PDB-4ywe: Crystal Structure of a Putative Aldehyde Dehydrogenase from Burkh...

ID or keywords:

Entry

Database: PDB / ID: 4ywe

Title

Crystal Structure of a Putative Aldehyde Dehydrogenase from Burkholderia cenocepacia

Components

Putative aldehyde dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor / metal ion binding
Similarity search - Function

Biological species

Burkholderia cenocepacia (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.15 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: to be published
Title: Crystal Structure of a Putative Aldehyde Dehydrogenase from Burkholderia cenocepacia
Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) / Dranow, D.M. / Lorimer, D. / Edwards, T.E.

History

Deposition	Mar 20, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 8, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Source and taxonomy Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / entity_src_gen / pdbx_initial_refinement_model / pdbx_prerelease_seq / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity_src_gen.pdbx_alt_source_flag / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _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.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_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4ywe.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb4ywe.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	4ywe.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/yw/4ywe ftp://data.pdbj.org/pub/pdb/validation_reports/yw/4ywe	HTTPS FTP

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Related structure data

Related structure data	4o6rC 1o04S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4pxl-1 6c43-1 3k2w-1 2w8r-2 4pz2-d 5izd-2 4dal-4 5izd-1 4v6h-6 4oub-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-BuceA.00020.c

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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: Putative aldehyde dehydrogenase

B: Putative aldehyde dehydrogenase

C: Putative aldehyde dehydrogenase

D: Putative aldehyde dehydrogenase

E: Putative aldehyde dehydrogenase

F: Putative aldehyde dehydrogenase

G: Putative aldehyde dehydrogenase

H: Putative aldehyde dehydrogenase

hetero molecules

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

1

A: Putative aldehyde dehydrogenase

B: Putative aldehyde dehydrogenase

C: Putative aldehyde dehydrogenase

D: Putative aldehyde dehydrogenase

hetero molecules

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

2

E: Putative aldehyde dehydrogenase

F: Putative aldehyde dehydrogenase

G: Putative aldehyde dehydrogenase

H: Putative aldehyde dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	85.320, 93.070, 139.430
Angle α, β, γ (deg.)	89.120, 78.550, 89.850
Int Tables number	1
Space group name H-M	P1

#1: Protein	Putative aldehyde dehydrogenase Mass: 51430.008 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610) (bacteria) Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610 Gene: BCAL2623 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4E8B7
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Ca
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3216 / 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: 2.64 Å³/Da / Density % sol: 53.36 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: BuceA.00020.c.B1.PS01773 at 20mg/ml mixed 1:1 with Morpheus(A6): 10% PEG-8000, 20% EG, 0.1M MOPS/ HEPES-Na, pH=7.5, 0.03M each MgCl2, CaCl2, cryoprotected with 20%EG

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-D / Wavelength: 0.97872 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Apr 17, 2013 / Details: Beryllium Lenses

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2.15→50 Å / Num. obs: 224700 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / B_iso Wilson estimate: 18.76 Å² / R_merge F obs: 0.992 / R_merge(I) obs: 0.121 / R_rim(I) all: 0.14 / Χ²: 0.961 / Net I/σ(I): 9.72 / Num. measured all: 885748

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
2.15-2.21	3.9	0.831	0.461	3.3	65466	16906	16454	0.533	97.3
2.21-2.27		0.858	0.409	3.7	63730	16459	16026	0.473	97.4
2.27-2.33		0.893	0.348	4.34	62427	16093	15709	0.402	97.6
2.33-2.4		0.908	0.318	4.68	60285	15544	15178	0.368	97.6
2.4-2.48		0.924	0.285	5.25	58840	15153	14826	0.329	97.8
2.48-2.57		0.945	0.241	6.03	56602	14571	14276	0.279	98
2.57-2.67		0.957	0.204	7.09	54819	14124	13847	0.236	98
2.67-2.78		0.964	0.178	7.88	52606	13523	13285	0.206	98.2
2.78-2.9		0.973	0.146	9.36	50531	13015	12806	0.169	98.4
2.9-3.04		0.982	0.121	10.72	48369	12462	12278	0.14	98.5
3.04-3.21		0.987	0.101	12.27	45801	11804	11636	0.118	98.6
3.21-3.4		0.989	0.084	14.22	43444	11209	11070	0.098	98.8
3.4-3.63		0.992	0.073	15.97	40394	10433	10310	0.085	98.8
3.63-3.93		0.993	0.066	17.06	37833	9792	9690	0.077	99
3.93-4.3		0.993	0.063	17.99	34749	9006	8914	0.073	99
4.3-4.81		0.993	0.06	18.85	31349	8130	8063	0.069	99.2
4.81-5.55		0.993	0.064	17.69	27772	7199	7143	0.075	99.2
5.55-6.8		0.993	0.065	17.12	23458	6031	6005	0.076	99.6
6.8-9.62		0.996	0.056	19.41	17965	4686	4662	0.065	99.5
9.62-50		0.995	0.052	20.28	9308	2561	2522	0.061	98.5

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX	(phenix.refine: dev_1932)	refinement
PDB_EXTRACT	3.15	data extraction
XDS		data reduction
BALBES		phasing
ARP		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1O04

1o04

Resolution: 2.15→19.948 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 24.78 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2427	11351	5.06 %
R_work	0.1979	213020	-
obs	0.2002	224371	98.24 %

Solvent computation

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

Displacement parameters

B_iso max: 91.24 Å² / B_iso mean: 25.489 Å² / B_iso min: 2.32 Å²

Refinement step

Cycle: final / Resolution: 2.15→19.948 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28029	0	83	3216	31328
B_iso mean	-	-	38.82	30.14	-
Num. residues	-	-	-	-	3806

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	28932
X-RAY DIFFRACTION	f_angle_d	0.615	39441
X-RAY DIFFRACTION	f_chiral_restr	0.03	4387
X-RAY DIFFRACTION	f_plane_restr	0.003	5303
X-RAY DIFFRACTION	f_dihedral_angle_d	10.411	10296

