3BSA
Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-ID-B |
Synchrotron site | APS |
Beamline | 14-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-03-04 |
Detector | MAR CCD 165 mm |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.536, 103.905, 125.932 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.880 - 2.300 |
R-factor | 0.244 |
Rwork | 0.242 |
R-free | 0.29900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HCV POLYMERASE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.151 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | EPMR |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 41.900 |
High resolution limit [Å] | 2.300 |
Number of reflections | 48377 |
Completeness [%] | 95.7 |
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 |