7Z61
Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.894, 67.950, 107.464 |
| Unit cell angles | 90.00, 95.92, 90.00 |
Refinement procedure
| Resolution | 62.210 - 2.738 |
| R-factor | 0.2203 |
| Rwork | 0.217 |
| R-free | 0.27570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.210 | 62.160 | 2.810 |
| High resolution limit [Å] | 2.738 | 12.250 | 2.740 |
| Rmerge | 0.037 | 0.021 | 0.796 |
| Rmeas | 0.045 | 0.025 | 0.944 |
| Rpim | 0.024 | 0.014 | 0.502 |
| Total number of observations | 808 | 6754 | |
| Number of reflections | 26986 | 272 | 1980 |
| <I/σ(I)> | 11.2 | 30.3 | 1 |
| Completeness [%] | 99.2 | 81.1 | 99.3 |
| Redundancy | 3.3 | 3 | 3.4 |
| CC(1/2) | 0.999 | 0.996 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 20 % PEG3350, 0.175 M ammonium sulfate, 0.001 M TCEP, 0.1 M Hepes pH 8.0 |
