2C3L
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-06-26 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.980, 65.862, 58.086 |
| Unit cell angles | 90.00, 94.63, 90.00 |
Refinement procedure
| Resolution | 65.940 - 2.350 |
| R-factor | 0.189 |
| Rwork | 0.185 |
| R-free | 0.27900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ia8 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.289 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.09) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.410 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.090 | 0.350 |
| Number of reflections | 14217 | |
| <I/σ(I)> | 9.6 | 3.7 |
| Completeness [%] | 95.1 | 82.9 |
| Redundancy | 2 | 1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.50 |
