4LWW

Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	93
Detector technology	CCD
Collection date	2013-05-30
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	60.426, 106.287, 83.049
Unit cell angles	90.00, 96.45, 90.00

Refinement procedure

Resolution	46.254 - 1.641
R-factor	0.155
Rwork	0.154
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dhf
RMSD bond length	0.006
RMSD bond angle	1.070
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.640	1.640
Number of reflections	125879
Completeness [%]	99.4	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, 1mM compound, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 292K