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 |