2VTR
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 RU200 HR |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.262, 71.758, 71.346 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.680 - 1.890 |
| R-factor | 0.2095 |
| Rwork | 0.207 |
| R-free | 0.26130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| 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] | 36.680 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.060 | 0.160 |
| Number of reflections | 19117 | |
| <I/σ(I)> | 11.39 | 2.3 |
| Completeness [%] | 86.3 | 76.8 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.7 | 0.1M HEPES/NAOH PH7.0 0.0475M AMMONIUM ACETATE 12% W/V PEG3350, pH 6.7 |
