2CGU
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 | 44.993, 65.787, 54.625 |
| Unit cell angles | 90.00, 102.28, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.500 |
| R-factor | 0.185 |
| Rwork | 0.181 |
| R-free | 0.27100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ia8 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.059 |
| 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 | 2.570 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.080 | 0.230 |
| Number of reflections | 11961 | |
| <I/σ(I)> | 10.6 | 2.3 |
| Completeness [%] | 70.5 | 22.1 |
| Redundancy | 4.1 | 0.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.50 |
