3H2L
Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-02-10 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.548, 106.908, 126.575 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.500 - 1.900 |
| R-factor | 0.22249 |
| Rwork | 0.221 |
| R-free | 0.25825 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HCV NS5B POLYMERASE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.163 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0004) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.500 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 88942 | |
| <I/σ(I)> | 14.9 | 1.2 |
| Completeness [%] | 95.9 | 91 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 298 | 20% PEG 4000, 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 |
