8V4U
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 98 |
Detector technology | PIXEL |
Collection date | 2021-11-09 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.407, 54.138, 115.150 |
Unit cell angles | 90.00, 101.86, 90.00 |
Refinement procedure
Resolution | 112.690 - 1.819 |
R-factor | 0.2186 |
Rwork | 0.216 |
R-free | 0.26400 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
Data reduction software | autoPROC |
Data scaling software | STARANISO |
Phasing software | DIMPLE |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 112.690 | 2.000 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.089 | 0.759 |
Rpim | 0.057 | 0.485 |
Number of reflections | 33628 | 1682 |
<I/σ(I)> | 8.3 | 1.5 |
Completeness [%] | 92.4 | 53.4 |
Redundancy | 3.5 | 3.4 |
CC(1/2) | 0.998 | 0.618 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20.0% w/v PEG 3350 and 0.2 M potassium sodium tartrate tetrahydrate |