7R9Y
Structure of PIK3CA with covalent inhibitor 22
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 | 2019-07-17 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.100, 134.410, 145.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.570 - 2.850 |
R-factor | 0.2493 |
Rwork | 0.247 |
R-free | 0.28750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tuu |
RMSD bond length | 0.002 |
RMSD bond angle | 0.442 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.570 | 2.952 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.062 | 1.348 |
Rmeas | 0.067 | |
Rpim | 0.026 | 0.562 |
Number of reflections | 27775 | 2731 |
<I/σ(I)> | 19.26 | 1.82 |
Completeness [%] | 97.5 | 96.4 |
Redundancy | 6.5 | 6.6 |
CC(1/2) | 0.999 | 0.793 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | PEG6000 8%, 0.6 M sodium formate, 0.1 M CHES pH 9.4, 5 mM TCEP |