7AX6
Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-04-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.915, 52.973, 44.763 |
| Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
| Resolution | 47.730 - 1.950 |
| R-factor | 0.1895 |
| Rwork | 0.187 |
| R-free | 0.24850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ynq |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.730 | 1.950 |
| High resolution limit [Å] | 1.888 | 1.888 |
| Number of reflections | 20491 | 1745 |
| <I/σ(I)> | 10.27 | |
| Completeness [%] | 98.3 | |
| Redundancy | 3.8 | |
| CC(1/2) | 0.998 | 0.495 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 291 | 25% peg 1500, 5% dmso, 0.1 M MIB |
