8V8I
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-30 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.92010 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 83.560, 124.070, 166.470 |
Unit cell angles | 90.00, 93.57, 90.00 |
Refinement procedure
Resolution | 19.990 - 3.200 |
R-factor | 0.27844 |
Rwork | 0.277 |
R-free | 0.31025 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.350 |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.990 | 3.310 |
High resolution limit [Å] | 3.200 | 3.200 |
Rpim | 0.095 | |
Number of reflections | 55638 | 5527 |
<I/σ(I)> | 6.5 | |
Completeness [%] | 99.2 | |
Redundancy | 19.99 | |
CC(1/2) | 0.980 | 0.830 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.1 M Sodium Malonate pH 5.0, 10% w/v PEG 3350 |