4JNM

Discovery of Potent and Efficacious Urea-containing Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors with Reduced CYP2C9 Inhibition Properties

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2012-10-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	60.440, 106.323, 82.824
Unit cell angles	90.00, 96.34, 90.00

Refinement procedure

Resolution	38.383 - 2.200
R-factor	0.2031
Rwork	0.201
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.695
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.149
Number of reflections	49268
<I/σ(I)>		2.1
Completeness [%]	93.2	62.2
Redundancy	3.3	2.2

Crystallization Conditions

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