3D5M
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 | 2006-08-28 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.304, 106.765, 126.254 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.000 - 2.200 |
| R-factor | 0.2107 |
| Rwork | 0.208 |
| R-free | 0.26137 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HCV POLYMERASE |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.156 |
| 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] | 29.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.010 | |
| Number of reflections | 59786 | |
| <I/σ(I)> | 18.1 | |
| Completeness [%] | 99.7 | 99.5 |
| Redundancy | 6.4 |
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 4.7, TRANSFERRED TO PH 7.4 FOR SOAKING AND DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
