3SV8
Crystal structure of NS3/4A protease variant D168A in complex with Telaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-03-31 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 69.532, 69.532, 79.051 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.990 - 2.500 |
| R-factor | 0.2089 |
| Rwork | 0.205 |
| R-free | 0.28250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.352 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.690 |
| High resolution limit [Å] | 2.500 | 5.590 | 2.500 |
| Rmerge | 0.136 | 0.063 | 0.561 |
| Number of reflections | 7049 | ||
| <I/σ(I)> | 9.7 | ||
| Completeness [%] | 99.9 | 98.8 | 100 |
| Redundancy | 7.2 | 7.2 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop, vapor diffusion | 6.2 | 295 | 20-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K |
