9KSH
Crystal structure of SARS-CoV-2 main protease in complex with compound 1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 96.642, 81.132, 51.277 |
| Unit cell angles | 90.00, 114.66, 90.00 |
Refinement procedure
| Resolution | 43.910 - 1.910 |
| R-factor | 0.1859 |
| Rwork | 0.184 |
| R-free | 0.23160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.956 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.960 |
| High resolution limit [Å] | 1.900 | 1.910 |
| Number of reflections | 28059 | 3863 |
| <I/σ(I)> | 8.21 | |
| Completeness [%] | 97.8 | |
| Redundancy | 3.419 | |
| CC(1/2) | 0.990 | 0.550 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | 0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v) |
