PDB-4weo: Crystal Structure of a Putative acetoin(Diacetyl) Reductase Burkh...

ID or keywords:

Entry

Database: PDB / ID: 4weo

Title

Crystal Structure of a Putative acetoin(Diacetyl) Reductase Burkholderia cenocepacia

Components

Putative acetoin(Diacetyl) reductase

Keywords

OXIDOREDUCTASE / SSGCID / Burkholderia cenocepacia / reductase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

acetoin dehydrogenase / fatty acid elongation / oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Similarity search - Function

Biological species

Burkholderia cenocepacia (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.85 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: to be published
Title: Crystal Structure of a Putative acetoin(Diacetyl) Reductase Burkholderia cenocepacia
Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) / Dranow, D.M. / Fairman, J.W. / Lorimer, D. / Edwards, T.E.

History

Deposition	Sep 10, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 24, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Derived calculations / Other ...Derived calculations / Other / Refinement description / Source and taxonomy Category: entity_src_gen / pdbx_database_status ...entity_src_gen / pdbx_database_status / pdbx_struct_oper_list / software Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / refine_hist / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _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_symmetry / _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_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4weo.cif.gz	368.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4weo.ent.gz	300.8 KB	Display	PDB format
PDBx/mmJSON format	4weo.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/we/4weo ftp://data.pdbj.org/pub/pdb/validation_reports/we/4weo	HTTPS FTP

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Related structure data

Related structure data	2uvdS S: Starting model for refinement
Similar structure data	6ixm-d 4o6v-d 3u5t-3 3enn-d 6rx5-d 4rf5-1 3wtb-1 6tq8-d 1zk3-2 3woh-1 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-BuceA.00010.q

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (3) #216 - Dec 2017 Biodegradable Plastic similarity (3) #77 - May 2006 Glucose Oxidase similarity (2) #90 - Jun 2007 Fatty Acid Synthase similarity (2)

Deposited unit

A: Putative acetoin(Diacetyl) reductase

B: Putative acetoin(Diacetyl) reductase

C: Putative acetoin(Diacetyl) reductase

D: Putative acetoin(Diacetyl) reductase

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	155.710, 85.490, 76.520
Angle α, β, γ (deg.)	90.00, 92.27, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	B-408- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A
2	1	1	CHAIN B
3	1	1	CHAIN C
4	1	1	CHAIN D

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Putative acetoin(Diacetyl) reductase Mass: 28308.238 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia cenocepacia (bacteria) Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610 Gene: budC, BCAL1912 / Plasmid: BuceA.00010.q.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4EAZ8, acetoin dehydrogenase

#1: Protein

Putative acetoin(Diacetyl) reductase

Mass: 28308.238 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Burkholderia cenocepacia (bacteria)
Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610
Gene: budC, BCAL1912 / Plasmid: BuceA.00010.q.B1 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4EAZ8, acetoin dehydrogenase

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Non-polymers , 5 types, 763 molecules

#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 750 / 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: 2.25 Å³/Da / Density % sol: 45.26 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop Details: JCSG+(B8): 10% PEG-8000, 0.1M Tris base/HCl, pH=7.0, 0.2M MgCl2, cryo protected with 25% EG; BuceA.00010.q.B1.PS01731 at 19.4 mg/ml, tray 24028 PH range: 7

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.97624 Å
Detector	Type: RAYONIX MX-300 / Detector: CCD / Date: Aug 21, 2014 / Details: Bimorph K-B pair
Radiation	Monochromator: Kohzu / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97624 Å / Relative weight: 1
Reflection	Resolution: 1.85→50 Å / Num. obs: 84056 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / B_iso Wilson estimate: 15.54 Å² / R_merge(I) obs: 0.082 / Net I/σ(I): 13.57
Reflection shell	Resolution: 1.85→1.9 Å / R_merge(I) obs: 0.563 / Mean I/σ(I) obs: 2.92 / % possible all: 97.5

