8P55

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132.

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	2021-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	67.630, 100.704, 103.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.190 - 1.850
R-factor	0.168
Rwork	0.166
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.012
RMSD bond angle	1.018
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.630	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.121
Number of reflections	60402	3671
<I/σ(I)>	7.1
Completeness [%]	99.5
Redundancy	4.2
CC(1/2)	0.994	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12 M Diethylene glycol 0.12M Triethylene glycol 0.12M Tetraethylene glycol 0.12M Pentaethylene glycol, 0.1M imidazole/MES pH 6.5, 20% v/v Ethylene glycol 10 % w/v PEG 8000