7NTS
Crystal structure of the SARS-CoV-2 Main Protease with oxidized C145
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-21 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.978564 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.690, 52.960, 44.850 |
| Unit cell angles | 90.00, 102.95, 90.00 |
Refinement procedure
| Resolution | 47.828 - 1.477 |
| Rwork | 0.166 |
| R-free | 0.20720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7k3t |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.700 |
| Data reduction software | Aimless (0.7.4) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.03) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.828 | 1.570 |
| High resolution limit [Å] | 1.477 | 1.480 |
| Number of reflections | 42473 | 6567 |
| <I/σ(I)> | 11.7 | |
| Completeness [%] | 97.1 | 93.6 |
| Redundancy | 7.1 | |
| CC(1/2) | 0.998 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M NaFormate, 20% PEG 3350, 10% DMSO, 10% Glycerol |
