4N9B

Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	93
Detector technology	CCD
Collection date	2012-04-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.977408
Spacegroup name	P 1 21 1
Unit cell lengths	60.132, 106.313, 83.264
Unit cell angles	90.00, 96.27, 90.00

Refinement procedure

Resolution	46.126 - 2.859
R-factor	0.2365
Rwork	0.234
R-free	0.28440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dhf
RMSD bond length	0.002
RMSD bond angle	0.585
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.850	2.850
Number of reflections	24001
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	292	crystals were grown from 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