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