7ZB8

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 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	122.482, 81.289, 63.701
Unit cell angles	90.00, 90.22, 90.00

Refinement procedure

Resolution	46.450 - 2.480
R-factor	0.2508
Rwork	0.246
R-free	0.33190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.002
RMSD bond angle	0.397
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]	46.451	2.691
High resolution limit [Å]	2.477	2.477
Rpim	0.064	0.646
Number of reflections	16776	839
<I/σ(I)>	6.7	1.2
Completeness [%]	83.9	32.4
Redundancy	7.2	6.7
CC(1/2)	0.989	0.440

Crystallization Conditions

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