3BR9
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 | 2005-09-08 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 84.502, 104.311, 125.693 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.600 - 2.300 |
R-factor | 0.195 |
Rwork | 0.192 |
R-free | 0.25100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HCV POLYMERASE |
RMSD bond length | 0.013 |
RMSD bond angle | 1.401 |
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] | 28.600 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.081 | 0.436 |
Number of reflections | 45268 | |
<I/σ(I)> | 18 | 3.3 |
Completeness [%] | 90.5 | 78 |
Redundancy | 4.9 | 4.5 |
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 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |