7K6N
Crystal structure of PI3Kalpha selective Inhibitor 11-1575
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 | 2014-02-20 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.711, 137.918, 144.046 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 99.620 - 2.770 |
| R-factor | 0.2015 |
| Rwork | 0.200 |
| R-free | 0.23470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 144.050 | 2.920 |
| High resolution limit [Å] | 2.770 | 2.770 |
| Number of reflections | 30108 | 4285 |
| <I/σ(I)> | 15.5 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.5 | |
| CC(1/2) | 0.997 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 286 | 8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7 |
