6P6V
HCV NS3/4A protease domain of genotype 5a in complex with glecaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-07-03 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.551, 60.147, 83.788 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.814 - 2.000 |
| R-factor | 0.1678 |
| Rwork | 0.165 |
| R-free | 0.21310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5voj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.799 |
| Data reduction software | HKL-3000 |
| Data scaling software | Aimless |
| Phasing software | MrBUMP |
| Refinement software | PHENIX ((1.14_3211: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.814 | 2.072 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.045 | 0.140 |
| Number of reflections | 13535 | 1289 |
| <I/σ(I)> | 44.17 | |
| Completeness [%] | 96.0 | |
| Redundancy | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M TMAO 0.1 M Tris pH 8.5 16% PEG 2000 MME 3 mM glecaprevir |
