3SKA
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
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 | 2010-11-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.670, 106.970, 133.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.730 |
| R-factor | 0.1698 |
| Rwork | 0.169 |
| R-free | 0.19410 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER (2.9.4) |
| Refinement software | BUSTER (2.9.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 133.740 | 1.820 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.042 | 0.478 |
| Number of reflections | 136831 | |
| <I/σ(I)> | 25.3 | 4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 300 | 15.0 w/v Miralax (polyethylene glycol 3350) 0.1 M citrate, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
