2CLX
4-Arylazo-3,5-diamino-1H-pyrazole CDK Inhibitors: SAR Study, Crystal Structure in Complex with CDK2, Selectivity, and Cellular Effects
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-D |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-12-01 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.370, 70.750, 72.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.000 - 1.800 |
R-factor | 0.18 |
Rwork | 0.178 |
R-free | 0.23100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c5y |
RMSD bond length | 0.011 |
RMSD bond angle | 1.994 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.900 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.040 | 0.370 |
Number of reflections | 25793 | |
<I/σ(I)> | 16.9 | 2.8 |
Completeness [%] | 99.3 | 97.5 |
Redundancy | 3.43 | 2.67 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 277 | 10% PEG 3350, NAF, PH 7.0, VAPOUR DIFFUSION, HANGING DROP, TEMPERATURE 277K |