4D1S
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-06-13 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.780, 69.273, 50.332 |
| Unit cell angles | 90.00, 99.02, 90.00 |
Refinement procedure
| Resolution | 25.160 - 1.660 |
| R-factor | 0.2049 |
| Rwork | 0.204 |
| R-free | 0.23131 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.568 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.050 | 0.140 |
| Number of reflections | 40914 | |
| <I/σ(I)> | 23.5 | 7.48 |
| Completeness [%] | 92.9 | 63.3 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 1.5-2.2 M SODIUM MALONATE PH 7, VAPOUR DIFFUSION 293 K |
