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 |