8V8U
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.633, 121.859, 163.881 |
| Unit cell angles | 90.00, 91.69, 90.00 |
Refinement procedure
| Resolution | 84.600 - 2.930 |
| R-factor | 0.204 |
| Rwork | 0.203 |
| R-free | 0.25450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.561 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.600 | 3.010 |
| High resolution limit [Å] | 2.930 | 2.930 |
| Rpim | 0.052 | 0.310 |
| Number of reflections | 64486 | 5227 |
| <I/σ(I)> | 10.8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.3-0.6 M Sodium Formate, 0.1 M Citrate pH 5.0 |
