9ND3
JAK2 pseudokinase domain in complex with diaminotriazole inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-20 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.374, 56.929, 114.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.010 - 1.620 |
| R-factor | 0.1886 |
| Rwork | 0.187 |
| R-free | 0.21950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.094 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.010 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.061 | 1.166 |
| Number of reflections | 45037 | 45037 |
| <I/σ(I)> | 11.1 | |
| Completeness [%] | 99.3 | |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 200 mM Sodium Acetate, 100 mM Tris-HCl, 20%(w/v) polyethylene glycol 4000 |
