7RFR
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2020-06-08 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.830, 100.610, 103.420 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.110 - 1.626 |
| R-factor | 0.1955 |
| Rwork | 0.194 |
| R-free | 0.22810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.115 | 1.732 |
| High resolution limit [Å] | 1.626 | 1.626 |
| Number of reflections | 59000 | 2951 |
| <I/σ(I)> | 12.5 | |
| Completeness [%] | 65.8 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.998 | 0.564 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 294 | 0.1 M MES, pH 6.0, 20.0% w/v PEG6000, 0.2 M sodium chloride |
