-28.1379	34.528	2.8764
7	0.2456	0.0722	0.3889	0.5433	0.0588	0.6619	0.026	0.0008	-0.0769	-0.0983	-0.0315	-0.0491	-0.1129	-0.0733	0.0009	0.1508	0.0065	0.0037	0.11	-0.0084	0.1105	-15.1066	28.7053	-13.4282
8	0.6094	0.0976	-0.0788	0.3603	0.1053	0.7391	-0.0143	-0.1499	0.239	-0.082	0.0769	-0.0273	-0.3773	-0.0242	-0.0605	0.2521	0.0185	0.0065	0.1122	0.0004	0.1442	-20.9136	40.5721	-10.7992
9	0.7409	-0.0822	0.357	0.5229	0.2753	0.4943	-0.0345	0.2806	-0.2608	-0.0782	0.051	-0.0203	0.0082	0.1134	-0.026	0.1837	0.0346	0.0312	0.2208	-0.0537	0.1851	1.46	14.9853	-48.3665
10	0.7718	0.4262	-1.0165	1.7417	0.1193	2.0374	0.0597	0.0404	-0.4637	0.0643	-0.0767	-0.3638	0.2898	0.5158	-0.0338	0.1885	0.091	0.0277	0.253	-0.0766	0.3682	7.5409	10.5939	-45.8891
11	0.5847	0.2164	0.0816	0.7027	0.2086	1.047	0.0807	-0.0675	0.0071	0.0273	-0.0339	-0.2174	-0.1315	0.37	-0.0499	0.1765	-0.0121	0.0195	0.243	-0.0166	0.2258	4.6077	23.6161	-36.4323
12	1.2975	-0.024	-0.5901	1.0645	0.2454	0.9766	0.1298	0.2991	0.0086	-0.2162	-0.0631	-0.1549	-0.1703	0.1555	-0.0752	0.2134	0.0141	0.0375	0.1929	-0.018	0.1552	-3.323	26.3623	-46.9697
13	0.433	-0.0642	-0.1083	0.1574	0.1469	0.1754	-0.0947	0.0732	0.0593	-0.231	0.0579	0.0311	0.0085	-0.011	0.0429	0.2296	0.0185	-0.0044	0.121	-0.008	0.1625	-20.0317	24.5305	-35.8053
14	1.0862	0.3299	-0.0462	0.102	-0.0502	0.4151	0.098	0.252	-0.3328	-0.0433	-0.0385	0.0693	0.0577	-0.1588	-0.0427	0.2241	0.023	-0.0385	0.1677	-0.0617	0.2138	-32.2592	15.2459	-41.8567
15	0.1829	-0.0455	-0.044	0.0432	0.0479	0.0393	0.0252	-0.0434	-0.007	0.0396	-0.0312	-0.0795	-0.0621	-0.0058	-0.0052	0.1612	0.0148	-0.006	0.1045	-0.0207	0.126	-15.7382	22.2607	-28.1467
16	0.4939	0.014	0.3974	0.0338	0.0112	0.3485	0.0847	-0.0862	-0.2407	0.1525	0.0451	-0.0513	0.2597	0.0396	-0.134	0.2159	0.0229	-0.0281	0.1214	-0.0287	0.2239	-21.6649	10.0202	-29.1568
17	0.1705	0.0382	0.2502	0.3242	0.0926	0.5022	-0.0908	-0.3771	-0.2708	0.0603	-0.0089	0.2028	0.0634	-0.3164	0.0448	0.2	0.0084	0.0417	0.3995	0.1145	0.2929	-53.4764	14.1664	9.5249
18	1.3354	0.0119	-0.7278	0.0109	-0.1495	2.2557	-0.0246	-0.0347	-1.1888	0.0609	-0.0979	0.1599	0.3109	-0.5891	0.1076	0.3596	-0.0583	0.0763	0.3915	0.1545	0.5682	-55.3597	5.6912	6.9502
19	0.4647	-0.545	-0.018	0.9115	-0.1936	0.7905	0.0616	0.0612	-0.2494	-0.0521	-0.0147	0.325	-0.0838	-0.5134	-0.0693	0.1485	0.039	0.0214	0.391	0.071	0.2942	-58.5699	21.1309	-1.8632
