7DAV
The native crystal structure of COVID-19 main protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.941, 53.795, 44.716 |
| Unit cell angles | 90.00, 101.53, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.770 |
| R-factor | 0.2085 |
| Rwork | 0.206 |
| R-free | 0.24750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.997 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (2.2.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.800 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.070 | 0.542 |
| Number of reflections | 25744 | 1251 |
| <I/σ(I)> | 24.3 | 2.4 |
| Completeness [%] | 99.3 | |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 200mM KF and 15% PEG 3350 |
