4M6Q

Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

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	2012-10-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.999993
Spacegroup name	P 1 21 1
Unit cell lengths	60.355, 107.016, 82.844
Unit cell angles	90.00, 96.56, 90.00

Refinement procedure

Resolution	65.239 - 2.406
R-factor	0.1753
Rwork	0.173
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.839
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]	65.239	2.414
High resolution limit [Å]	2.406	2.406
Number of reflections	40096
Completeness [%]	98.8	100

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, followed by in-situ adduct formation , pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 292K