3T8M
Rational Design of PI3K-alpha Inhibitors that Exhibit Selectivity Over the PI3K-beta Isoform
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-04-10 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.219, 67.651, 106.627 |
| Unit cell angles | 90.00, 95.55, 90.00 |
Refinement procedure
| Resolution | 19.855 - 2.500 |
| R-factor | 0.2069 |
| Rwork | 0.204 |
| R-free | 0.25370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.687 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_833) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.465 | 0.465 |
| Number of reflections | 35803 | |
| <I/σ(I)> | 24 | 24 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.7 | 3.7 |
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 |
