3UPI
Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 95 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-02-04 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.816, 106.538, 134.274 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.1916 |
| Rwork | 0.189 |
| R-free | 0.23550 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | BUSTER (2.9.4) |
| Refinement software | BUSTER (2.9.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.066 | 0.439 |
| Number of reflections | 87525 | |
| <I/σ(I)> | 8.9 | 2.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.97 | 300 | 12.2% w/v PEG3350, 0.1 M sodium citrate, pH 5.97, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
