4LVB

Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2012-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979450
Spacegroup name	P 1 21 1
Unit cell lengths	60.612, 106.681, 83.142
Unit cell angles	90.00, 96.39, 90.00

Refinement procedure

Resolution	82.630 - 1.836
R-factor	0.1772
Rwork	0.175
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.039
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.630	1.846
High resolution limit [Å]	1.836	1.836
Number of reflections	90042
Completeness [%]	98.3	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	292	0.2uL + 0.2uL drops containing 6mg/mL Nampt, 0.1M Sodium phosphate, 25-29% polyethylene glycol 3350, 0.2M NaCl, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 292K