3IBE
Crystal Structure of a Pyrazolopyrimidine Inhibitor Bound to PI3 Kinase Gamma
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-10-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.159, 68.458, 106.901 |
| Unit cell angles | 90.00, 94.80, 90.00 |
Refinement procedure
| Resolution | 44.711 - 2.798 |
| R-factor | 0.214 |
| Rwork | 0.210 |
| R-free | 0.27700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.356 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX (rigid body) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
| Rmerge | 0.084 | 0.044 | 0.433 |
| Number of reflections | 23209 | ||
| <I/σ(I)> | 11.9 | ||
| Completeness [%] | 89.1 | 99.8 | 48 |
| Redundancy | 3.4 | 3.7 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 293 | 100 mM Tris pH 8.3, 100 mM Ammonium Sulfate, 17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
