3E51
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 | 2006-06-08 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.751, 106.384, 126.852 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.220 - 1.900 |
| R-factor | 0.2239 |
| Rwork | 0.222 |
| R-free | 0.27090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HCV POLYMERASE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.150 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.220 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 89373 | |
| <I/σ(I)> | 16.2 | |
| Completeness [%] | 97.5 | 96.3 |
| Redundancy | 6.3 | 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, 5 MM DTT, PH 4.7, transferred to PH 7.6 for soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
