8BA3
Crystal structure of JAK2 JH2 in complex with Bemcentinib
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 | 2020-11-24 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.224, 57.756, 60.633 |
| Unit cell angles | 90.00, 91.62, 90.00 |
Refinement procedure
| Resolution | 46.460 - 1.400 |
| R-factor | 0.1749 |
| Rwork | 0.174 |
| R-free | 0.19650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fvr |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.273 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.609 | 1.490 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 99239 | 12230 |
| <I/σ(I)> | 12.48 | 1 |
| Completeness [%] | 95.1 | 72.6 |
| Redundancy | 3.3 | 2.1 |
| CC(1/2) | 0.999 | 0.439 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 0.1M Tris pH 8, 16% PEG4000, 0.2M Na-acetate |
