3BR9
Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-09-08 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.502, 104.311, 125.693 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.600 - 2.300 |
| R-factor | 0.195 |
| Rwork | 0.192 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HCV POLYMERASE |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.401 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.600 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.081 | 0.436 |
| Number of reflections | 45268 | |
| <I/σ(I)> | 18 | 3.3 |
| Completeness [%] | 90.5 | 78 |
| Redundancy | 4.9 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298 | 20% PEG 4K, 50 mM ammonium sulfate, 100 mM sodium acetate, 5 mM DTT, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
