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 |
