9R5D
Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 4,6-dibromo-5,7-difluoro-1H-1,2,3-benzotriazole
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.629, 48.013, 50.942 |
| Unit cell angles | 113.31, 89.99, 90.83 |
Refinement procedure
| Resolution | 46.620 - 1.020 |
| R-factor | 0.1721 |
| Rwork | 0.171 |
| R-free | 0.19270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.156 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.623 | 1.129 |
| High resolution limit [Å] | 1.020 | 1.020 |
| Rmerge | 0.177 | 1.228 |
| Rmeas | 0.194 | 1.438 |
| Rpim | 0.078 | 0.728 |
| Number of reflections | 147987 | 7399 |
| <I/σ(I)> | 11.7 | 1.3 |
| Completeness [%] | 71.7 | 13.7 |
| Redundancy | 5.6 | 3.3 |
| CC(1/2) | 0.989 | 0.131 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293.15 | Reservoir was: 900 mM LiCl, 100 mM TRIS-HCl pH 8.5, 28 % PEG6000. Protein/Ligand mix: 5 mg per mL CK2alpha Prime mixed with 2 mM ligand and 10 % DMSO. Drop: 2:1 mix of protein and ligand vs resevoir Optimization: Micro- and macroseeding |
