7PPG

CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH COMPOUND 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	82.956, 106.180, 121.340
Unit cell angles	90.00, 96.53, 90.00

Refinement procedure

Resolution	48.590 - 2.130
R-factor	0.2553
Rwork	0.253
R-free	0.30250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gvj
RMSD bond length	0.007
RMSD bond angle	1.422
Data reduction software	XDS (VERSION January 10, 2014)
Data scaling software	pointless (version 1.9.12)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.590	2.260
High resolution limit [Å]	2.130	2.130
Rmeas	0.151	0.570
Number of reflections	114934	18131
<I/σ(I)>	6.89	2.2
Completeness [%]	98.0	96.1
Redundancy	2.67	2.7
CC(1/2)	0.994	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	293	1 microliter of protein mixed with 1 microliter of reservoir buffer (27-31% PEG 3350 (w/v), 200 mM NaCl, 100 mM sodium dihydrogen phosphate pH 7.6) incubated for 5 min, then streak seeded (with crystals obtained previously under identical conditions). Ligand added prior to crystallization (2 MILLIMOLAR FROM 100 MILLIMOLAR STOCK IN DMSO) and incubated for 1.5 h at 277 K. CRYO BUFFER consisted of RESERVOIR supplemented WITH 2 MILLIMOLAR INHIBITOR AND 15% ETHYLENGLYCOL