2CGV
Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.945, 65.681, 54.867 |
Unit cell angles | 90.00, 102.65, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.600 |
R-factor | 0.183 |
Rwork | 0.179 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ia8 |
RMSD bond length | 0.031 |
RMSD bond angle | 2.728 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.1.09) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.660 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.100 | 0.290 |
Number of reflections | 10278 | |
<I/σ(I)> | 9.2 | 2.2 |
Completeness [%] | 79.9 | 36 |
Redundancy | 1.9 | 0.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | pH 7.50 |