8V8J
PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 236.940, 158.480, 121.600 |
| Unit cell angles | 90.00, 112.83, 90.00 |
Refinement procedure
| Resolution | 43.470 - 3.350 |
| R-factor | 0.2112 |
| Rwork | 0.209 |
| R-free | 0.25130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.617 |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.471 | 3.370 |
| High resolution limit [Å] | 3.350 | 3.350 |
| Rpim | 0.095 | 0.360 |
| Number of reflections | 59463 | 59512 |
| <I/σ(I)> | 6.5 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 289 | 0.4M Sodium Formate, 0.1 M Sodium Citrate, pH 5.2 |
