5UPE
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.073, 106.448, 83.109 |
| Unit cell angles | 90.00, 96.63, 90.00 |
Refinement procedure
| Resolution | 28.260 - 1.930 |
| R-factor | 0.189 |
| Rwork | 0.187 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gvj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS ((VERSION May 1)) |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.550 | 1.940 |
| High resolution limit [Å] | 1.930 | 1.933 |
| Rmerge | 0.102 | 0.865 |
| Rmeas | 0.122 | 0.787 |
| Rpim | 0.066 | 0.417 |
| Number of reflections | 78276 | |
| <I/σ(I)> | 8.9 | 1.5 |
| Completeness [%] | 99.3 | 97.7 |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.995 | 0.840 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 25% PEG 3350, 0.2 M ammonium sulfate, and 0.1 M HEPES, pH 7.5 |
