6W8L
Crystal structure of JAK1 kinase with compound 10
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 45.920, 88.830, 146.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 73.380 - 2.110 |
| R-factor | 0.197 |
| Rwork | 0.196 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6dbn |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 73.380 | 73.380 | 2.148 |
| High resolution limit [Å] | 2.110 | 5.933 | 2.110 |
| Rmerge | 0.111 | 0.060 | 1.010 |
| Rmeas | 0.121 | 0.067 | 1.097 |
| Rpim | 0.049 | 0.029 | 0.422 |
| Total number of observations | 111413 | 5015 | 5663 |
| Number of reflections | 17476 | 874 | 874 |
| <I/σ(I)> | 10.2 | 22.5 | 1.7 |
| Completeness [%] | 98.7 | 99.3 | 98.8 |
| Redundancy | 6.4 | 5.7 | 6.5 |
| CC(1/2) | 0.997 | 0.996 | 0.652 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 8 | 298 | 0.1 M Tris pH 8.5, 6-9% MPD, 24-29% PEG-1500 |
