3CSF
Crystal structure of PI3K p110gamma catalytical domain in complex with organoruthenium inhibitor DW2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-07-02 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97935 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.635, 68.082, 106.270 |
| Unit cell angles | 90.00, 95.26, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.800 |
| Rwork | 0.252 |
| R-free | 0.28700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.710 |
| 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 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.054 | 0.423 |
| Number of reflections | 24815 | |
| <I/σ(I)> | 24.74 | 2.333 |
| Completeness [%] | 97.3 | 80.2 |
| Redundancy | 4.8 | 3.6 |
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 |