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE: DEV_1769)	refinement
XDS		data reduction
PDB_EXTRACT	3.15	data extraction
XSCALE		data scaling
BALBES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2UVD

2uvd

Resolution: 1.85→37.46 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 18.3 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.19	3750	4.66 %
R_work	0.154	-	-
obs	0.156	80438	94.1 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 21.13 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→37.46 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6889	0	47	750	7686

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	7049
X-RAY DIFFRACTION	f_angle_d	0.961	9572
X-RAY DIFFRACTION	f_dihedral_angle_d	11.92	2444
X-RAY DIFFRACTION	f_chiral_restr	0.042	1154
X-RAY DIFFRACTION	f_plane_restr	0.005	1261

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type
1	1	A	4171	X-RAY DIFFRACTION	POSITIONAL
1	2	B	4171	X-RAY DIFFRACTION	POSITIONAL
1	3	C	4171	X-RAY DIFFRACTION	POSITIONAL
1	4	D	4171	X-RAY DIFFRACTION	POSITIONAL

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 (%)
1.85-1.8735	0.2607	113	0.1962	2521	X-RAY DIFFRACTION	85
1.8735-1.8981	0.2568	164	0.2072	2567	X-RAY DIFFRACTION	86
1.8981-1.9241	0.2256	127	0.1896	2584	X-RAY DIFFRACTION	87
1.9241-1.9516	0.2545	148	0.1873	2651	X-RAY DIFFRACTION	89
1.9516-1.9807	0.2131	127	0.1814	2668	X-RAY DIFFRACTION	89
1.9807-2.0117	0.2306	132	0.1714	2737	X-RAY DIFFRACTION	90
2.0117-2.0447	0.2005	130	0.1657	2727	X-RAY DIFFRACTION	92
2.0447-2.0799	0.1914	92	0.1635	2812	X-RAY DIFFRACTION	92
2.0799-2.1178	0.202	125	0.1622	2809	X-RAY DIFFRACTION	93
2.1178-2.1585	0.1963	137	0.1605	2813	X-RAY DIFFRACTION	94
2.1585-2.2025	0.2114	129	0.1501	2859	X-RAY DIFFRACTION	94
2.2025-2.2504	0.2154	112	0.1518	2895	X-RAY DIFFRACTION	95
2.2504-2.3028	0.1942	133	0.1472	2846	X-RAY DIFFRACTION	95
2.3028-2.3603	0.1764	138	0.1509	2870	X-RAY DIFFRACTION	95
2.3603-2.4241	0.2104	113	0.1528	2893	X-RAY DIFFRACTION	96
2.4241-2.4955	0.2154	147	0.1477	2883	X-RAY DIFFRACTION	95
2.4955-2.576	0.1831	140	0.15	2899	X-RAY DIFFRACTION	97
2.576-2.668	0.1813	135	0.1492	2949	X-RAY DIFFRACTION	97
2.668-2.7748	0.1884	141	0.1581	2950	X-RAY DIFFRACTION	97
2.7748-2.9011	0.2026	147	0.1568	2909	X-RAY DIFFRACTION	98
2.9011-3.054	0.214	152	0.1535	2989	X-RAY DIFFRACTION	98
3.054-3.2452	0.165	131	0.1528	2943	X-RAY DIFFRACTION	98
3.2452-3.4956	0.1761	186	0.1457	2956	X-RAY DIFFRACTION	98
3.4956-3.8471	0.1727	175	0.133	2989	X-RAY DIFFRACTION	99
3.8471-4.403	0.1773	144	0.1361	2984	X-RAY DIFFRACTION	98
4.403-5.5444	0.1665	170	0.1419	2985	X-RAY DIFFRACTION	99
5.5444-37.47	0.1649	162	0.1706	3000	X-RAY DIFFRACTION	97

