4RLL
Crystal structure of human CK2alpha in complex with the ATP-competitive inhibitor 4-[(E)-(fluoren-9-ylidenehydrazinylidene)-methyl] benzoate
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.490, 45.450, 64.010 |
| Unit cell angles | 90.00, 111.39, 90.00 |
Refinement procedure
| Resolution | 36.141 - 1.850 |
| R-factor | 0.1719 |
| Rwork | 0.170 |
| R-free | 0.21330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2pvr |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.785 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.950 |
| High resolution limit [Å] | 1.850 | 5.400 | 1.850 |
| Rmerge | 0.071 | 0.025 | 0.727 |
| Number of reflections | 26413 | ||
| <I/σ(I)> | 15.94 | 51.74 | 2.23 |
| Completeness [%] | 97.7 | 97.8 | 96.5 |
| Redundancy | 5.1 | 5.32 | 5.35 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | Reservoir: 30 % PEG 4000, 0.2 M ammonium acetate, 0.1 M sodium citrate pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
