4AQC
Triazolopyridine-based Inhibitor of Janus Kinase 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 41 |
| Unit cell lengths | 111.679, 111.679, 70.422 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.790 - 1.900 |
| R-factor | 0.17833 |
| Rwork | 0.176 |
| R-free | 0.21656 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.452 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0090D) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.790 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.110 | 0.790 |
| Number of reflections | 67871 | |
| <I/σ(I)> | 12.8 | 1.7 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 32% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 6.8, HANGING DROP VAPOUR DIFFUSION |
