6NY4
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-09-15 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9800 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.950, 75.530, 87.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.950 - 2.330 |
| R-factor | 0.216 |
| Rwork | 0.215 |
| R-free | 0.24100 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.750 | 2.230 |
| High resolution limit [Å] | 2.120 | 2.120 |
| Rmerge | 0.051 | 0.579 |
| Number of reflections | 17298 | |
| <I/σ(I)> | 19.7 | 2.4 |
| Completeness [%] | 94.6 | 96.4 |
| Redundancy | 5.9 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 293 | 30% PEG3350, 200 mM magnesium chloride, 100 mM Bis-Tris, pH 5.8 |
