2YDI
Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-12-05 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.069, 65.989, 58.252 |
| Unit cell angles | 90.00, 93.79, 90.00 |
Refinement procedure
| Resolution | 37.160 - 1.600 |
| R-factor | 0.16773 |
| Rwork | 0.167 |
| R-free | 0.20045 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.272 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.160 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.050 | 0.200 |
| Number of reflections | 39316 | |
| <I/σ(I)> | 6.2 | 4 |
| Completeness [%] | 87.6 | 39.7 |
| Redundancy | 2.2 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
