4V0I
Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-17 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.000, 216.430, 76.970 |
| Unit cell angles | 90.00, 113.29, 90.00 |
Refinement procedure
| Resolution | 44.700 - 2.540 |
| R-factor | 0.266 |
| Rwork | 0.234 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wxf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.9.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 216.430 | 2.680 |
| High resolution limit [Å] | 2.540 | 2.540 |
| Rmerge | 0.070 | 0.460 |
| Number of reflections | 60528 | |
| <I/σ(I)> | 11.8 | 2.1 |
| Completeness [%] | 99.4 | 99.5 |
| Redundancy | 3.3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 292 | PEG8000 5-10%, ETHYLENE GLYCOL 10-20%, CARBOXYLIC ACIDS 100MM, IN MES-IMIDAZOLE 100MM BUFFER PH 6.5 AT 19C |
