9D8U
Crystal structure of CDK6 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] | 98.15 |
| Detector technology | PIXEL |
| Collection date | 2019-06-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 4 |
| Unit cell lengths | 102.100, 102.100, 59.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.950 - 2.000 |
| R-factor | 0.2194 |
| Rwork | 0.217 |
| R-free | 0.25330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.8 (21-NOV-2022)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.196 | 2.103 |
| High resolution limit [Å] | 1.852 | 1.852 |
| Rpim | 0.021 | 0.470 |
| Number of reflections | 14833 | 741 |
| <I/σ(I)> | 17.7 | 1.8 |
| Completeness [%] | 94.5 | 73.4 |
| Redundancy | 6.7 | 5.3 |
| CC(1/2) | 0.999 | 0.615 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 286.15 | Well Ingredients: Salt: 0.133 M Ammonium Nitrate Precipitant: 5.09 %w/v PEG 3350 Buffer: 0.1 M MES (pH 6.00) Plate setup temperature: 21 C Plate incubation temperature: 13 C Drop volume from well: 0.3 uL Drop protein volume: 0.3 uL |
