8EJ7

Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97940
Spacegroup name	P 1 21 1
Unit cell lengths	44.870, 54.100, 114.010
Unit cell angles	90.00, 101.03, 90.00

Refinement procedure

Resolution	38.550 - 2.300
R-factor	0.2046
Rwork	0.201
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.009
RMSD bond angle	1.053
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.550	2.382
High resolution limit [Å]	2.300	2.300
Number of reflections	45438	23448
<I/σ(I)>	17.05
Completeness [%]	97.1
Redundancy	6.6
CC(1/2)	0.999	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Potassium Thiocyanate, 0.1 M Bis-Tris Propane pH 7.5, 20% PEG 3350