9EX8

Free form of a mutant of SARS-CoV-2 main protease Mpro.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	C 1 2 1
Unit cell lengths	114.349, 53.239, 44.702
Unit cell angles	90.00, 102.91, 90.00

Refinement procedure

Resolution	43.570 - 1.800
R-factor	0.1935
Rwork	0.193
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.750
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.040	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.076	1.502
Rmeas	0.083	1.625
Rpim	0.031	0.609
Number of reflections	24239	1303
<I/σ(I)>	11.3	1.1
Completeness [%]	99.4
Redundancy	7.1
CC(1/2)	0.999	0.495

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500