8H6T
Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-15 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 101.970, 101.970, 151.617 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.320 - 3.000 |
| R-factor | 0.25409 |
| Rwork | 0.249 |
| R-free | 0.35788 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w98 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.689 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.320 | 3.107 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.022 | 0.303 |
| Rmeas | 0.032 | 0.428 |
| Rpim | 0.022 | 0.303 |
| Number of reflections | 16618 | 1612 |
| <I/σ(I)> | 15.77 | 2.33 |
| Completeness [%] | 97.9 | |
| Redundancy | 2 | |
| CC(1/2) | 1.000 | 0.894 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291.15 | 0.2 M sodium citrate pH 6.5, 10% PEG3350 |
