4YWE

Crystal Structure of a Putative Aldehyde Dehydrogenase from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	85.320, 93.070, 139.430
Unit cell angles	89.12, 78.55, 89.85

Refinement procedure

Resolution	19.948 - 2.150
R-factor	0.2002
Rwork	0.198
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o04
RMSD bond length	0.002
RMSD bond angle	0.615
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: dev_1932))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.121	0.052	0.461
Rmeas	0.140	0.061	0.533
Total number of observations	885748
Number of reflections	224700	2522	16454
<I/σ(I)>	9.72	20.28	3.3
Completeness [%]	98.3	98.5	97.3
Redundancy	3.9		3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	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