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 |