4BFR
Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-03-12 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 122.306, 129.034, 154.898 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.000 - 2.800 |
| Rwork | 0.260 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y3a |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.870 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 154.900 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.090 | 1.270 |
| Number of reflections | 60910 | |
| <I/σ(I)> | 17.8 | 1.3 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 5.9 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 293 | THE PROTEIN CRYSTALLIZED IN PRESENCE OF 1.7M OF NACL IN 100MM HEPES BUFFER PH 7 AT 20 DEGREES CELSIUS |
