3QGH
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-01 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.300, 84.700, 132.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.930 - 2.140 |
| R-factor | 0.166 |
| Rwork | 0.165 |
| R-free | 0.20430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | DERIVED FROM PDB ENTRY 3Q0Z NS5B |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.9.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.220 |
| High resolution limit [Å] | 2.140 | 2.140 |
| Rmerge | 0.166 | 0.515 |
| Number of reflections | 38895 | |
| <I/σ(I)> | 15.7 | 5.2 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 7.8 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 277 | 16% (w/v) PEG 8000, 40 mM potassium phosphate, 20% (v/v) glycerol, pH 7.3, vapor diffusion, hanging drop, temperature 277K |
