9EO6
SARS-CoV2 major protease in complex with a covalent inhibitor SLL11.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.815, 85.743, 93.912 |
| Unit cell angles | 79.25, 87.44, 83.86 |
Refinement procedure
| Resolution | 46.160 - 2.110 |
| R-factor | 0.21063 |
| Rwork | 0.208 |
| R-free | 0.25710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.278 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.160 | 2.310 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Rmerge | 0.129 | 0.797 |
| Rmeas | 0.152 | 0.947 |
| Rpim | 0.080 | 0.504 |
| Number of reflections | 76783 | 3839 |
| <I/σ(I)> | 7.3 | 1.6 |
| Completeness [%] | 63.1 | 13.3 |
| Redundancy | 3.6 | |
| CC(1/2) | 0.991 | 0.525 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 18% w/v PEG3350 0.2M KSCN 0.1M Bis-Tris Propanol pH 8.5 |
