3OAW
4-Methylpteridineones as Orally Active and Selective PI3K/mTOR Dual Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2007-08-18 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.753, 67.662, 106.031 |
Unit cell angles | 90.00, 95.83, 90.00 |
Refinement procedure
Resolution | 44.560 - 2.750 |
R-factor | 0.21 |
Rwork | 0.207 |
R-free | 0.26810 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.200 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | BUSTER (2.9.5) |
Refinement software | BUSTER (2.9.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.810 |
High resolution limit [Å] | 2.750 | 2.750 |
Number of reflections | 94892 | |
<I/σ(I)> | 25.79 | 1.8 |
Completeness [%] | 99.3 | 97 |
Redundancy | 3.65 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 286 | 0.1M BIS-TRIS PROPANE, 0.2M (NH4)2SO4, 16-18% (W/V) PEG3350, 10% (V/V) ETHYLENE GLYCOL AND 10MM TCEP, pH PH8.2, VAPOR DIFFUSION, temperature 286K |