7SJ3
Structure of CDK4-Cyclin D3 bound to abemaciclib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 103 |
| Detector technology | PIXEL |
| Collection date | 2016-10-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 117.654, 117.654, 170.278 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.780 - 2.510 |
| R-factor | 0.2013 |
| Rwork | 0.200 |
| R-free | 0.23350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2f2c 3g33 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.823 |
| Data reduction software | autoPROC (1.0.4) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.5.5) |
| Refinement software | PHENIX (1.19.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.780 | 19.780 | 2.650 |
| High resolution limit [Å] | 2.510 | 7.940 | 2.510 |
| Rmerge | 0.105 | 0.041 | 1.598 |
| Rmeas | 0.107 | 0.043 | 1.634 |
| Rpim | 0.023 | 0.010 | 0.343 |
| Total number of observations | 523823 | 14870 | 76542 |
| Number of reflections | 24294 | 822 | 3463 |
| <I/σ(I)> | 21.5 | 57.9 | 2.6 |
| Completeness [%] | 99.7 | 92.9 | 99.8 |
| Redundancy | 21.6 | 18.1 | 22.1 |
| CC(1/2) | 0.999 | 0.999 | 0.824 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 100mM MES pH 6.5, 10% PEG 8000, 200mM sodium acetate, 10mM TCEP |
