4LVB
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2012-04-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979450 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.612, 106.681, 83.142 |
| Unit cell angles | 90.00, 96.39, 90.00 |
Refinement procedure
| Resolution | 82.630 - 1.836 |
| R-factor | 0.1772 |
| Rwork | 0.175 |
| R-free | 0.21540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.039 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.630 | 1.846 |
| High resolution limit [Å] | 1.836 | 1.836 |
| Number of reflections | 90042 | |
| Completeness [%] | 98.3 | 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, pH 8.6, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
