4UWG
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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-12 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 93.800, 147.010, 61.780 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.880 - 2.700 |
R-factor | 0.1823 |
Rwork | 0.180 |
R-free | 0.22110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uwf |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.000 | 2.830 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.090 | 0.630 |
Number of reflections | 24128 | |
<I/σ(I)> | 14.2 | 2.5 |
Completeness [%] | 99.2 | 92.9 |
Redundancy | 6.4 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | AMMONIUM SULFATE 2M - TRIS 100MM PH 8.5 |