9EOX
SARS-CoV2 major protease in covalent complex with a soluble inhibitor.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-21 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979499 |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.463, 85.052, 93.897 |
| Unit cell angles | 79.50, 87.62, 84.14 |
Refinement procedure
| Resolution | 46.390 - 2.540 |
| R-factor | 0.19073 |
| Rwork | 0.189 |
| R-free | 0.23127 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.218 |
| 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] | 46.390 | 2.760 |
| High resolution limit [Å] | 2.540 | 2.540 |
| Rmerge | 0.187 | 0.628 |
| Rmeas | 0.220 | 0.734 |
| Rpim | 0.115 | 0.379 |
| Number of reflections | 41800 | 2090 |
| <I/σ(I)> | 4.6 | 1.4 |
| Completeness [%] | 60.0 | 13.5 |
| Redundancy | 3.6 | 3.7 |
| CC(1/2) | 0.977 | 0.635 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18% w/v PEG3350 0.2M potassium-thiocyanate 0.1M bis-tris propane pH 8.7 |
