8BM2
Crystal structure of JAK2 JH1 in complex with gandotinib
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) | 0.97625 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 99.894, 69.254, 110.299 |
| Unit cell angles | 90.00, 98.68, 90.00 |
Refinement procedure
| Resolution | 58.460 - 1.500 |
| R-factor | 0.1785 |
| Rwork | 0.177 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vn8 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.323 |
| 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] | 79.400 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 118979 | 5829 |
| <I/σ(I)> | 12.7 | 1 |
| Completeness [%] | 100.0 | 99.5 |
| Redundancy | 6.9 | 6.7 |
| CC(1/2) | 0.999 | 0.503 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 295 | 1.7 M Na-malonate, 0.1 M Gly-Gly pH 8.2 |
