5UPE

Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	61.073, 106.448, 83.109
Unit cell angles	90.00, 96.63, 90.00

Refinement procedure

Resolution	28.260 - 1.930
R-factor	0.189
Rwork	0.187
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gvj
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS ((VERSION May 1))
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.550	1.940
High resolution limit [Å]	1.930	1.933
Rmerge	0.102	0.865
Rmeas	0.122	0.787
Rpim	0.066	0.417
Number of reflections	78276
<I/σ(I)>	8.9	1.5
Completeness [%]	99.3	97.7
Redundancy	3.3	3.4
CC(1/2)	0.995	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	25% PEG 3350, 0.2 M ammonium sulfate, and 0.1 M HEPES, pH 7.5