4UWH
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 | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-07 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 88.825, 145.456, 61.352 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.600 - 1.930 |
| Rwork | 0.184 |
| R-free | 0.20790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.9.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.910 | 2.030 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.060 | 0.400 |
| Number of reflections | 60643 | |
| <I/σ(I)> | 13.8 | 2.6 |
| Completeness [%] | 99.5 | 97.8 |
| Redundancy | 4.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | NA CITRATE 1M PH8.0, pH 7.5 |
