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 |