9EPL

Mpro from SARS-CoV-2 with 298Q 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	2022-10-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	114.260, 53.100, 44.630
Unit cell angles	90.00, 102.54, 90.00

Refinement procedure

Resolution	47.944 - 1.800
Rwork	0.148
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.107
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.950	1.610
High resolution limit [Å]	1.520	1.520
Number of reflections	36271	5851
<I/σ(I)>	11.7	0.55
Completeness [%]	90.0
Redundancy	2.45
CC(1/2)	0.990	0.343

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