4LTS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	93
Detector technology	CCD
Collection date	2012-11-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98400
Spacegroup name	P 1 21 1
Unit cell lengths	60.782, 106.314, 82.940
Unit cell angles	90.00, 96.55, 90.00

Refinement procedure

Resolution	46.416 - 1.692
R-factor	0.1582
Rwork	0.157
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dhf
RMSD bond length	0.009
RMSD bond angle	1.195
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	114791
Completeness [%]	99.8	99.9

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