8TSC
Human PI3K p85alpha/p110alpha H1047R bound to compound 3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-05-16 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.03321 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.561, 120.281, 190.445 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.720 - 3.620 |
R-factor | 0.218 |
Rwork | 0.216 |
R-free | 0.25450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.572 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.720 | 3.820 |
High resolution limit [Å] | 3.620 | 3.620 |
Rmerge | 0.108 | |
Rmeas | 0.118 | |
Rpim | 0.046 | |
Number of reflections | 23105 | 3317 |
<I/σ(I)> | 10.5 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.4 | 7 |
CC(1/2) | 0.998 | 0.776 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M Hepes pH 7.5, 9% PEG-3350 |