9EUS

Mpro from SARS-CoV-2 with R298A mutation

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	2022-11-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.03323
Spacegroup name	P 1 21 1
Unit cell lengths	44.825, 53.392, 114.514
Unit cell angles	90.00, 101.05, 90.00

Refinement procedure

Resolution	48.227 - 2.000
Rwork	0.228
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.625
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.230	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	245946	17804
<I/σ(I)>	6
Completeness [%]	97.7
Redundancy	7
CC(1/2)	0.994	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350, 0.18 mM benzamidine hydrochloride, 200 mM potassium formate