8H6P
Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic 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 | 101.588, 101.588, 152.425 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.430 - 2.440 |
| R-factor | 0.22207 |
| Rwork | 0.221 |
| R-free | 0.29240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w98 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.626 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (v1.13-2998) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.430 | 2.527 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.012 | 0.303 |
| Rmeas | 0.017 | 0.429 |
| Rpim | 0.012 | 0.303 |
| Number of reflections | 30394 | 2967 |
| <I/σ(I)> | 19.08 | 2.34 |
| Completeness [%] | 99.8 | |
| Redundancy | 2 | |
| CC(1/2) | 1.000 | 0.832 |
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 |
