6RB1
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-11 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.125, 46.455, 62.949 |
| Unit cell angles | 90.00, 111.94, 90.00 |
Refinement procedure
| Resolution | 36.353 - 1.500 |
| R-factor | 0.1665 |
| Rwork | 0.165 |
| R-free | 0.19020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kwp |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.460 | 46.460 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.058 | 0.024 | 0.661 |
| Rmeas | 0.065 | 0.027 | 0.739 |
| Rpim | 0.028 | 0.012 | 0.324 |
| Total number of observations | 262057 | 1632 | 12255 |
| Number of reflections | 50049 | 335 | 2446 |
| <I/σ(I)> | 15.6 | 53.1 | 2.2 |
| Completeness [%] | 99.9 | 98.8 | 99.9 |
| Redundancy | 5.2 | 4.9 | 5 |
| CC(1/2) | 0.999 | 0.999 | 0.748 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 32% PEG4000, 0.2 M Lithium Sulfate |
