3TYQ
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] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-18 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.034, 106.863, 134.547 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.1696 |
| Rwork | 0.168 |
| R-free | 0.19530 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.280 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BUSTER-TNT (2.1.1) |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.046 | 0.317 |
| Number of reflections | 169874 | |
| <I/σ(I)> | 32 | 4.8 |
| Completeness [%] | 99.4 | 99.7 |
| Redundancy | 5.3 | 4.9 |
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 |
