4O17

Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	93
Detector technology	CCD
Collection date	2013-02-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	60.163, 106.432, 83.479
Unit cell angles	90.00, 96.64, 90.00

Refinement procedure

Resolution	39.742 - 1.820
R-factor	0.2117
Rwork	0.210
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.066
Data reduction software	HKL-2000
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	1.890
High resolution limit [Å]	1.820	1.820
Number of reflections	93025
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	292	0.1M Sodium phosphate, pH 8.6, 25% polyethylene glycol 3350, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 292K