4D0W
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-03-05 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.246, 102.097, 68.232 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.740 - 1.770 |
| R-factor | 0.17498 |
| Rwork | 0.173 |
| R-free | 0.21459 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.163 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.830 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.060 | 0.440 |
| Number of reflections | 29746 | |
| <I/σ(I)> | 15.7 | 1.86 |
| Completeness [%] | 92.6 | 70.5 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | 1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION TECHNIQUE 293 K |
