4NWL
Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-06-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.541 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.412, 67.761, 61.307 |
| Unit cell angles | 90.00, 108.46, 90.00 |
Refinement procedure
| Resolution | 36.350 - 2.200 |
| R-factor | 0.248 |
| Rwork | 0.246 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 3.100 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 4.740 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.093 | 0.060 |
| Number of reflections | 17859 | |
| <I/σ(I)> | 12.3 | 17.7 |
| Completeness [%] | 99.4 | 99.8 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
