4WQ6
The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2012-03-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97922 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.621, 106.839, 83.086 |
| Unit cell angles | 90.00, 96.64, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.720 |
| R-factor | 0.1643 |
| Rwork | 0.163 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dhf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.021 |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.720 |
| Number of reflections | 25523 |
| <I/σ(I)> | 14.1 |
| Completeness [%] | 0.9 |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 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 |
