8VQX
Structure of SARS-CoV-2 main protease with potent peptide aldehyde inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-11-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9765 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.457, 81.533, 51.888 |
| Unit cell angles | 90.00, 114.35, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.350 |
| R-factor | 0.18155 |
| Rwork | 0.180 |
| R-free | 0.20412 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.486 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.270 | 1.340 |
| High resolution limit [Å] | 1.320 | 1.320 |
| Rmerge | 0.042 | 0.888 |
| Rmeas | 0.049 | 1.110 |
| Rpim | 0.025 | 0.653 |
| Total number of observations | 323831 | 9716 |
| Number of reflections | 84400 | 3774 |
| <I/σ(I)> | 15 | 1 |
| Completeness [%] | 97.6 | |
| Redundancy | 3.8 | 2.6 |
| CC(1/2) | 0.999 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 32% PEG 2K MME, 0.1M bis-tris |
