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 |
