3L16
Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Detector technology | CCD |
| Collection date | 2006-06-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.635, 67.391, 106.674 |
| Unit cell angles | 90.00, 96.11, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.900 |
| R-factor | 0.241 |
| Rwork | 0.238 |
| R-free | 0.29500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8x |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.278 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 5.810 | 2.700 |
| Rmerge | 0.044 | 0.025 | 0.440 |
| Number of reflections | 27593 | ||
| <I/σ(I)> | 20.7 | ||
| Completeness [%] | 98.1 | 94.2 | 98.5 |
| Redundancy | 3.2 | 3.1 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5, vapor diffusion, hanging drop, temperature 289K |
