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 |