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 |