3IO7
2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Detector technology | CCD |
| Collection date | 2005-11-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.922, 101.752, 67.194 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.600 |
| R-factor | 0.206 |
| Rwork | 0.199 |
| R-free | 0.29400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.326 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
| Rmerge | 0.088 | 0.038 | 0.316 |
| Number of reflections | 9424 | ||
| <I/σ(I)> | 7 | ||
| Completeness [%] | 92.2 | 91.4 | 79.4 |
| Redundancy | 3.7 | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | 2.1 - 1.5 D-L malic acid, pH no buffer added, VAPOR DIFFUSION, temperature 298K |