20	1.1314	0.0874	-0.4009	1.2477	-0.1749	0.9635	0.0408	-0.2312	-0.067	0.2645	-0.0005	0.1947	-0.1544	-0.1524	-0.0536	0.2401	0.0533	0.0633	0.284	0.0396	0.191	-47.2852	27.0663	5.4115
21	0.5188	0.4189	-0.1091	0.3623	-0.097	0.3125	0.0151	-0.0782	-0.2775	-0.0152	0.0296	0.0175	0.0541	-0.0327	-0.0317	0.2046	0.0039	-0.0156	0.1268	0.0288	0.1562	-22.1544	17.951	-7.0396
22	0.8317	-0.333	0.0562	0.207	0.0706	0.6835	0.0965	-0.3219	-0.1902	0.007	-0.0511	-0.0284	-0.1049	0.0386	-0.0186	0.1863	0.0102	-0.0098	0.1562	0.0662	0.2013	-19.9618	15.481	2.237
23	0.8456	-0.0309	0.1699	0.2068	0.226	0.3634	-0.0076	-0.0506	-0.0669	-0.0383	-0.0344	0.0666	-0.025	-0.1054	0.0252	0.1356	0.0295	0.009	0.1339	0.0191	0.1252	-36.7311	21.7906	-11.4588
24	0.8323	-0.0093	-0.07	0.1053	-0.1016	0.7678	-0.0527	0.0566	-0.1454	-0.0917	0.1845	0.103	0.3208	0.0257	-0.1091	0.1719	-0.0003	-0.0299	0.1207	0.0346	0.2124	-30.586	9.9262	-10.3026
25	0.3168	0.0477	0.0063	0.3488	0.1932	0.7536	0.0608	0.0965	-0.022	0.1333	-0.033	0.0045	0.0983	-0.3717	-0.0083	0.1809	0.0697	-0.0068	0.2863	-0.0067	0.164	-56.9659	34.3369	-43.4842
26	0.5896	-0.0513	0.1282	0.7342	-0.0625	0.5655	0.0448	0.1536	0.1017	-0.1181	-0.1255	0.2884	-0.3597	-0.337	0.031	0.2315	0.1379	-0.0094	0.2606	0.0052	0.1699	-61.4933	39.8483	-41.4719
27	0.363	-0.1067	-0.108	0.8754	0.019	0.5328	0.0068	-0.0451	-0.0968	0.0891	0.0141	0.0966	-0.0682	-0.303	-0.02	0.1664	0.0461	0.0041	0.2707	0.0163	0.1978	-60.1355	26.7065	-31.8932
28	0.5473	-0.3844	0.2009	0.4533	0.218	0.7693	0.0514	0.1927	-0.1411	-0.0255	-0.0033	0.0508	-0.0536	-0.1736	-0.0455	0.1846	0.0529	-0.0378	0.2252	-0.0162	0.1752	-52.6303	24.663	-43.6937
29	0.6167	-0.2199	0.1128	0.0744	-0.0467	0.028	-0.0967	0.0075	-0.1217	-0.1892	0.0442	-0.0404	-0.0668	0.0063	0.0388	0.1947	0.0405	-0.0082	0.0927	-0.0124	0.1212	-36.6595	24.548	-34.9003
30	1.3656	0.4514	0.0006	0.5498	0.0458	0.1538	0.1577	0.2754	0.1296	-0.1396	-0.0554	-0.0354	-0.1082	0.089	-0.0927	0.2619	0.0435	0.0071	0.1695	0.0072	0.1558	-22.1551	33.9008	-42.0681
31	0.5967	-0.0408	-0.1088	0.5303	-0.0786	0.4309	0.0057	-0.0515	0.0066	-0.0403	-0.0358	-0.0251	-0.0736	-0.0614	0.0431	0.1774	0.0383	-0.0083	0.1335	-0.0027	0.1343	-36.621	29.7825	-27.3366
