7K6M
Crystal structure of PI3Kalpha selective Inhibitor PF-06843195
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 | 2015-06-07 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.038, 133.532, 148.324 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.830 - 2.413 |
| R-factor | 0.1963 |
| Rwork | 0.194 |
| R-free | 0.23230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| 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] | 133.530 | 2.790 |
| High resolution limit [Å] | 2.413 | 2.413 |
| Number of reflections | 46056 | 15902 |
| <I/σ(I)> | 22.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 6.6 | |
| CC(1/2) | 1.000 | 0.916 |
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, 50 mM Tris pH 8.0, 100 mM NaCl, 2% Ethylene Glycol |
