8TWY
Structure of PIK3CA with covalent inhibitor ALO26
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-08-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.95372 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.130, 135.410, 143.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.700 - 2.670 |
R-factor | 0.2276 |
Rwork | 0.225 |
R-free | 0.26130 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.671 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.700 | 2.730 |
High resolution limit [Å] | 2.670 | 2.670 |
Rmerge | 0.113 | 3.760 |
Number of reflections | 33570 | 2466 |
<I/σ(I)> | 15.7 | 0.77 |
Completeness [%] | 99.9 | 100 |
Redundancy | 13.5 | |
CC(1/2) | 0.990 | 0.525 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | PEG6000 10-15%, 0.6 M sodium formate, 0.1 M CHES pH 9.5-10.5, 5 mM TCEP |