4G11
X-ray structure of PI3K-gamma bound to a 4-(morpholin-4-yl)- (6-oxo-1,6-dihydropyrimidin-2-yl)amide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Wavelength(s) | 0.972400 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 140.630, 67.380, 105.890 |
| Unit cell angles | 90.00, 96.14, 90.00 |
Refinement procedure
| Resolution | 61.300 - 3.400 |
| R-factor | 0.28505 |
| Rwork | 0.282 |
| R-free | 0.34911 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.800 |
| Data reduction software | PROCESS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.300 | 3.580 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Rmerge | 0.099 | 0.438 |
| Number of reflections | 12318 | |
| <I/σ(I)> | 7.9 | 2.4 |
| Completeness [%] | 89.9 | 91.8 |
| Redundancy | 2.8 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 22% PEG3350, 0.2M Na Malonate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
