5IEX
Crystal structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-hydroxy-1-methylpropyl]oxy}- pyrimidin-2-yl)amino]phenyl}-S-cyclopropylsulfoximide 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 | 53.423, 71.938, 72.554 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.020 - 2.030 |
| R-factor | 0.20574 |
| Rwork | 0.203 |
| R-free | 0.25396 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.651 |
| 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] | 43.020 |
| High resolution limit [Å] | 2.030 |
| Number of reflections | 17395 |
| <I/σ(I)> | 8.27 |
| Completeness [%] | 97.9 |
| Redundancy | 4.34 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293.15 | 10% PEG 3350, 0.2M ammonium acetate, 100mM HEPES pH 7.8 |