32	0.7122	0.0114	0.0481	0.4824	0.1126	1.5367	-0.0944	0.0327	0.1099	0.2557	0.1312	0.0897	-0.4784	0.0171	-0.0507	0.258	0.0611	0.0132	0.1204	-0.0073	0.1442	-32.3257	40.3101	-28.7664
33	0.4183	-0.0897	0.053	0.5746	-0.2049	0.4581	-0.1231	0.0022	-0.105	-0.0143	0.0478	0.1866	-0.1122	-0.0861	0.0435	0.1353	0.0506	-0.024	0.2537	0.0119	0.1887	-65.1547	25.97	-64.2401
34	0.5966	-0.1308	-0.4171	0.6684	0.2856	1.018	-0.1675	-0.0964	0.1233	0.0782	-0.0838	0.3819	-0.3582	-0.7232	0.1523	0.1426	0.0764	-0.0292	0.3767	-0.0226	0.266	-71.747	27.595	-64.073
35	0.9722	-0.1227	-0.2565	0.5487	-0.2081	0.9781	-0.0706	0.082	0.1298	-0.2328	0.096	0.0258	-0.4498	-0.1701	0.0195	0.2853	0.0505	-0.0472	0.2263	0.0096	0.2024	-60.5754	32.125	-75.2217
36	0.5739	0.1735	-0.2679	0.5409	0.4278	1.0341	-0.0558	-0.0901	0.0275	-0.012	0.0632	0.0386	-0.1122	-0.071	0.0072	0.1604	0.025	-0.0219	0.2243	-0.0094	0.1902	-54.7753	23.8284	-64.7829
37	0.1923	-0.3257	0.0019	0.5773	0.0846	0.151	-0.0353	-0.0523	-0.073	-0.0325	0.0414	-0.0719	-0.0271	-0.0745	0.0072	0.1042	-0.0213	0.0002	0.1962	-0.0016	0.1505	-51.3247	9.4393	-74.7978
38	0.2407	-0.2024	0.3506	0.6697	-0.1478	0.543	-0.1021	-0.0678	-0.1126	0.1462	0.1337	0.2687	0.1073	-0.1612	-0.0414	0.1143	-0.0241	0.0169	0.267	0.0187	0.2452	-58.8414	-7.283	-69.1101
39	0.2702	-0.2613	0.284	1.272	0.1047	0.6261	-0.0286	0.0851	-0.0528	-0.2379	-0.0331	0.1387	-0.1035	-0.1403	0.0536	0.1198	-0.0195	-0.007	0.1976	-0.0017	0.1287	-55.66	9.807	-83.3088
40	0.0613	0.1072	-0.1492	0.7312	0.0325	1.3514	0.0274	0.094	-0.1116	-0.0461	-0.1033	0.3274	0.0736	-0.5658	0.0931	0.086	-0.0398	-0.0361	0.2862	-0.0003	0.2059	-66.1536	1.7672	-81.0348
41	0.2963	-0.042	-0.227	0.1899	0.4338	1.0304	-0.0351	-0.0327	0.0615	0.1307	-0.0198	-0.0782	0.2026	0.0656	0.0268	0.1373	0.0496	-0.0079	0.1362	0.0065	0.1187	-36.559	62.7388	-23.8403
42	0.1999	0.1417	0.3464	0.7685	-0.2063	1.0841	-0.0114	0.1773	-0.0495	0.0287	-0.0588	-0.489	0.1998	0.4536	0.0671	0.1486	0.087	-0.0339	0.2671	0.0118	0.2397	-28.0674	61.8865	-27.6879
43	1.078	-0.1413	0.2026	0.4516	0.2647	0.4325	0.0491	0.0936	-0.1084	-0.0929	-0.0011	0.0232	0.1865	0.0562	-0.0364	0.1867	0.0732	0.0035	0.1324	-0.0048	0.1598	-43.4207	58.0816	-35.8439
44	0.5472	-0.1497	0.1035	0.2749	-0.3497	0.5804	-0.0077	-0.0439	-0.0031	0.0188	-0.036	0.0423	0.0175	0.0191	0.0386	0.1688	0.041	-0.001	0.1349	0.0083	0.1672	-47.8381	66.787	-25.1237
