8DKZ

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	C 1 2 1
Unit cell lengths	121.990, 82.250, 63.880
Unit cell angles	90.00, 90.67, 90.00

Refinement procedure

Resolution	46.770 - 3.000
R-factor	0.2376
Rwork	0.233
R-free	0.31760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.011
RMSD bond angle	1.420
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]	46.770	3.100
High resolution limit [Å]	3.000	3.000
Number of reflections	12555	12555
<I/σ(I)>	13.15
Completeness [%]	94.6
Redundancy	6.7
CC(1/2)	0.998	0.598

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