2YEX
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors
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 | 2003-04-10 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.352, 70.770, 104.327 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.920 - 1.300 |
| R-factor | 0.13503 |
| Rwork | 0.134 |
| R-free | 0.16415 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.507 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.060 | 0.520 |
| Number of reflections | 62083 | |
| <I/σ(I)> | 13.3 | 1.7 |
| Completeness [%] | 83.6 | 34.3 |
| Redundancy | 2.8 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.5 |
