7F3G
Crystal structure of DCLK1 kinase domain in complex with ruxolitinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-07-02 |
| Detector | BRUKER SMART 6500 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.248, 80.118, 59.338 |
| Unit cell angles | 90.00, 90.66, 90.00 |
Refinement procedure
| Resolution | 47.727 - 2.100 |
| Rwork | 0.210 |
| R-free | 0.25330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jzj |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.138 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.210 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.050 | |
| Rmeas | 0.067 | 0.833 |
| Number of reflections | 31156 | 9116 |
| <I/σ(I)> | 8.41 | |
| Completeness [%] | 95.5 | 90.8 |
| Redundancy | 2 | 1.92 |
| CC(1/2) | 0.998 | 0.662 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 25% (w/v) polyethylene glycol (PEG) 3,350, 0.1 M Bis-Tris (pH 6.5), and 200 mM magne-sium chloride |
