8CUR
Crystal structure of Cdk2 in complex with Cyclin A inhibitor 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97741 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.807, 70.554, 72.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.780 - 2.200 |
R-factor | 0.2009 |
Rwork | 0.198 |
R-free | 0.26740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ek3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.100 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.780 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.119 | 0.782 |
Number of reflections | 14423 | 1209 |
<I/σ(I)> | 18.5 | 3.3 |
Completeness [%] | 99.6 | 99.4 |
Redundancy | 12.9 | |
CC(1/2) | 0.990 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | 0.2 M sodium chloride, 0.1 M MES, pH 6.0, 20% PEG6000 |