9T1U
JAK2-ruxolitinib complex with a phosphorylated activation loop
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-12-11 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.654, 68.974, 49.721 |
| Unit cell angles | 90.00, 99.62, 90.00 |
Refinement procedure
| Resolution | 49.020 - 1.650 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.19260 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.210 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.840 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 42816 | 2040 |
| <I/σ(I)> | 17.3 | |
| Completeness [%] | 99.2 | 96.7 |
| Redundancy | 7 | 6.6 |
| CC(1/2) | 0.999 | 0.550 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 295 | 0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate |
