3D28
Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-11-07 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 83.979, 104.881, 126.008 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.720 - 2.300 |
R-factor | 0.26 |
Rwork | 0.257 |
R-free | 0.31250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | HCV POLYMERASE |
RMSD bond length | 0.007 |
RMSD bond angle | 1.042 |
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] | 28.720 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.143 | |
Number of reflections | 43492 | |
<I/σ(I)> | 7.5 | |
Completeness [%] | 86.7 | 65.6 |
Redundancy | 2.7 |
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, 5 MM DTT, PH 4.7, TRANSFERRED to PH 7.6 FOR SOAKING AND DATA COLLECTION, VAPOR DIFFUSION, HANGING DROP, temperature 298K |