4GB9
Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Detector technology | CCD |
| Collection date | 2009-08-26 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 139.350, 66.020, 102.280 |
| Unit cell angles | 90.00, 98.00, 90.00 |
Refinement procedure
| Resolution | 53.654 - 2.438 |
| R-factor | 0.2056 |
| Rwork | 0.203 |
| R-free | 0.24830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tl5 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.742 |
| Data reduction software | DENZO |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1066) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.930 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.430 |
| Rmerge | 0.059 | 0.581 |
| Number of reflections | 33598 | |
| <I/σ(I)> | 14.8 | 3 |
| Completeness [%] | 97.3 | 89.1 |
| Redundancy | 3.6 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl, pH 8.5, vapor diffusion, hanging drop, temperature 289K |
