3TYV
SAR development and discovery of potent indole-based inhibitors of the hepatitis C virus NS5B polymerase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2010-10-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.650, 106.720, 133.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.650 |
| R-factor | 0.1656 |
| Rwork | 0.164 |
| R-free | 0.18860 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | BUSTER (2.9.4) |
| Refinement software | BUSTER (2.9.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 134.000 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.038 | 0.490 |
| Number of reflections | 156759 | |
| <I/σ(I)> | 25.4 | 3.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 300 | 15.0% w/v Miralax (PEG3350), 0.1 M citrate, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
