7C8B
Crystal structure of the SARS-CoV-2 main protease in complex with Z-VAD(OMe)-FMK
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 | 2020-05-18 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.978531 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.260, 82.300, 51.765 |
| Unit cell angles | 90.00, 115.58, 90.00 |
Refinement procedure
| Resolution | 19.520 - 2.200 |
| R-factor | 0.179 |
| Rwork | 0.177 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7c7p |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.435 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.520 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.066 | 0.544 |
| Number of reflections | 18897 | 1739 |
| <I/σ(I)> | 21.4 | 3.9 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 11% PEG 4000, 0.1M MES pH 6.5 |
