5C37

Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	94.080, 80.520, 96.530
Unit cell angles	90.00, 116.90, 90.00

Refinement procedure

Resolution	47.000 - 2.300
R-factor	0.2112
Rwork	0.210
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vz9
RMSD bond length	0.003
RMSD bond angle	0.740
Data reduction software	XDS (January 30, 2009)
Data scaling software	XSCALE (January 30, 2009)
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.000	47.000	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.057	0.024	0.620
Rmeas	0.068	0.028	0.744
Total number of observations	191546
Number of reflections	56916	677	4061
<I/σ(I)>	13.89	41.67	1.99
Completeness [%]	99.1	97.1	97
Redundancy	3.4		3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	PEG3350, Tris, KCl