3E51
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 | 2006-06-08 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.751, 106.384, 126.852 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.220 - 1.900 |
R-factor | 0.2239 |
Rwork | 0.222 |
R-free | 0.27090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HCV POLYMERASE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.150 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | EPMR |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.220 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 89373 | |
<I/σ(I)> | 16.2 | |
Completeness [%] | 97.5 | 96.3 |
Redundancy | 6.3 | 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, 5 MM DTT, PH 4.7, transferred to PH 7.6 for soaking and data collection, VAPOR DIFFUSION, HANGING DROP, temperature 298K |