5UPF

Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53

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	2012
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	61.104, 106.578, 83.337
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	24.740 - 1.690
R-factor	0.217
Rwork	0.215
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gvj
RMSD bond length	0.010
RMSD bond angle	1.030
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]	82.740	1.695
High resolution limit [Å]	1.690	1.690
Rmerge	0.111	0.655
Rmeas	0.132	0.749
Rpim	0.072	0.437
Total number of observations	339858
Number of reflections	109884
<I/σ(I)>	9.7	2.1
Completeness [%]	92.8	75.2
Redundancy	3.1	2.5
CC(1/2)	0.982	0.789

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