6NZT
Crystal structure of HCV NS3/4A protease in complex with voxilaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2012-11-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.194, 59.009, 60.166 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.488 - 1.400 |
| R-factor | 0.1768 |
| Rwork | 0.176 |
| R-free | 0.19690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3m5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.440 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.049 | 0.300 |
| Number of reflections | 233937 | |
| <I/σ(I)> | 36.5 | |
| Completeness [%] | 99.2 | |
| Redundancy | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 8-12% PEG 3350, 0.1M ammonium sulfate, 0.1M MES pH 6.5 |
