3QGI
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-[(2S)-butan-2-yl]-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 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-03-29 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.400, 84.300, 132.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.350 - 1.800 |
R-factor | 0.1618 |
Rwork | 0.161 |
R-free | 0.18880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3XXX NS5B 1A |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
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 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.089 | 0.460 |
Number of reflections | 62602 | |
<I/σ(I)> | 18.2 | 3.5 |
Completeness [%] | 97.6 | 96.2 |
Redundancy | 4.8 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 277 | 25.5% (w/v) PEG 4000, 170 mM (NH4)2SO4, 15% (v/v) glycerol, pH 7.3, vapor diffusion, hanging drop, temperature 277K |