4LWW
Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2013-05-30 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.426, 106.287, 83.049 |
Unit cell angles | 90.00, 96.45, 90.00 |
Refinement procedure
Resolution | 46.254 - 1.641 |
R-factor | 0.155 |
Rwork | 0.154 |
R-free | 0.17940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dhf |
RMSD bond length | 0.006 |
RMSD bond angle | 1.070 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.700 |
High resolution limit [Å] | 1.640 | 1.640 |
Number of reflections | 125879 | |
Completeness [%] | 99.4 | 98.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING 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 compound, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 292K |