8DMN

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 BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	114.290, 54.050, 44.780
Unit cell angles	90.00, 101.02, 90.00

Refinement procedure

Resolution	31.770 - 2.300
R-factor	0.2144
Rwork	0.211
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.002
RMSD bond angle	0.521
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]	31.770	2.382
High resolution limit [Å]	2.300	2.300
Number of reflections	22781	1097
<I/σ(I)>	17.4
Completeness [%]	97.4
Redundancy	14.7
CC(1/2)	0.997	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M NaCl, 0.1 M HEPES pH 7.0, 20% PEG 6000