4I31
Crystal structure of HCV NS3/NS4A protease complexed with compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | RAYONIX SX-165mm |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 |
| Unit cell lengths | 94.243, 94.243, 82.075 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.541 - 1.930 |
| R-factor | 0.2175 |
| Rwork | 0.216 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.374 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.900 | 2.000 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.040 | 0.317 |
| Number of reflections | 31114 | |
| <I/σ(I)> | 14.6 | 3.9 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 4.56 | 3.86 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 3M NaCl, 0.1M Na Citrate pH6, 2.5% t-butanol, 20mM OBG, 5mM DTT, 3mM sodium azide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
