2C3J
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-11-20 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.039, 65.853, 54.582 |
| Unit cell angles | 90.00, 102.53, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.100 |
| R-factor | 0.186 |
| Rwork | 0.182 |
| R-free | 0.26200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ia8 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.100 |
| Data reduction software | HKL-2000 |
| 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 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.080 | 0.450 |
| Number of reflections | 19586 | |
| <I/σ(I)> | 14.7 | 2.4 |
| Completeness [%] | 98.1 | 99.8 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.50 |
