3SKE
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 | 90.700, 107.260, 134.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.970 |
R-factor | 0.169 |
Rwork | 0.167 |
R-free | 0.19950 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 0.970 |
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] | 134.220 | 2.070 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.060 | 0.478 |
Number of reflections | 93800 | |
<I/σ(I)> | 18.9 | 3.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | 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 |