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 |