3BSC
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 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.336, 106.550, 127.273 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.800 - 2.650 |
| R-factor | 0.211 |
| Rwork | 0.208 |
| R-free | 0.27700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HCV POLYMERASE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.153 |
| 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] | 29.800 | 2.740 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.158 | 0.621 |
| Number of reflections | 34268 | |
| <I/σ(I)> | 9.4 | 2.2 |
| Completeness [%] | 99.7 | 99.4 |
| Redundancy | 5.4 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 298 | 20% PEG 4K, 50 mM Ammonium Sulfate, 100 mM Sodium Acetate pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K |
