3U4R
Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides
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 | 2006-06-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.922, 106.681, 134.317 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.1944 |
| Rwork | 0.192 |
| R-free | 0.23690 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.410 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 87454 | |
| Completeness [%] | 99.0 | 96.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 300 | 15.0% w/v Miralax (PEG3350), 0.1 M citrate, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