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	1.7595	0.3159	0.4397	3.1087	-0.4889	3.1765	-0.1071	-0.1338	0.3806	0.0387	0.0565	0.1706	-0.1993	-0.2728	0.0216	0.1657	0.0632	-0.0374	0.1427	-0.0433	0.2334	9.8127	25.8159	17.3389
2	1.1664	-0.1997	-0.1865	4.228	-0.4102	1.4515	0.086	-0.0372	0.1833	0.4378	-0.0259	0.6734	-0.2829	-0.3759	0.1946	0.3535	0.1764	-0.0426	0.3913	-0.2155	0.4926	3.1889	31.5585	23.0724
3	3.6061	3.953	0.1121	8.0256	0.5444	0.8449	-0.0068	-0.2301	0.5202	-0.4473	-0.1349	0.7373	-0.1958	-0.193	0.0869	0.2007	0.0909	-0.0354	0.2549	-0.0288	0.292	1.1036	23.5836	15.6087
4	1.1198	-0.1554	-0.0842	1.1262	-0.2673	0.9544	-0.1064	-0.1132	0.1445	0.1138	0.0427	0.2005	-0.1655	-0.2657	0.0428	0.1322	0.0325	-0.0126	0.1918	-0.0501	0.1993	3.6216	14.2948	17.2148
5	0.6295	0.7853	-0.7195	3.9224	-3.5251	5.2853	0.0269	-0.017	0.0407	0.0473	-0.0021	0.2381	-0.1841	-0.2265	-0.0403	0.0827	0.0262	-0.0222	0.1855	-0.0248	0.2063	4.5614	8.8528	13.0546
6	0.557	0.0603	0.2909	1.5275	-1.4024	4.4302	0.0187	-0.0202	0.0128	0.0798	-0.0023	0.1128	-0.1015	-0.0229	-0.0251	0.0506	0.0066	0.0035	0.0963	-0.0028	0.1063	14.3861	6.7755	17.8634
7	1.2332	0.3757	1.1509	1.2096	0.2531	1.8132	0.0652	-0.1516	0.0705	0.134	-0.0683	0.1175	-0.0122	-0.2563	-0.0249	0.112	0.002	0.0093	0.1371	-0.0222	0.1308	19.2774	14.7179	24.0973
8	1.7638	0.1103	0.5487	0.7371	-0.2297	8.462	0.018	-0.0401	0.0345	0.0674	-0.0057	-0.0183	-0.0092	-0.1507	-0.0495	0.0724	-0.0122	-0.0112	0.0764	-0.0212	0.1156	24.5171	11.1526	18.2872
9	1.7928	-0.0579	-1.0845	3.5991	-0.4149	2.0691	0.0359	0.0817	-0.5489	0.0356	0.013	0.1787	0.3653	-0.288	-0.0518	0.2238	-0.0977	-0.0073	0.1656	0.0003	0.2743	9.9261	-25.8643	18.4081
10	2.2447	-2.1037	-0.9975	2.3018	0.3874	1.3554	0.1597	0.2469	-0.7548	-0.8362	0.0819	0.7351	0.509	-0.5831	-0.1476	0.4621	-0.2226	-0.0463	0.3723	-0.076	0.4959	4.2726	-31.8615	12.0515
11	2.8373	-2.2758	0.386	2.2625	0.2213	1.3504	-0.1644	-0.0135	-0.6672	0.4119	0.1183	0.8018	0.3667	-0.5414	0.0334	0.2618	-0.1436	0.062	0.363	-0.0217	0.3601	1.0667	-23.7148	19.329
12	1.1227	0.4658	0.0411	1.1889	-0.0628	0.5546	-0.0479	-0.0649	-0.2062	-0.0603	0.0396	0.2036	0.2808	-0.4431	-0.0089	0.1737	-0.0718	0.0312	0.2534	-0.0227	0.245	3.6387	-14.4029	17.9797
13	1.7001	-1.1503	0.9773	4.1748	-3.2942	4.5867	0.0437	-0.1386	-0.1077	0.1487	0.0314	0.3806	0.0572	-0.2852	-0.1095	0.1145	-0.0528	0.0195	0.2172	-0.015	0.1977	4.0165	-8.8575	21.8938
14	1.2525	0.7287	-1.2799	3.8512	-3.9049	6.9091	-0.0227	-0.0613	-0.0641	-0.085	-0.0809	-0.0168	0.2511	-0.0053	0.1341	0.0977	-0.0028	0.0009	0.1041	-0.0118	0.1036	15.7235	-8.5889	15.7502
15	1.5354	-0.8267	-0.1945	1.7827	-0.4314	0.943	-0.0011	-0.1625	-0.0601	0.1009	0.0493	0.1915	0.1446	-0.0338	-0.0556	0.0886	-0.0338	0.0125	0.1038	-0.0023	0.1218	14.587	-7.771	23.3467
16	4.6687	-4.085	1.7976	4.9765	-3.2487	5.6099	0.4508	0.6132	0.0038	-0.5824	-0.3105	0.4046	0.0758	-1.2359	-0.0456	0.3072	0.0653	-0.042	0.4204	-0.0928	0.2168	17.7378	-10.0928	-0.5362