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.1499-2.1743	0.3449	398	0.2609	6975	7373	97
2.1743-2.1998	0.3053	346	0.2526	7035	7381	97
2.1998-2.2266	0.3101	397	0.2532	7025	7422	98
2.2266-2.2548	0.3257	377	0.2519	7080	7457	97
2.2548-2.2844	0.2919	351	0.2365	7024	7375	98
2.2844-2.3157	0.2893	371	0.2311	7120	7491	98
2.3157-2.3487	0.2788	430	0.2301	6950	7380	98
2.3487-2.3837	0.2824	430	0.2307	7060	7490	98
2.3837-2.4209	0.2941	395	0.2322	6989	7384	98
2.4209-2.4605	0.2775	400	0.2265	7055	7455	98
2.4605-2.5028	0.2702	360	0.2225	7082	7442	98
2.5028-2.5483	0.288	333	0.2277	7100	7433	98
2.5483-2.5972	0.269	339	0.2139	7209	7548	98
2.5972-2.6501	0.2682	376	0.2166	7086	7462	98
2.6501-2.7076	0.2675	362	0.2145	7033	7395	98
2.7076-2.7704	0.2801	362	0.2088	7146	7508	98
2.7704-2.8395	0.2515	394	0.2115	7154	7548	98
2.8395-2.916	0.2481	400	0.2043	7080	7480	99
2.916-3.0016	0.2604	379	0.2091	7134	7513	98
3.0016-3.0981	0.2655	349	0.2066	7143	7492	99
3.0981-3.2084	0.2619	413	0.206	7101	7514	99
3.2084-3.3363	0.2414	321	0.1991	7176	7497	99
3.3363-3.4874	0.2349	376	0.1865	7128	7504	99
3.4874-3.6701	0.2281	379	0.1799	7178	7557	99
3.6701-3.8985	0.2151	358	0.1769	7182	7540	99
3.8985-4.1969	0.1789	413	0.1638	7130	7543	99
4.1969-4.6145	0.1781	396	0.1497	7128	7524	99
4.6145-5.2715	0.1911	387	0.1542	7199	7586	99
5.2715-6.6013	0.1974	409	0.1721	7167	7576	99
6.6013-19.949	0.1823	350	0.1644	7151	7501	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	0.7105	-0.2093	0.1486	0.7637	0.0082	0.5013	0.082	0.147	-0.0935	-0.3074	0.0578	-0.0269	0.0417	0.0373	-0.0918	0.2311	-0.0068	-0.0072	0.187	-0.0379	0.1098	98.6497	82.9898	-21.7888
2	0.6232	-0.148	0.0487	1.0588	-0.2709	0.6343	0.0218	0.0219	-0.1786	-0.0692	0.0864	-0.037	0.1303	0.0764	-0.0999	0.1436	0.0113	-0.0306	0.1486	-0.0334	0.1628	106.7554	69.7222	-6.3634
3	1.1554	-1.0743	0.3525	2.6663	-1.1934	0.8862	0.039	-0.1232	-0.0601	-0.1755	0.0186	-0.0798	0.1956	-0.059	-0.0388	0.0998	-0.0153	-0.0122	0.1065	-0.0098	0.0927	96.3996	85.692	-3.1418
4	0.9028	0.103	-0.1163	0.6641	0.0131	0.456	0.0012	-0.369	0.1321	0.1277	0.0394	-0.0457	-0.0189	0.0908	-0.0459	0.1464	0.0542	0.011	0.2969	-0.0399	0.1263	108.5541	101.3799	14.4335
5	0.8367	0.1193	-0.1015	0.7396	-0.1689	0.4567	-0.0466	0.0006	0.1928	0.0483	0.0335	0.0347	0.0001	0.1069	0.0157	0.0976	0.0077	-0.0193	0.1618	-0.045	0.1927	108.366	108.1272	-2.944
6	1.1633	0.1867	0.1258	0.8087	-0.0117	0.7478	-0.026	0.0781	0.4476	-0.0048	0.0567	0.0028	-0.0653	0.1075	-0.0171	0.1218	0.0062	0.0392	0.1344	0.0169	0.2979	109.3545	123.0202	-9.4082
7	1.0131	0.3158	-0.4774	1.6405	-1.4246	1.4167	-0.0285	-0.0673	0.1554	0.0792	0.1075	-0.0782	-0.1082	-0.0692	-0.0556	0.0846	-0.0079	0.0044	0.1117	-0.0272	0.1156	97.4397	99.3021	-1.2008
8	0.6607	0.31	-0.5978	0.8777	-0.6194	0.8162	0.1187	-0.0406	0.1214	0.143	-0.0148	0.1907	-0.187	-0.154	-0.1964	0.353	0.148	0.1296	0.5442	0.0203	0.2579	60.2908	109.2575	31.8497
9	0.7257	0.0067	-0.4741	0.3505	0.1816	0.411	0.0426	-0.3218	0.1396	0.1507	0.108	0.0386	-0.135	-0.0552	-0.1447	0.2012	0.0856	0.0245	0.3938	0.0007	0.1877	73.9665	104.5258	24.3659
10	0.3293	0.2173	-0.0835	0.4306	-0.1872	0.3279	-0.0168	-0.2481	0.0073	0.0423	0.0716	0.0753	0.0009	-0.1344	-0.0971	0.1624	0.0583	0.0434	0.3552	0.1006	0.148	68.4279	96.7073	16.4399
