4K6F

X-ray crystal structure of a putative Acetoacetyl-CoA reductase from Burkholderia cenocepacia bound to the co-factor NADP

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 21 21 21
Unit cell lengths	66.740, 101.330, 134.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 1.500
R-factor	0.1676
Rwork	0.165
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k6c
RMSD bond length	0.009
RMSD bond angle	1.409
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]	47.415		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.063	0.023	0.546
Number of reflections	145003	1764	10555
<I/σ(I)>	19.78	56.1	3.71
Completeness [%]	99.1	97.2	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	JCSG+ G4: 0.1 M TRIS-HCl, 200 mM trimethylamine N-oxide, 20% PEG 2000 MME , pH 8.50, VAPOR DIFFUSION, SITTING DROP, temperature 289K