2VU3
Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | RIGAKU CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.681, 71.516, 72.048 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.760 - 1.850 |
| R-factor | 0.2046 |
| Rwork | 0.202 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.910 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.060 | 0.400 |
| Number of reflections | 23998 | |
| <I/σ(I)> | 8.2 | 2 |
| Completeness [%] | 98.7 | 97.9 |
| Redundancy | 2.82 | 2.82 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.7 | 0.1M HEPES/NAOH PH7.0, 0.0475M AMMONIUM ACETATE, 12% W/V PEG 3350, pH 6.7 |
