7ZB7

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Y54F at 1.63 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	2021-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97624
Spacegroup name	C 1 2 1
Unit cell lengths	113.757, 53.486, 44.592
Unit cell angles	90.00, 102.03, 90.00

Refinement procedure

Resolution	55.630 - 1.630
R-factor	0.1762
Rwork	0.174
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.004
RMSD bond angle	0.761
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]	55.630	1.760
High resolution limit [Å]	1.630	1.630
Rpim	0.034	0.665
Number of reflections	23935	1158
<I/σ(I)>	12.8	1.4
Completeness [%]	92.2	51.7
Redundancy	16.8	16.2
CC(1/2)	0.999	0.525

Crystallization Conditions

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