6RCB
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-16 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.451, 45.832, 62.326 |
| Unit cell angles | 90.00, 112.27, 90.00 |
Refinement procedure
| Resolution | 33.648 - 2.050 |
| R-factor | 0.1913 |
| Rwork | 0.190 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kwp |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.581 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.830 | 45.830 | 2.110 |
| High resolution limit [Å] | 2.050 | 8.940 | 2.050 |
| Rmerge | 0.097 | 0.049 | 0.584 |
| Rmeas | 0.110 | 0.056 | 0.662 |
| Rpim | 0.052 | 0.026 | 0.305 |
| Total number of observations | 84550 | 1089 | 6461 |
| Number of reflections | 19012 | 250 | 1452 |
| <I/σ(I)> | 9.8 | 25.6 | 2.6 |
| Completeness [%] | 99.7 | 97.7 | 99.3 |
| Redundancy | 4.4 | 4.4 | 4.4 |
| CC(1/2) | 0.996 | 0.997 | 0.801 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 32% PEG4000, 0.2 M Lithium Sulfate |
