7ACK
CDK2/cyclin A2 in complex with an imidazo[1,2-c]pyrimidin-5-one inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 71.305, 163.451, 73.190 |
Unit cell angles | 90.00, 106.18, 90.00 |
Refinement procedure
Resolution | 47.160 - 1.800 |
R-factor | 0.1974 |
Rwork | 0.197 |
R-free | 0.23240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lmk |
RMSD bond length | 0.012 |
RMSD bond angle | 1.513 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.162 | 47.162 | 1.910 |
High resolution limit [Å] | 1.800 | 5.360 | 1.800 |
Rmerge | 0.095 | 0.024 | 2.125 |
Rmeas | 0.111 | 0.027 | 2.462 |
Total number of observations | 563689 | ||
Number of reflections | 146615 | 5662 | 23428 |
<I/σ(I)> | 9.7 | 41.92 | 0.6 |
Completeness [%] | 98.5 | 98.8 | 97.7 |
Redundancy | 3.845 | 3.811 | 3.879 |
CC(1/2) | 0.998 | 0.999 | 0.314 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 10% w/v PEG 8000, 20% v/v ethylene glycol, 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, and 0.1 M MOPS/HEPES-Na, pH 7.5 |