11	0.4822	0.0898	-0.4032	0.2245	-0.1041	0.747	0.0187	-0.1853	-0.1223	0.111	0.0817	0.1449	0.0596	-0.3345	-0.0073	0.2319	-0.0036	0.0316	0.517	0.19	0.2809	62.7878	75.3385	33.2391
12	2.4904	-0.6243	-1.0803	1.5849	1.3876	1.6021	-0.0949	-0.0508	-0.1444	-0.0753	0.1319	0.098	0.1914	-0.2233	-0.0224	0.174	-0.033	-0.0222	0.3195	0.1516	0.2447	72.1458	69.4032	15.1891
13	0.9276	0.3935	-0.3816	2.3484	-1.0457	0.5142	-0.0701	-0.2099	-0.0624	0.1567	0.1792	0.0892	0.0002	-0.0678	-0.082	0.1211	0.0113	-0.0037	0.2109	0.0413	0.1303	75.1866	90.94	8.3985
14	0.4998	-1.3809	0.9816	3.8812	-2.8308	2.1412	0.1129	-0.1776	-0.4003	-0.1308	0.1875	0.4011	0.2648	-0.427	-0.2777	0.3461	-0.1073	-0.2157	0.3426	0.1536	0.5257	48.7489	80.2545	-19.5457
15	0.7254	-0.2072	0.2708	0.5603	-0.1572	0.3307	0.0443	-0.0791	-0.2051	-0.0762	0.1007	0.1814	0.0964	-0.1726	-0.0912	0.1447	-0.0373	-0.0259	0.2026	0.0806	0.1989	63.8572	88.4936	-12.1482
16	0.8941	-0.0293	0.3863	1.1444	0.2223	0.969	-0.0196	-0.0087	0.07	-0.0447	0.0715	0.1149	-0.0189	-0.147	-0.0342	0.0931	0.0284	0.0217	0.1949	0.0691	0.1664	58.7185	114.8231	-19.1803
17	0.7621	-0.662	0.0584	2.065	-0.7097	0.2958	0.0234	-0.0922	-0.0356	0.0188	0.161	0.1761	-0.053	-0.17	-0.1342	0.1188	-0.0144	0.0138	0.2138	0.0444	0.1299	73.1081	96.4059	-4.0979
18	0.2043	-0.1833	-0.2793	0.3351	0.5363	0.8918	0.051	0.0733	-0.0144	-0.0903	-0.1024	-0.0923	-0.0921	0.0063	-0.1362	0.3276	-0.1091	0.0724	0.689	0.0377	0.2212	109.1647	65.5731	38.8882
19	0.5036	-0.0614	-0.1895	0.3789	0.0874	0.3337	-0.0157	0.3105	0.093	-0.1085	0.0832	-0.0263	-0.0766	0.1414	-0.0601	0.1552	-0.0691	0.0136	0.3812	-0.0151	0.1153	99.2277	59.5442	52.0516
20	0.0495	0.0102	0.1283	0.1992	-0.0788	0.418	-0.0874	0.186	-0.2873	-0.1496	-0.0137	0.0039	0.187	0.0257	0.0121	0.2769	-0.0547	0.0686	0.46	-0.2482	0.3733	98.8653	30.494	45.2039
21	0.2664	0.1033	-0.4708	0.2551	-0.1663	1.4046	-0.1099	0.0888	-0.0908	-0.1117	0.0793	-0.1119	0.1664	0.1216	0.0896	0.3073	-0.0745	0.1164	0.6334	-0.1779	0.2994	109.3976	39.0155	34.1186
22	0.3588	-0.1989	0.056	0.8014	0.4088	0.5497	-0.0594	0.3132	-0.1778	-0.2183	0.0055	-0.0413	0.0777	0.0843	-0.2327	0.3589	0.0127	0.129	0.6549	-0.2368	0.3753	109.6275	31.8523	37.0899
23	1.6919	-0.5568	-1.2467	0.3175	0.0148	2.0824	-0.1041	0.0895	-0.4751	-0.015	0.1568	-0.1489	0.3133	0.23	0.0825	0.2017	-0.0017	0.0307	0.2513	-0.1398	0.3367	97.7344	25.6124	55.0357
24	0.9612	-0.3124	-0.1751	1.9096	0.6392	0.2192	-0.0196	0.2361	-0.1038	-0.1246	0.2018	-0.1347	-0.0071	0.1346	-0.1092	0.1352	-0.0107	0.0175	0.2447	-0.0529	0.1211	94.593	46.8549	62.0946
25	1.2353	0.9052	0.7437	1.342	1.0894	0.8835	0.2052	0.2491	-0.4073	0.0533	-0.0682	-0.2394	0.2071	0.2583	-0.3788	0.3446	0.1234	-0.2266	0.4441	-0.1318	0.4364	121.0027	35.85	89.8882
26	0.4248	-0.109	-0.0113	0.6717	0.3486	0.1879	0.1162	0.0546	-0.2457	0.1884	0.0634	-0.2877	0.2025	0.2338	-0.0803	0.2315	0.0549	-0.0828	0.2156	-0.0628	0.2698	107.9829	36.3677	87.4798
27	0.7274	0.169	0.062	0.6902	0.1467	0.3137	0.0853	0.0107	-0.2034	0.1349	0.0844	-0.1897	0.1997	0.1574	-0.1438	0.1754	0.0309	-0.0428	0.2006	-0.0784	0.1752	102.8306	41.1892	81.105
