6XQT
Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Narlaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2020-06-03 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.516, 54.473, 114.491 |
| Unit cell angles | 90.00, 101.48, 90.00 |
Refinement procedure
| Resolution | 28.050 - 2.300 |
| R-factor | 0.2279 |
| Rwork | 0.225 |
| R-free | 0.27690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.937 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.18.1_3865: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.050 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rpim | 0.092 | 1.103 |
| Number of reflections | 25225 | 2453 |
| <I/σ(I)> | 5.6 | |
| Completeness [%] | 96.2 | 99.4 |
| Redundancy | 4.1 | |
| CC(1/2) | 0.995 | 0.519 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287.15 | 18-22% PEG3350, 0.1 M Bis-Tris pH 7.0 |
