6XQS
Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Telaprevir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2020-06-01 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 110.608, 55.597, 48.748 |
| Unit cell angles | 90.00, 101.24, 90.00 |
Refinement procedure
| Resolution | 25.850 - 1.900 |
| R-factor | 0.1727 |
| Rwork | 0.171 |
| R-free | 0.20390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.119 |
| 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] | 27.730 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rpim | 0.024 | 0.386 |
| Number of reflections | 22390 | 1137 |
| <I/σ(I)> | 16.3 | 2.3 |
| Completeness [%] | 97.3 | 74.4 |
| Redundancy | 3.3 | |
| CC(1/2) | 0.999 | 0.715 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 287.15 | 18-22% PEG3350, 0.1 M Bis-Tris pH 7.0 |