28	0.4792	0.1359	0.0862	0.6392	0.0854	0.4105	-0.0149	0.0757	-0.0719	0.0756	0.0394	-0.023	-0.006	0.1067	-0.0157	0.1002	0.0031	-0.0195	0.2514	-0.0773	0.1561	109.5436	60.954	86.1185
29	0.8606	-0.5945	0.4963	1.065	-0.2131	0.8791	0.0528	0.1404	0.009	0.0618	0.0399	-0.3203	-0.0264	0.3232	-0.0125	0.1375	-0.0125	-0.0313	0.3304	-0.0747	0.2196	120.3053	68.3854	91.7467
30	3.2591	-0.3004	0.0613	2.0754	-0.8144	1.0312	-0.0669	0.1711	0.3128	-0.1783	0.1849	0.1608	0.0281	0.0126	-0.1155	0.1055	-0.0373	0.0006	0.1858	-0.0254	0.1512	99.9337	74.0077	80.819
31	0.9889	0.9519	-0.0434	2.9561	1.082	0.6181	0.0374	0.0067	0.0095	0.1074	0.0456	-0.1636	0.0374	0.09	-0.0377	0.0969	0.0091	-0.0017	0.154	-0.0141	0.0963	96.6458	51.9268	74.7657
32	0.6139	0.188	-0.0756	0.5717	0.0806	0.5492	0.062	-0.2072	-0.1273	0.2829	-0.0065	0.0031	0.0441	-0.0408	-0.027	0.2523	0.0163	0.0004	0.2412	0.0632	0.1081	69.5057	34.4745	95.5936
33	0.7984	0.1905	0.0526	0.762	0.0196	0.5605	-0.0201	-0.0481	-0.1814	0.0883	0.0607	-0.0187	0.0757	-0.0468	-0.0334	0.1261	0.0039	0.0035	0.1268	0.0126	0.118	66.8179	34.6932	80.5173
34	1.1292	0.3001	-0.2947	1.3233	0.1724	1.3515	-0.0102	-0.0944	-0.2751	0.1301	0.0224	0.1781	0.2813	-0.1477	-0.0443	0.2326	-0.0595	0.0001	0.1479	0.043	0.2785	56.2731	14.0928	77.5433
35	1.0909	0.084	-0.0496	1.0673	0.0283	1.5729	-0.0813	0.238	-0.1827	-0.2451	0.0956	-0.1271	-0.0153	-0.0559	-0.0364	0.2017	-0.0324	0.0023	0.1796	-0.0815	0.1556	68.3123	24.62	59.1858
36	1.2117	0.7154	0.414	1.9034	1.1235	0.9642	-0.0339	0.0044	-0.1636	0.0029	0.1174	-0.0373	0.1314	0.0492	-0.0642	0.0995	-0.0242	-0.008	0.0929	0.0039	0.0948	73.2697	41.2512	73.4732
37	1.5917	0.0554	-0.2818	1.4558	0.3681	1.3172	-0.1033	0.5989	0.1389	-0.2291	-0.014	0.0193	-0.0647	-0.1626	0.111	0.1493	-0.0325	0.0011	0.3878	0.0767	0.1946	47.187	61.9101	51.32
38	1.4121	0.0362	-0.0743	0.5876	0.0606	0.3591	-0.044	0.3178	0.0421	-0.1985	0.0827	0.1115	0.057	-0.1086	0.0347	0.1723	-0.0739	-0.0408	0.3283	0.0157	0.0989	53.6313	51.8446	52.9182
39	0.9302	0.0317	0.0833	0.6811	-0.0191	0.6356	-0.0746	0.3443	0.1346	-0.0771	0.0577	0.0491	-0.0134	0.04	-0.0021	0.1564	-0.0473	0.0133	0.2479	0.0531	0.1254	71.8612	57.8787	58.0618
40	0.911	-0.1488	-0.1334	0.295	0.2024	0.5736	-0.0804	0.1678	0.2058	-0.0446	0.0716	0.0404	-0.0207	-0.1208	0.0059	0.1295	-0.0194	-0.0041	0.1955	0.0466	0.1244	59.5522	60.5934	65.4688
41	0.3592	0.2339	0.0507	0.371	0.3879	0.5866	0.0715	-0.0031	0.5185	-0.0709	-0.0357	0.072	-0.1145	-0.0353	0.2962	0.2196	-0.0088	-0.0147	0.1644	-0.0605	0.6531	57.5374	82.1081	76.9145
42	0.8172	0.4799	-0.2368	0.6966	-0.0391	0.7324	0.0311	-0.0861	0.5166	0.0004	0.0471	0.1987	-0.112	0.0134	0.0376	0.1596	0.0431	0.0177	0.2091	-0.1138	0.5753	53.4772	81.0108	78.3377
43	1.0107	-0.2445	-0.0567	0.2976	-0.0077	0.2309	-0.0734	-0.254	0.244	0.0617	-0.0879	0.0607	0.0088	-0.109	-0.1824	0.1057	0.0002	0.047	0.1912	-0.1272	0.3192	69.0853	72.9532	87.742
44	2.0565	1.1278	1.1386	2.7844	1.854	2.3042	0.0628	-0.2448	0.306	0.0207	0.0216	-0.0257	0.0734	0.1149	-0.0671	0.1274	0.0203	0.047	0.1578	-0.0414	0.1641	74.7779	66.6886	80.0701
45	2.2729	-1.6255	-0.6895	3.4287	1.5791	0.8113	-0.1271	0.1034	-0.0286	0.2155	-0.0179	0.1913	0.0984	0.0333	0.1288	0.1233	0.0016	0.0067	0.1414	0.0026	0.0474	72.3597	45.977	69.3234

