8R19
SARS-CoV-2 Mpro (Omicron, P132H) free enzyme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.003 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.079, 53.200, 112.825 |
| Unit cell angles | 90.00, 100.32, 90.00 |
Refinement procedure
| Resolution | 43.990 - 1.910 |
| R-factor | 0.1983 |
| Rwork | 0.196 |
| R-free | 0.23720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.092 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.990 | 1.980 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Number of reflections | 20086 | 1965 |
| <I/σ(I)> | 9.74 | |
| Completeness [%] | 95.5 | |
| Redundancy | 2 | |
| CC(1/2) | 0.999 | 0.930 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | PEG 3350 20% Ethylene glycol 10% |
