2VTA
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 | 53.457, 71.316, 72.458 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.300 - 2.000 |
| R-factor | 0.2356 |
| Rwork | 0.233 |
| R-free | 0.28010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.300 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.400 |
| Number of reflections | 17897 | |
| <I/σ(I)> | 7.2 | 1.7 |
| Completeness [%] | 92.7 | 87.3 |
| Redundancy | 2.72 | 2.66 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.1M HEPES/NAOH PH7.4, 42.5MM AMMONIUM ACETATE, 7%(W/V)PEG 3350 |
