4K6C

X-ray crystal structure of a putative Acetoacyl-CoA reductase from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 31 2 1
Unit cell lengths	84.480, 84.480, 143.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.280 - 1.850
R-factor	0.1615
Rwork	0.160
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gk3
RMSD bond length	0.019
RMSD bond angle	1.835
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.027	0.011	0.550
Number of reflections	50126	619	3498
<I/σ(I)>	42.02	132.08	3.87
Completeness [%]	97.9	93.6	93.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	Morpheus A3: 0.06M magnesium chloride, 0.06M calcium chloride, 0.1M imidazole/MES pH 6.50, 30% glycerol/PEG-4000, VAPOR DIFFUSION, SITTING DROP, temperature 289K