17	1.616	-0.0119	-0.8675	1.1277	0.1296	5.1478	0.0215	0.0287	-0.0673	-0.0493	-0.0023	0.0517	0.1998	-0.2217	-0.0182	0.0754	0.0078	-0.0018	0.0804	0.0007	0.1142	23.3367	-15.7184	15.0783
18	2.0164	-0.5949	0.2172	1.4404	-0.7146	2.2143	0.0311	-0.0418	-0.0942	0.0366	-0.0102	-0.0382	0.1858	0.1315	-0.0285	0.1571	0.0348	0.0048	0.082	0.0134	0.1017	44.0989	-27.0465	25.0461
19	1.7216	2.297	-0.6032	6.3505	-1.4022	1.3649	-0.079	0.0584	-0.2563	0.0327	-0.0124	-0.7259	0.2277	0.2403	0.0526	0.1873	0.0633	0.0033	0.1485	0.0215	0.1443	51.5562	-23.4292	21.8935
20	0.7451	-0.4453	-0.0692	3.0063	1.352	1.2847	-0.0051	0.0449	-0.0309	0.1129	0.0281	-0.1664	0.1633	0.1949	-0.0327	0.1137	0.0166	-0.0019	0.1391	0.0341	0.1076	48.5379	-11.9326	19.3358
21	1.2306	-1.456	-1.519	1.7538	2.1752	5.276	-0.0505	0.0441	-0.0439	0.189	-0.1066	0.166	0.1651	-0.0456	0.157	0.0952	-0.0283	0.0016	0.1006	0.0204	0.0999	36.562	-8.7601	22.2717
22	0.7009	0.3739	0.3118	1.1078	1.0003	1.405	0.0203	0.0735	-0.0401	0.0265	-0.0141	-0.0208	0.1242	0.0657	-0.0011	0.0987	0.014	-0.0044	0.0799	0.0125	0.0902	37.8018	-8.4558	15.2372
23	5.75	3.3317	1.7375	6.5346	1.9814	7.3854	0.3181	-0.6337	0.4578	1.0198	-0.2578	-0.3175	-0.3734	0.6554	-0.089	0.4151	-0.0952	-0.021	0.3666	-0.003	0.2679	35.3038	-7.2821	39.8863
24	1.2391	-0.606	-0.5884	1.5978	0.4299	3.265	-0.0278	-0.0328	-0.0311	0.1543	0.0095	0.039	0.1218	-0.036	0.0219	0.0885	-0.0211	-0.0013	0.0766	0.0133	0.1052	28.9798	-14.8345	24.362
25	4.0842	0.5259	0.701	2.1142	-1.3778	3.4923	0.0369	-0.1259	0.2908	0.1027	0.0192	-0.0591	-0.2257	0.0706	-0.0881	0.1308	-0.0663	-0.0229	0.0697	0.0281	0.1055	41.6725	25.8297	18.3658
26	2.3202	-0.2259	-0.5376	1.7717	-0.0632	2.761	-0.0213	0.0484	0.0837	0.0174	0.0221	-0.0499	-0.1636	0.1806	0.009	0.1666	-0.041	-0.0137	0.1033	0.0142	0.1164	45.6906	27.2058	11.6438
27	3.0015	-2.6511	0.9597	7.1105	-1.6453	1.7885	-0.0771	-0.071	0.1594	0.2683	0.0499	-0.5687	-0.1982	0.2416	0.0112	0.1657	-0.0718	-0.0126	0.1698	0.0152	0.1101	51.5912	23.5169	17.4457
28	1.0056	0.3333	-0.0379	2.1967	0.1433	0.4014	-0.0109	-0.0469	0.0532	-0.1438	-0.0162	-0.1245	-0.2107	0.1498	0.0178	0.1329	-0.0286	0.0009	0.1479	0.0314	0.0917	48.8069	14.2741	17.5608
29	0.707	-0.1003	-0.1181	1.1461	0.6604	1.5239	0.0258	-0.0334	0.0036	0.0212	-0.0542	-0.0401	-0.063	0.0407	0.0179	0.0983	-0.0102	-0.006	0.0852	0.0195	0.088	41.2372	8.83	20.9927
30	7.6346	2.4413	1.2378	6.3281	-1.1787	3.1898	0.1313	0.6507	-0.5305	-0.6788	-0.2291	-0.4532	0.361	0.7268	-0.0051	0.3649	0.0698	-0.004	0.311	0.0047	0.2297	37.59	7.2989	-1.9687
31	1.2551	0.4563	0.5084	1.326	0.8747	4.6832	0.0584	0.0759	0.0086	-0.118	0.0335	-0.0453	-0.147	-0.0651	-0.052	0.1104	0.0053	-0.0015	0.0677	0.0112	0.1043	30.6468	18.0425	9.8194
32	2.0136	0.2351	0.7678	0.0879	-0.346	5.4506	0.0244	-0.0535	-0.0264	-0.016	-0.0075	0.0272	-0.0556	-0.061	-0.0257	0.0745	0.0109	-0.0055	0.0574	0.0096	0.0963	27.8707	11.0362	17.1461

