7NG3

Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1.

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	2021-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 1
Unit cell lengths	47.282, 54.918, 59.503
Unit cell angles	114.65, 99.95, 90.54

Refinement procedure

Resolution	49.710 - 1.800
R-factor	0.1805
Rwork	0.179
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7BBE
RMSD bond length	0.011
RMSD bond angle	0.944
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.050	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.071
Number of reflections	47488	2756
<I/σ(I)>	10.4
Completeness [%]	96.6
Redundancy	3.4
CC(1/2)	0.998	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05M Magnesium chloride hexahydrate , 0.1M MES pH 6.5, 5 % w/vPEG 4000, 10% v/v 2-Propanol