9GI6

Structure of SARS-CoV-2 Main Protease (Mpro) with mutation of N214A

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	2022-03-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0322
Spacegroup name	P 21 21 21
Unit cell lengths	67.807, 100.574, 102.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.280 - 1.830
R-factor	0.1756
Rwork	0.174
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.854
Data reduction software	xia2
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	2.010
High resolution limit [Å]	1.830	1.830
Number of reflections	42912	15980
<I/σ(I)>	12.1
Completeness [%]	94.8
Redundancy	7.5
CC(1/2)	0.997	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.12 M ethylene glycols (Diethylene glycol; Triethylene glycol; Tetraethylene glycol; Pentaethylene glycol); 0.1 M buffer system 3 (Morpheus; 1.0 M Tris (base), BICINE); pH 8.5 and 50% (v/v) Precipitant Mix 1 (Morpheus; 40 % (v/v) PEG 500 MME, 20 % (w/v) PEG 20000)