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 139 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 140 through 427 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 428 through 479 )	A
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 4 through 215 )	B
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 216 through 284 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 285 through 427 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 428 through 479 )	B
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 4 through 29 )	C
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 30 through 119 )	C
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 120 through 284 )	C
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 285 through 385 )	C
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 386 through 427 )	C
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 428 through 479 )	C
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 4 through 29 )	D
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 30 through 284 )	D
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 285 through 427 )	D
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 428 through 479 )	D
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 4 through 29 )	E
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 30 through 241 )	E
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 242 through 308 )	E
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 309 through 341 )	E
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 342 through 385 )	E
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 386 through 427 )	E
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 428 through 479 )	E
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 4 through 29 )	F
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 30 through 95 )	F
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 96 through 208 )	F
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 209 through 325 )	F
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 326 through 385 )	F
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 386 through 427 )	F
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 428 through 479 )	F
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 4 through 119 )	G
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 120 through 308 )	G
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 309 through 385 )	G
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 386 through 427 )	G
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 428 through 479 )	G
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 4 through 29 )	H
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 30 through 62 )	H
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 63 through 139 )	H
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 140 through 284 )	H
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 285 through 341 )	H
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 342 through 385 )	H
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 386 through 417 )	H
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 418 through 451 )	H
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 452 through 479 )	H

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