8P86

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal.

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	2021-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	68.366, 99.351, 102.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 1.850
R-factor	0.1743
Rwork	0.173
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.143
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]	102.800	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.080
Number of reflections	60427	3669
<I/σ(I)>	12.6
Completeness [%]	99.9
Redundancy	6.3
CC(1/2)	0.998	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.06 M Magnesium chloride hexahydrate, 0.06 M Calcium chloride dihydrate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000