3BSC
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 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.336, 106.550, 127.273 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.800 - 2.650 |
R-factor | 0.211 |
Rwork | 0.208 |
R-free | 0.27700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HCV POLYMERASE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.153 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | EPMR |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.800 | 2.740 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.158 | 0.621 |
Number of reflections | 34268 | |
<I/σ(I)> | 9.4 | 2.2 |
Completeness [%] | 99.7 | 99.4 |
Redundancy | 5.4 | 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 pH 4.7, 5 mM DTT. Transferred to pH 7.6 for soaking., VAPOR DIFFUSION, HANGING DROP, temperature 298K |