3UPH
Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors
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 | 2006-10-30 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 89.970, 106.328, 134.297 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.890 - 2.000 |
R-factor | 0.187 |
Rwork | 0.185 |
R-free | 0.22990 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.030 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | BUSTER (2.9.4) |
Refinement software | BUSTER (2.9.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.076 | |
Number of reflections | 76031 | |
Completeness [%] | 86.9 | 64.7 |
Redundancy | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.9 | 300 | 11.6% w/v PEG3350, 0.1 M sodium citrate, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 300K |