4L4L

Structural Analysis of a Phosphoribosylated Inhibitor in Complex with Human Nicotinamide Phosphoribosyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	93
Detector technology	CCD
Collection date	2012-11-15
Detector	RAYONIX MX-300
Wavelength(s)	1.12719
Spacegroup name	P 1 21 1
Unit cell lengths	60.215, 106.857, 83.021
Unit cell angles	90.00, 96.53, 90.00

Refinement procedure

Resolution	39.850 - 2.122
R-factor	0.1891
Rwork	0.187
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.833
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	2.200
High resolution limit [Å]	2.120	2.120
Number of reflections	58463
Completeness [%]	99.3	98.7
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING 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 ligand compound, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 292K, VAPOR DIFFUSION, SITTING DROP