9EOR
SARS-CoV2 major protease in complex with a covalent inhibitor SLL12.
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) | 0.976254 |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.827, 85.558, 93.668 |
| Unit cell angles | 78.96, 87.18, 83.17 |
Refinement procedure
| Resolution | 43.910 - 2.250 |
| R-factor | 0.24322 |
| Rwork | 0.241 |
| R-free | 0.28912 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.257 |
| 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] | 43.910 | 2.440 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.157 | 0.683 |
| Rmeas | 0.186 | 0.812 |
| Rpim | 0.098 | 0.433 |
| Number of reflections | 58705 | 2937 |
| <I/σ(I)> | 6.7 | 1.8 |
| Completeness [%] | 58.8 | 13.9 |
| Redundancy | 3.5 | 3.4 |
| CC(1/2) | 0.989 | 0.597 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% w/v PEG3350 0.2M potassium-thiocyanate 0.1M bis-tris propane pH 8.5 |
