8EXO
Crystal structure of PI3K-alpha in complex with compound 19
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2014-04-09 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.480, 133.879, 141.288 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.590 - 2.460 |
| R-factor | 0.194 |
| Rwork | 0.193 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Null |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.550 |
| High resolution limit [Å] | 2.460 | 5.300 | 2.460 |
| Rmerge | 0.113 | 0.044 | 0.837 |
| Rmeas | 0.124 | 0.049 | 0.926 |
| Rpim | 0.049 | 0.020 | 0.388 |
| Total number of observations | 249081 | ||
| Number of reflections | 41025 | 4286 | 4079 |
| <I/σ(I)> | 6.7 | ||
| Completeness [%] | 99.4 | 97.5 | 99.9 |
| Redundancy | 6.1 | 5.9 | 5.2 |
| CC(1/2) | 0.998 | 0.754 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 291 | 0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl |
