3GYN
Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-05-14 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.864, 106.391, 126.567 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.150 - 2.150 |
| R-factor | 0.22771 |
| Rwork | 0.225 |
| R-free | 0.27574 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HCV POLYMERASE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.027 |
| 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] | 34.150 | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.158 | 0.959 |
| Number of reflections | 63836 | |
| <I/σ(I)> | 13.6 | 1.93 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.9 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 298 | 20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, TRANSFERRED TO PH 7.6 FOR SOAKING, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
