9EWN

Mpro from SARS-CoV-2 with 4Q mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	I 1 2 1
Unit cell lengths	44.979, 53.680, 113.957
Unit cell angles	90.00, 100.82, 90.00

Refinement procedure

Resolution	48.402 - 2.113
Rwork	0.210
R-free	0.28060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.652
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.402	48.402	2.170
High resolution limit [Å]	2.110	8.960	2.110
Rmerge	0.137	0.071	2.153
Rmeas	0.162	0.084	2.538
Rpim	0.086	0.043	1.328
Number of reflections	15279	7073	938
<I/σ(I)>	7.6
Completeness [%]	99.1
Redundancy	6.7	6.1	7
CC(1/2)	0.996	0.995	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 3350, 200 mM magnesium chloride hexahydrate, 0.1 M Bis-Tris pH 5.5