3ZIM
Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-06-22 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.340, 135.027, 142.921 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.150 - 2.850 |
| R-factor | 0.21434 |
| Rwork | 0.213 |
| R-free | 0.27822 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY SOLVED STRUCTURE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.118 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC (RIGID BODY) |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.150 | 3.040 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.040 | 0.430 |
| Number of reflections | 27581 | |
| <I/σ(I)> | 14.3 | 1.8 |
| Completeness [%] | 99.8 | 99.3 |
| Redundancy | 5.9 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
