6N7D
Structure of the human JAK1 kinase domain with compound 54
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 | 2014-05-23 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 169.990, 42.650, 44.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.880 - 1.780 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.23400 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| 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] | 38.120 | 1.830 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.057 | 0.628 |
| Number of reflections | 32216 | 2318 |
| <I/σ(I)> | 17.1 | 2.9 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 6.4 | 6.8 |
| CC(1/2) | 0.999 | 0.830 |
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 |
