9EWM

Mpro from SARS-CoV-2 with R4Q R298Q double mutations

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	2023-02-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9677
Spacegroup name	C 1 2 1
Unit cell lengths	117.136, 53.802, 45.286
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	48.802 - 2.630
Rwork	0.239
R-free	0.33600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.600
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]	57.650	2.850
High resolution limit [Å]	2.630	2.630
Number of reflections	12088	979
<I/σ(I)>	6.3
Completeness [%]	83.1
Redundancy	6.5
CC(1/2)	0.989	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350, 0.1 mM benzamidine hydrochloride, 200 mM potassium formate