45	0.0429	-0.1404	-0.0031	0.4275	0.0271	-0.0053	0.0288	-0.0441	-0.0491	0.0579	-0.083	-0.099	-0.0146	0.0302	0.0526	0.1104	0.0385	-0.0016	0.1543	-0.004	0.1504	-49.538	81.6931	-34.9317
46	0.1724	-0.0883	-0.2315	1.0585	-0.254	0.7237	0.0308	-0.0545	-0.003	0.2446	-0.0281	-0.2388	-0.097	0.087	-0.0062	0.1137	0.0181	-0.0378	0.1451	-0.006	0.1909	-40.4223	97.2875	-29.4881
47	0.0768	-0.0953	0.1472	0.2812	0.0175	0.4547	-0.0051	0.1019	-0.0082	-0.1005	-0.0305	-0.1059	0.0143	0.1163	0.0336	0.0984	0.0396	-0.0032	0.1366	0.0058	0.1387	-42.7826	81.7333	-43.0318
48	0.8166	0.9809	-1.0057	2.7767	-0.0452	7.408	0.2016	-0.1835	-0.111	-0.0361	0.2194	-0.0787	-0.5132	0.9944	-0.27	0.1475	0.0077	0.0353	0.2484	0.0005	0.2189	-34.3396	94.2745	-43.2452
49	0.2045	0.418	0.1914	0.8764	0.3623	0.6574	0.6518	-0.0488	-0.6453	1.1024	-0.1283	-0.6941	0.6365	-0.0693	-0.4846	0.8508	-0.0218	-0.322	0.351	0.1817	0.4011	4.3786	62.6264	-28.8567
50	2.8636	0.1586	0.5343	0.7657	1.6109	3.633	0.4699	-0.0185	-0.938	1.0528	0.1035	-0.4892	1.5443	0.2754	-0.773	0.9222	0.1868	-0.3028	0.3008	0.1434	0.5741	6.0341	54.4063	-32.3728
51	1.3141	-0.0969	-0.3419	2.0188	0.6307	0.3034	0.0396	0.1552	-0.5886	0.2483	-0.0469	-0.5051	0.5753	0.4109	0.0001	0.5817	0.0872	-0.0896	0.3472	0.0354	0.3854	-0.2175	59.8147	-44.1453
52	0.9978	0.3058	0.2895	1.4999	0.0204	0.3749	0.2207	-0.2905	-0.3971	0.5823	-0.1521	-0.106	0.5377	-0.1188	-0.0656	0.6016	-0.0902	-0.0316	0.3698	0.1019	0.2657	-7.1535	64.8775	-34.8409
53	0.0527	0.0469	-0.0328	0.4028	0.1283	0.0938	0.0927	-0.1278	-0.0105	0.3719	-0.0265	-0.0109	0.0489	0.0612	-0.0685	0.2686	0.0103	-0.0265	0.3305	0.0183	0.1363	2.0875	86.7665	-42.7592
54	0.6526	0.5819	0.2694	2.7365	-0.6687	0.4849	0.087	-0.3272	0.0105	0.9027	0.013	-0.1623	-0.0787	0.0114	-0.0142	0.3395	-0.0277	-0.1125	0.4176	-0.0079	0.1367	10.4206	92.8746	-34.0796
55	0.3837	0.1168	-0.1924	0.4643	0.0609	0.6965	-0.0087	-0.0599	-0.0424	0.204	-0.0503	-0.0415	0.2132	0.0132	0.0376	0.2356	0.0394	-0.0336	0.2663	0.019	0.1552	0.9423	79.7384	-49.3053
56	0.1766	-0.1531	-0.3973	1.597	-0.423	1.4547	0.3233	0.0778	-0.0772	0.2109	-0.1851	-0.469	0.0097	0.8169	-0.0162	0.2103	0.0762	-0.0817	0.3976	0.0044	0.2229	13.8024	82.4832	-47.2109
57	0.1533	-0.2617	0.0119	0.5606	-0.2989	0.6547	-0.0232	-0.0418	-0.0233	0.3259	-0.0071	0.1924	-0.3984	0.0724	0.0022	0.3724	-0.0069	0.0633	0.1586	-0.036	0.1719	-7.9371	30.1163	-68.7225
