3U4O
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 | 2010-11-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.760, 106.790, 133.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.770 |
R-factor | 0.169 |
Rwork | 0.168 |
R-free | 0.19550 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 0.980 |
Data scaling software | autoPROC |
Phasing software | autoBUSTER |
Refinement software | BUSTER (2.11.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 133.820 | 1.860 |
High resolution limit [Å] | 1.760 | 1.760 |
Number of reflections | 127646 | |
Completeness [%] | 99.7 | 99.5 |
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 |