3P8N
Crystal structure of HCV NS3/NS4A protease complexed with BI 201335
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 |
| Unit cell lengths | 94.874, 94.874, 81.880 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 1.900 |
| Rwork | 0.203 |
| R-free | 0.24190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.132 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.073 | 0.052 | 0.612 |
| Number of reflections | 32357 | ||
| <I/σ(I)> | 12.6 | ||
| Completeness [%] | 98.0 | 99.9 | 85.4 |
| Redundancy | 10.6 | 11.6 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 3M NaCl, 0.1M Na Citrate, 2.5% T-butanol, 20mM OBG, 5mM DTT, 3mM sodium azide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
