6XBG
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW246
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 | P 1 21 1 |
| Unit cell lengths | 55.367, 98.854, 59.215 |
| Unit cell angles | 90.00, 108.23, 90.00 |
Refinement procedure
| Resolution | 37.150 - 1.450 |
| R-factor | 0.1826 |
| Rwork | 0.181 |
| R-free | 0.20570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7BRR |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.832 |
| 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 | 1.480 |
| High resolution limit [Å] | 1.450 | 3.940 | 1.450 |
| Rmerge | 0.086 | 0.045 | 1.063 |
| Rmeas | 0.099 | 0.051 | 1.232 |
| Rpim | 0.049 | 0.025 | 0.615 |
| Total number of observations | 410949 | ||
| Number of reflections | 105029 | 5344 | 5283 |
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 98.7 | 98.6 | 98.8 |
| Redundancy | 3.9 | 4 | 3.7 |
| CC(1/2) | 0.996 | 0.142 |
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 |
