8DJJ

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	114.110, 53.930, 44.710
Unit cell angles	90.00, 102.07, 90.00

Refinement procedure

Resolution	48.560 - 2.510
R-factor	0.2209
Rwork	0.218
R-free	0.27980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wtm
RMSD bond length	0.002
RMSD bond angle	0.507
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]	48.560	2.600
High resolution limit [Å]	2.510	2.510
Number of reflections	8994	736
<I/σ(I)>	14.96
Completeness [%]	97.1
Redundancy	6.2
CC(1/2)	0.997	0.887

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