4WAF
Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 103.15 |
| Detector technology | PIXEL |
| Collection date | 2011-08-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 104.483, 106.525, 133.507 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.650 - 2.390 |
| R-factor | 0.2015 |
| Rwork | 0.199 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jps |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.040 |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.650 | 2.450 |
| High resolution limit [Å] | 2.389 | 2.389 |
| Rmerge | 0.068 | |
| Number of reflections | 59769 | |
| <I/σ(I)> | 19.4 | 2.1 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.7 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 303.15 | 12% PEG 3350, 120mM potassium thiocyanate |
