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 |