8DK8

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	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97940
Spacegroup name	P 1
Unit cell lengths	44.620, 54.470, 62.810
Unit cell angles	115.72, 99.58, 90.06

Refinement procedure

Resolution	43.850 - 2.600
R-factor	0.2007
Rwork	0.196
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.009
RMSD bond angle	1.215
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]	43.850	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	52297	15199
<I/σ(I)>	9.36
Completeness [%]	93.9
Redundancy	3.4
CC(1/2)	0.995	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Ammonium Phosphate, 0.1 M Tris, 50 % MPD