58	0.2062	-0.2056	-0.3079	0.2053	0.3001	1.3295	-0.1048	-0.1224	0.0395	0.1591	0.044	0.4958	-0.5598	0.1204	-0.1182	0.3859	0.0655	0.0975	0.2445	-0.0275	0.2974	-16.3006	32.4893	-72.3263
59	0.811	-0.1935	-0.2725	0.2611	-0.0883	0.9018	-0.019	-0.0177	0.1197	-0.0703	0.0611	-0.0133	-0.4306	0.08	-0.0356	0.3856	-0.046	0.035	0.1468	-0.0229	0.173	-1.4229	33.4862	-80.6786
60	0.3506	-0.3034	-0.3553	0.99	0.5351	0.6842	-0.0687	-0.1583	0.0666	0.145	0.1349	-0.0119	-0.1269	0.1914	-0.0547	0.2965	-0.0736	0.0138	0.2142	-0.0563	0.1623	2.8605	25.3411	-71.3437
61	0.0113	0.0644	0.0688	0.3651	0.2506	0.6676	-0.0197	-0.0934	-0.0264	0.0751	0.0177	-0.0613	-0.069	0.0025	0.0032	0.1822	-0.0308	0.008	0.2025	-0.0144	0.1542	1.2021	9.1119	-80.3803
62	0.4221	0.2441	-0.0584	1.5148	-0.0772	0.4895	0.0284	-0.085	0.0302	0.4088	0.0625	0.2161	0.127	-0.1347	-0.0638	0.2067	-0.043	0.0547	0.2456	0.0125	0.1861	-10.5604	-4.3633	-74.7422
63	0.2145	-0.1264	-0.1443	0.5091	0.131	0.2542	-0.0626	-0.1296	0.0597	0.0929	0.0114	-0.0035	-0.0574	0.0713	0.0269	0.1625	-0.0346	0.0157	0.1601	-0.0118	0.1458	-1.9923	11.3123	-88.6889
64	0.2427	0.0848	-0.0809	0.7712	0.1148	0.415	0.0909	0.1295	0.0699	-0.1148	-0.1587	0.2064	0.0554	-0.3081	0.0671	0.1328	-0.0276	0.0301	0.2172	-0.0061	0.1689	-14.5623	6.3088	-87.2971

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:19)
2	X-RAY DIFFRACTION	2	(chain A and resid 20:46)
3	X-RAY DIFFRACTION	3	(chain A and resid 47:111)
4	X-RAY DIFFRACTION	4	(chain A and resid 112:157)
5	X-RAY DIFFRACTION	5	(chain A and resid 158:198)
6	X-RAY DIFFRACTION	6	(chain A and resid 199:227)
7	X-RAY DIFFRACTION	7	(chain A and resid 228:268)
8	X-RAY DIFFRACTION	8	(chain A and resid 269:287)
9	X-RAY DIFFRACTION	9	(chain B and resid 2:32)
10	X-RAY DIFFRACTION	10	(chain B and resid 33:58)
11	X-RAY DIFFRACTION	11	(chain B and resid 59:109)
12	X-RAY DIFFRACTION	12	(chain B and resid 110:157)
13	X-RAY DIFFRACTION	13	(chain B and resid 158:196)
14	X-RAY DIFFRACTION	14	(chain B and resid 197:227)
15	X-RAY DIFFRACTION	15	(chain B and resid 228:266)
16	X-RAY DIFFRACTION	16	(chain B and resid 267:287)
17	X-RAY DIFFRACTION	17	(chain C and resid 2:31)
18	X-RAY DIFFRACTION	18	(chain C and resid 32:46)
19	X-RAY DIFFRACTION	19	(chain C and resid 47:111)
20	X-RAY DIFFRACTION	20	(chain C and resid 112:175)
