8BX9
Crystal structure of JAK2 JH1 in complex with ilginatinib
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 | 2021-11-29 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 99.526, 68.883, 107.956 |
| Unit cell angles | 90.00, 99.13, 90.00 |
Refinement procedure
| Resolution | 67.140 - 1.400 |
| R-factor | 0.1929 |
| Rwork | 0.191 |
| R-free | 0.22280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vn8 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.086 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.740 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 141301 | 6815 |
| <I/σ(I)> | 9.8 | 1.3 |
| Completeness [%] | 99.7 | 97.4 |
| Redundancy | 6.9 | 6.9 |
| CC(1/2) | 1.000 | 0.809 |
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 |
