9GHO

Structure of SARS-CoV-2 Main Protease (Mpro) with mutation of S284A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	113.198, 53.275, 44.841
Unit cell angles	90.00, 102.39, 90.00

Refinement procedure

Resolution	55.280 - 1.860
R-factor	0.198
Rwork	0.196
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.280	1.927
High resolution limit [Å]	1.860	1.860
Number of reflections	21743	2154
<I/σ(I)>	4.68
Completeness [%]	91.2
Redundancy	3.8
CC(1/2)	0.995	0.179

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	27.5 PEG 1500, 5 % DMSO, 0.1 M MIB