4D0X
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-07-15 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.070, 101.760, 67.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.680 - 1.820 |
| R-factor | 0.16614 |
| Rwork | 0.163 |
| R-free | 0.21868 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.106 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.950 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.060 | 0.500 |
| <I/σ(I)> | 17.73 | 3.31 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 6.26 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | 1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION 293 K |