21	X-RAY DIFFRACTION	21	(chain C and resid 176:196)
22	X-RAY DIFFRACTION	22	(chain C and resid 197:227)
23	X-RAY DIFFRACTION	23	(chain C and resid 228:266)
24	X-RAY DIFFRACTION	24	(chain C and resid 267:286)
25	X-RAY DIFFRACTION	25	(chain D and resid 1:19)
26	X-RAY DIFFRACTION	26	(chain D and resid 20:54)
27	X-RAY DIFFRACTION	27	(chain D and resid 55:111)
28	X-RAY DIFFRACTION	28	(chain D and resid 112:157)
29	X-RAY DIFFRACTION	29	(chain D and resid 158:193)
30	X-RAY DIFFRACTION	30	(chain D and resid 194:222)
31	X-RAY DIFFRACTION	31	(chain D and resid 223:268)
32	X-RAY DIFFRACTION	32	(chain D and resid 269:287)
33	X-RAY DIFFRACTION	33	(chain E and resid 1:19)
34	X-RAY DIFFRACTION	34	(chain E and resid 20:46)
35	X-RAY DIFFRACTION	35	(chain E and resid 47:111)
36	X-RAY DIFFRACTION	36	(chain E and resid 112:157)
37	X-RAY DIFFRACTION	37	(chain E and resid 158:193)
38	X-RAY DIFFRACTION	38	(chain E and resid 194:227)
39	X-RAY DIFFRACTION	39	(chain E and resid 228:268)
40	X-RAY DIFFRACTION	40	(chain E and resid 269:287)
41	X-RAY DIFFRACTION	41	(chain F and resid 2:30)
42	X-RAY DIFFRACTION	42	(chain F and resid 31:46)
43	X-RAY DIFFRACTION	43	(chain F and resid 47:111)
44	X-RAY DIFFRACTION	44	(chain F and resid 112:157)
45	X-RAY DIFFRACTION	45	(chain F and resid 158:193)
46	X-RAY DIFFRACTION	46	(chain F and resid 194:227)
47	X-RAY DIFFRACTION	47	(chain F and resid 228:282)
48	X-RAY DIFFRACTION	48	(chain F and resid 283:287)
49	X-RAY DIFFRACTION	49	(chain G and resid 3:24)
50	X-RAY DIFFRACTION	50	(chain G and resid 25:60)
51	X-RAY DIFFRACTION	51	(chain G and resid 61:79)
52	X-RAY DIFFRACTION	52	(chain G and resid 80:163)
53	X-RAY DIFFRACTION	53	(chain G and resid 164:197)
54	X-RAY DIFFRACTION	54	(chain G and resid 198:227)
55	X-RAY DIFFRACTION	55	(chain G and resid 228:267)
56	X-RAY DIFFRACTION	56	(chain G and resid 268:286)
57	X-RAY DIFFRACTION	57	(chain H and resid 2:30)
58	X-RAY DIFFRACTION	58	(chain H and resid 31:46)
59	X-RAY DIFFRACTION	59	(chain H and resid 47:106)
60	X-RAY DIFFRACTION	60	(chain H and resid 107:157)
61	X-RAY DIFFRACTION	61	(chain H and resid 158:193)
62	X-RAY DIFFRACTION	62	(chain H and resid 194:227)
63	X-RAY DIFFRACTION	63	(chain H and resid 228:266)
64	X-RAY DIFFRACTION	64	(chain H and resid 267:287)

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