4UWG
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-12 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 93.800, 147.010, 61.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.880 - 2.700 |
| R-factor | 0.1823 |
| Rwork | 0.180 |
| R-free | 0.22110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uwf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.000 | 2.830 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.090 | 0.630 |
| Number of reflections | 24128 | |
| <I/σ(I)> | 14.2 | 2.5 |
| Completeness [%] | 99.2 | 92.9 |
| Redundancy | 6.4 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | AMMONIUM SULFATE 2M - TRIS 100MM PH 8.5 |
