7NF5

Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2.

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	C 1 2 1
Unit cell lengths	110.017, 55.078, 47.525
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	49.060 - 1.940
R-factor	0.184
Rwork	0.182
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7alh
RMSD bond length	0.013
RMSD bond angle	1.071
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]	53.960	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.146
Number of reflections	20793	1422
<I/σ(I)>	8
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	0.997	0.637

Crystallization Conditions

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