7Z2K

Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	67.764, 101.002, 103.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.480 - 1.650
R-factor	0.1859
Rwork	0.185
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ar5
RMSD bond length	0.011
RMSD bond angle	1.141
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.480	1.713
High resolution limit [Å]	1.650	1.650
Rmerge	0.091
Rmeas	0.097
Rpim	0.035
Number of reflections	85112	8287
<I/σ(I)>	13.35	1.32
Completeness [%]	99.3	98.46
Redundancy	7.6	7.8
CC(1/2)	0.999	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	PEG 1500 25%, MIB pH 7.5 0.1 M, 5% DMSO