6N77
Structure of the human JAK1 kinase domain with compound 15
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 1 21 1 |
Unit cell lengths | 43.120, 175.540, 45.680 |
Unit cell angles | 90.00, 94.11, 90.00 |
Refinement procedure
Resolution | 45.560 - 1.640 |
R-factor | 0.253 |
Rwork | 0.252 |
R-free | 0.28200 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.950 |
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] | 45.560 | 1.680 |
High resolution limit [Å] | 1.640 | 1.640 |
Rmerge | 0.106 | |
Number of reflections | 80933 | 5956 |
<I/σ(I)> | 6.4 | 1.5 |
Completeness [%] | 98.2 | 97.7 |
Redundancy | 3.4 | 3.6 |
CC(1/2) | 0.985 | 0.507 |
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 |