6XFN
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW243
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.987 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.566, 54.317, 44.492 |
| Unit cell angles | 90.00, 100.86, 90.00 |
Refinement procedure
| Resolution | 38.200 - 1.700 |
| R-factor | 0.1972 |
| Rwork | 0.195 |
| R-free | 0.22820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yb7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.752 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
| Rmerge | 0.065 | 0.040 | 0.701 |
| Rmeas | 0.074 | 0.046 | 0.803 |
| Rpim | 0.036 | 0.022 | 0.387 |
| Total number of observations | 120459 | ||
| Number of reflections | 29333 | 1526 | 1445 |
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 98.9 | 98.3 | 99.8 |
| Redundancy | 4.1 | 4 | 4.2 |
| CC(1/2) | 0.998 | 0.692 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | 20% PEG3000, 0.1 M sodium citrate, pH 5.6 |
