2YER
Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-01 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.160, 69.920, 103.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.940 - 1.830 |
| R-factor | 0.14667 |
| Rwork | 0.145 |
| R-free | 0.17538 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.280 |
| 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] | 103.000 | 1.930 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.030 | 0.050 |
| Number of reflections | 22780 | |
| <I/σ(I)> | 36.5 | 11.9 |
| Completeness [%] | 83.9 | 25 |
| Redundancy | 5.6 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.5 |