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 3 THROUGH 40 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 41 THROUGH 54 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 55 THROUGH 67 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 68 THROUGH 104 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 105 THROUGH 133 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 134 THROUGH 173 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 174 THROUGH 240 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 241 THROUGH 258 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 3 THROUGH 40 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 41 THROUGH 54 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 55 THROUGH 67 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 68 THROUGH 104 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 105 THROUGH 133 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 134 THROUGH 153 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 154 THROUGH 186 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 187 THROUGH 219 )
17	X-RAY DIFFRACTION	17	CHAIN 'B' AND (RESID 220 THROUGH 258 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 3 THROUGH 54 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 55 THROUGH 67 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 68 THROUGH 133 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 134 THROUGH 153 )
22	X-RAY DIFFRACTION	22	CHAIN 'C' AND (RESID 154 THROUGH 186 )
23	X-RAY DIFFRACTION	23	CHAIN 'C' AND (RESID 187 THROUGH 219 )
24	X-RAY DIFFRACTION	24	CHAIN 'C' AND (RESID 220 THROUGH 258 )
25	X-RAY DIFFRACTION	25	CHAIN 'D' AND (RESID 3 THROUGH 17 )
26	X-RAY DIFFRACTION	26	CHAIN 'D' AND (RESID 18 THROUGH 54 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 55 THROUGH 67 )
28	X-RAY DIFFRACTION	28	CHAIN 'D' AND (RESID 68 THROUGH 104 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 105 THROUGH 186 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 187 THROUGH 219 )
31	X-RAY DIFFRACTION	31	CHAIN 'D' AND (RESID 220 THROUGH 240 )
32	X-RAY DIFFRACTION	32	CHAIN 'D' AND (RESID 241 THROUGH 258 )

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