2WPA
Optimisation of 6,6-Dimethyl Pyrrolo 3,4-c pyrazoles: Identification of PHA-793887, a Potent CDK Inhibitor Suitable for Intravenous Dosing
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 186.533, 186.533, 215.133 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.870 - 2.510 |
R-factor | 0.223 |
Rwork | 0.221 |
R-free | 0.26100 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | CNX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.100 | 0.530 |
Number of reflections | 75187 | |
<I/σ(I)> | 11 | 2.1 |
Completeness [%] | 99.3 | 98.9 |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 20% AMMONIUM SULPHATE,1M KCL, 40MM HEPES PH 7 |