6GVG
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-03-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.450, 135.860, 142.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.690 - 3.000 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.070 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Number of reflections | 23836 | 1651 |
| <I/σ(I)> | 11.34 | 0.64 |
| Completeness [%] | 99.5 | 95 |
| Redundancy | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | none |
