8FOW
Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 93 |
Detector technology | PIXEL |
Collection date | 2022-12-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.930, 71.810, 72.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.220 - 1.600 |
R-factor | 0.205 |
Rwork | 0.204 |
R-free | 0.22140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7rwf |
RMSD bond length | 0.007 |
RMSD bond angle | 1.109 |
Data reduction software | XDS (Jan 10, 2022) |
Data scaling software | XSCALE (Jan 10, 2022) |
Phasing software | PHENIX (1.20.1-4487) |
Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.220 | 1.640 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmeas | 0.066 | 1.208 |
Number of reflections | 35984 | 2135 |
<I/σ(I)> | 14.5 | 1.6 |
Completeness [%] | 98.1 | 77.6 |
Redundancy | 6.7 | 6.5 |
CC(1/2) | 0.998 | 0.706 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 10% PEG 3350, 20% ethylene glycol, 50mM HEPES, pH 7.5 |