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 |