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 |