5IEV
Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.776, 71.814, 72.901 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.280 - 2.030 |
| R-factor | 0.19843 |
| Rwork | 0.195 |
| R-free | 0.26150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.892 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.280 |
| High resolution limit [Å] | 2.030 |
| Number of reflections | 17101 |
| <I/σ(I)> | 12.05 |
| Completeness [%] | 95.9 |
| Redundancy | 3.59 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293.15 | 7.25% PEG 4000, 0.2M ammonium acetate, 100mM Hepes pH 7.8 |
