4N9E
Fragment-based Design of 3-Aminopyridine-derived Amides as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2012-11-15 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 1.1272 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.459, 106.401, 83.092 |
Unit cell angles | 90.00, 96.52, 90.00 |
Refinement procedure
Resolution | 34.858 - 1.720 |
R-factor | 0.1553 |
Rwork | 0.153 |
R-free | 0.18860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.182 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.976 | 1.780 |
High resolution limit [Å] | 1.720 | 1.720 |
Number of reflections | 110902 | |
Completeness [%] | 100.0 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 292 | crystals were grown from 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 |