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 |
