2O5D
Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-10-22 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.420, 105.369, 126.431 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 99.000 - 2.200 |
| Rwork | 0.206 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.177 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.080 | 0.269 |
| Number of reflections | 58370 | |
| <I/σ(I)> | 10.8 | 5.3 |
| Completeness [%] | 99.5 | 99.3 |
| Redundancy | 12.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 5 | 295 | 20% PEG 4000, 5 mM DTT, 0.5M MES, 1.0 M NaCl, MICRO BATCH,, pH 5.0, EVAPORATION, temperature 295K |
