3DKL

Crystal structure of phosphorylated mimic form of human NAMPT complexed with benzamide and phosphoribosyl pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.08090
Spacegroup name	P 1 21 1
Unit cell lengths	61.127, 106.589, 83.240
Unit cell angles	90.00, 96.78, 90.00

Refinement procedure

Resolution	28.560 - 1.890
R-factor	0.179
Rwork	0.177
R-free	0.21400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3dhf
RMSD bond length	0.019
RMSD bond angle	1.693
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.890	4.090	1.890
Rmerge	0.082	0.054	0.358
Number of reflections	81779
<I/σ(I)>	7.1
Completeness [%]	97.2	99.7	82
Redundancy	3.9	4.1	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	200mM NaCl, 100mM Tris-HCl, 15% PEG 3350, 20% Glycerol, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K