8DKJ

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	2022-01-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97940
Spacegroup name	C 1 2 1
Unit cell lengths	115.560, 54.060, 45.130
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	28.350 - 2.110
R-factor	0.1972
Rwork	0.195
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.008
RMSD bond angle	0.919
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]	28.350	2.185
High resolution limit [Å]	2.110	2.110
Number of reflections	30479	1558
<I/σ(I)>	1.16
Completeness [%]	98.8	99.3
Redundancy	6.9
CC(1/2)	0.997	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M LiCl, 0.1 M Tris pH 8.0, 20% PEG 6000