5CQU
Monoclinic Complex Structure of Protein Kinase CK2 Catalytic Subunit with a Benzotriazole-Based Inhibitor Generated by click-chemistry
Replaces: 4BXBExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-06 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.481, 46.894, 63.464 |
| Unit cell angles | 90.00, 111.56, 90.00 |
Refinement procedure
| Resolution | 35.516 - 2.350 |
| R-factor | 0.1988 |
| Rwork | 0.196 |
| R-free | 0.25140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pvr |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.512 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.520 | 2.480 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.120 | 0.372 |
| Number of reflections | 13511 | |
| <I/σ(I)> | 13.4 | 2.2 |
| Completeness [%] | 99.7 | 98.3 |
| Redundancy | 3.3 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | Protein solution: 6 mg/ml CK2alpha, 0.44 mM AMPPNP, 0.89 mM magnesium chloride, 250 mM NaCl, 12.5 mM Tris/HCl, pH 8.5; Reservoir: 30%(w/v) PEG4000, 0.2 M Lithiumsulfate, 0.1 M Tris/HCL, pH 8.5; the inhibitor JRJ was introduced by extensive soaking for one week |
