6RFE
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.200, 46.298, 62.997 |
| Unit cell angles | 90.00, 112.30, 90.00 |
Refinement procedure
| Resolution | 58.286 - 1.540 |
| R-factor | 0.1729 |
| Rwork | 0.172 |
| R-free | 0.19750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kwp |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.865 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.290 | 58.290 | 1.570 |
| High resolution limit [Å] | 1.540 | 8.430 | 1.540 |
| Rmerge | 0.046 | 0.022 | 0.281 |
| Rmeas | 0.058 | 0.028 | 0.359 |
| Rpim | 0.035 | 0.017 | 0.221 |
| Total number of observations | 114548 | 776 | 4955 |
| Number of reflections | 45232 | 290 | 2185 |
| <I/σ(I)> | 12.4 | 34.9 | 2.2 |
| Completeness [%] | 98.1 | 95 | 98.2 |
| Redundancy | 2.5 | 2.7 | 2.3 |
| CC(1/2) | 0.978 | 0.987 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 32% PEG4000, 0.2 M Lithium Sulfate |
