8EJ9

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	2022-01-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979460
Spacegroup name	C 1 2 1
Unit cell lengths	114.620, 54.500, 44.850
Unit cell angles	90.00, 101.19, 90.00

Refinement procedure

Resolution	31.450 - 2.500
R-factor	0.2595
Rwork	0.256
R-free	0.32870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.005
RMSD bond angle	0.683
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]	31.450	2.589
High resolution limit [Å]	2.500	2.500
Number of reflections	17858	9246
<I/σ(I)>	8.73
Completeness [%]	97.0
Redundancy	6.7
CC(1/2)	0.996	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Sodium Fluoride, 20% PEG 3350