9CSK
Crystal structure of CDK4 cyclin D1 in complex with atirmociclib
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-16 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.511, 64.289, 186.208 |
| Unit cell angles | 90.00, 91.67, 90.00 |
Refinement procedure
| Resolution | 38.930 - 2.253 |
| R-factor | 0.2262 |
| Rwork | 0.224 |
| R-free | 0.27010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 186.129 | 2.414 |
| High resolution limit [Å] | 2.201 | 2.201 |
| Number of reflections | 49529 | 2477 |
| <I/σ(I)> | 7.7 | |
| Completeness [%] | 91.0 | 54.6 |
| Redundancy | 3.4 | |
| CC(1/2) | 0.997 | 0.587 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | Salt: 0.1 M DL-Malic acid Polymer: 12.4642857143 %w/v PEG 3350 Buffer: 0.1 M HEPES (pH 6.91) Additive: 10mM DTT [protein] 6mg/ml |
