7ZB6

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.82656
Spacegroup name	C 1 2 1
Unit cell lengths	122.881, 81.358, 63.563
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	46.390 - 2.120
R-factor	0.2628
Rwork	0.261
R-free	0.29770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.004
RMSD bond angle	0.614
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.837	2.352
High resolution limit [Å]	2.120	2.120
Rpim	0.052	0.660
Number of reflections	22618	1131
<I/σ(I)>	7.6	1.4
Completeness [%]	91.9	61.7
Redundancy	7.1	7.4
CC(1/2)	0.994	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, DMSO, Sodium citrate, MES