3ZW3
Fragment based discovery of a novel and selective PI3 Kinase inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-05-01 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.230, 68.520, 107.130 |
| Unit cell angles | 90.00, 95.64, 90.00 |
Refinement procedure
| Resolution | 18.280 - 2.800 |
| R-factor | 0.1871 |
| Rwork | 0.186 |
| R-free | 0.21090 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | BUSTER (2.9.6) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 106.600 |
| High resolution limit [Å] | 2.800 |
| Rmerge | 0.080 |
| Number of reflections | 25431 |
| <I/σ(I)> | 14.3 |
| Completeness [%] | 99.5 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
