4UWF
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 | 2010-01-26 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 87.735, 145.870, 61.343 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.940 - 2.990 |
| R-factor | 0.2146 |
| Rwork | 0.212 |
| R-free | 0.24620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ihy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.740 | 3.150 |
| High resolution limit [Å] | 2.990 | 2.990 |
| Rmerge | 0.150 | 0.500 |
| Number of reflections | 16333 | |
| <I/σ(I)> | 9.4 | 2.8 |
| Completeness [%] | 99.0 | 96.7 |
| Redundancy | 4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 292 | NA-MALONATE 1.4M, TRIS 100MM PH 8 AT 19C |
