4UWK
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 | 2011-07-18 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 92.030, 146.930, 61.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.420 - 2.830 |
| R-factor | 0.1779 |
| Rwork | 0.174 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INTERNAL |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 146.930 | 2.990 |
| High resolution limit [Å] | 2.830 | 2.830 |
| Rmerge | 0.100 | 0.560 |
| Number of reflections | 20552 | |
| <I/σ(I)> | 15.5 | 3.7 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.9 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | AMMONIUM SULFATE 1.8M - TRIS 100MM PH 8.5 |
