6X8E
Crystal structure of JAK2 with Compound 11
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 | 2014-04-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.719, 153.753, 53.073 |
| Unit cell angles | 90.00, 110.21, 90.00 |
Refinement procedure
| Resolution | 76.880 - 1.750 |
| R-factor | 0.1831 |
| Rwork | 0.181 |
| R-free | 0.22540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 153.750 | 153.750 | 1.840 |
| High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
| Rmerge | 0.057 | 0.033 | 0.320 |
| Rmeas | 0.069 | 0.040 | 0.440 |
| Rpim | 0.039 | 0.022 | 0.301 |
| Total number of observations | 121084 | 5872 | 2347 |
| Number of reflections | 45549 | 1765 | 1833 |
| <I/σ(I)> | 14.2 | 33.5 | 1.8 |
| Completeness [%] | 81.9 | 97.7 | 22.7 |
| Redundancy | 2.7 | 3.3 | 1.3 |
| CC(1/2) | 0.997 | 0.998 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.5 | 298 | 0.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350 |
