6N78
Structure of the human JAK1 kinase domain with compound 21
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9282 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 171.910, 43.150, 45.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.450 - 1.830 |
R-factor | 0.236 |
Rwork | 0.234 |
R-free | 0.26100 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.320 | 1.880 |
High resolution limit [Å] | 1.830 | 1.830 |
Rmerge | 0.086 | 1.440 |
Number of reflections | 30830 | |
<I/σ(I)> | 8.8 | 1.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.3 | 6 |
CC(1/2) | 0.998 | 0.665 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.1 M MES pH 5-6 and 25-35% PEG 6000 |