11GV
Crystal structure of selective inhibitor 16 bound at the active site of CDK2
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2021-11-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97930 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 70.930, 112.230, 159.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.520 - 1.590 |
| R-factor | 0.1706 |
| Rwork | 0.169 |
| R-free | 0.19420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.813 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.520 | 1.620 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.065 | 0.746 |
| Rmeas | 0.068 | 0.775 |
| Rpim | 0.018 | 0.208 |
| Total number of observations | 1166101 | 54598 |
| Number of reflections | 85637 | 4138 |
| <I/σ(I)> | 20.9 | 3.2 |
| Completeness [%] | 99.9 | |
| Redundancy | 13.6 | 13.2 |
| CC(1/2) | 1.000 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 15% ethylene glycol, 10% 2-propanol, 0.2M MgCl2, 10% PEG 4000, 0.1M HEPES pH 7.5 |
