7CX9
Crystal structure of the SARS-CoV-2 main protease in complex with INZ-1
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 | 2020-06-08 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.978531 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.236, 82.900, 51.489 |
| Unit cell angles | 90.00, 115.12, 90.00 |
Refinement procedure
| Resolution | 19.440 - 1.730 |
| Rwork | 0.170 |
| R-free | 0.20920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7c7p |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.867 |
| 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] | 19.440 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.057 | 1.046 |
| Rpim | 0.019 | 0.345 |
| Number of reflections | 37429 | 1963 |
| <I/σ(I)> | 21.6 | 2.2 |
| Completeness [%] | 97.2 | 93.3 |
| Redundancy | 10.1 | |
| CC(1/2) | 0.999 | 0.799 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1M MES pH5.0; 11% PEG 4000. |
