5AEP
Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders
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 | 93.740, 101.260, 67.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.790 - 1.950 |
| R-factor | 0.17331 |
| Rwork | 0.171 |
| R-free | 0.21335 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d0w |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.072 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.200 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.070 | 0.380 |
| Number of reflections | 23732 | |
| <I/σ(I)> | 12.1 | 3.6 |
| Completeness [%] | 94.4 | 95.8 |
| Redundancy | 4.7 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1.5-2.2 M SODIUM MALONATE PH 7, HANGING DROP AT 20 DEGREES CELSIUS |
