7BFB
Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 11.2C |
Synchrotron site | ELETTRA |
Beamline | 11.2C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9719 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.739, 100.455, 104.597 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.300 - 2.050 |
R-factor | 0.1846 |
Rwork | 0.184 |
R-free | 0.19910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bb2 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.678 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4085) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.450 | 2.110 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.086 | 1.264 |
Number of reflections | 91004 | 6932 |
<I/σ(I)> | 12.3 | |
Completeness [%] | 99.8 | |
Redundancy | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.12M alcohols (1,6-Hexanediol; 1-Butanol; 1,2-Propanediol; 2-Propanol; 1,4-Butanediol; 1,3-Propanediol), 0.1M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME, 10 % w/v PEG 20000 |