8G6Z
JAK2 crystal structure in complex with Compound 13
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 | 2022-04-08 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.090, 36.460, 183.730 |
| Unit cell angles | 90.00, 94.02, 90.00 |
Refinement procedure
| Resolution | 61.170 - 2.450 |
| R-factor | 0.22777 |
| Rwork | 0.225 |
| R-free | 0.28086 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3iok |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.284 |
| Data reduction software | xia2 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.170 | 2.550 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.148 | 0.713 |
| Rpim | 0.061 | 0.293 |
| Number of reflections | 24503 | 2698 |
| <I/σ(I)> | 10.1 | 2.8 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 3350, ammonium acetate, HEPES |
