9C8Q
Co-structure of Main Protease of SARS-CoV-2 (COVID-19) with covalent inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.335, 53.680, 44.625 |
| Unit cell angles | 90.00, 101.10, 90.00 |
Refinement procedure
| Resolution | 56.590 - 1.692 |
| R-factor | 0.1917 |
| Rwork | 0.190 |
| R-free | 0.23020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (23-JAN-2024)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.590 | 1.780 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.047 | 0.239 |
| Rmeas | 0.057 | 0.309 |
| Rpim | 0.031 | 0.192 |
| Total number of observations | 85040 | 6333 |
| Number of reflections | 28558 | 3348 |
| <I/σ(I)> | 10.3 | 2.1 |
| Completeness [%] | 95.2 | |
| Redundancy | 3 | 1.9 |
| CC(1/2) | 0.993 | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 25% Peg 1500, 0.1M MIB pH 7.0 |
