7Z39
Structure of Belumosudil bound to CK2alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.508, 45.753, 63.462 |
| Unit cell angles | 90.00, 112.47, 90.00 |
Refinement procedure
| Resolution | 50.520 - 1.600 |
| R-factor | 0.1662 |
| Rwork | 0.164 |
| R-free | 0.21260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5cvh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.722 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.520 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.067 | 0.769 |
| Rmeas | 0.070 | 0.815 |
| Rpim | 0.021 | 0.253 |
| Number of reflections | 39697 | 15594 |
| <I/σ(I)> | 20.7 | 1.7 |
| Completeness [%] | 96.3 | 76.7 |
| Redundancy | 11.6 | 9.7 |
| CC(1/2) | 0.999 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 107mM Mes pH 6.5, 29% glycerol ethoxylate, 1 M ammonium acetate |
