8V8V
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7).
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 | 2022-09-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.172, 121.137, 163.902 |
| Unit cell angles | 90.00, 92.04, 90.00 |
Refinement procedure
| Resolution | 73.770 - 2.610 |
| R-factor | 0.2382 |
| Rwork | 0.237 |
| R-free | 0.28790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.770 | 2.700 |
| High resolution limit [Å] | 2.610 | 2.610 |
| Rpim | 0.093 | 0.450 |
| Number of reflections | 79585 | 5443 |
| <I/σ(I)> | 7.7 | |
| Completeness [%] | 79.5 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.6 M Sodium Formate, 0.1 M Citrate pH 5.0 |
