3CST
Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor E5E2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-28 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.114, 68.318, 107.029 |
| Unit cell angles | 90.00, 95.14, 90.00 |
Refinement procedure
| Resolution | 50.000 - 3.200 |
| Rwork | 0.264 |
| R-free | 0.30500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.550 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.210 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.065 | 0.608 |
| Number of reflections | 16636 | |
| <I/σ(I)> | 19.7 | 2 |
| Completeness [%] | 95.2 | 98.9 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 21% PEG 4000, 0.2M ammonium sulfate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
