8GXI

The crystal structure of SARS-CoV-2 main protease in complex with 14c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 1 2 1
Unit cell lengths	98.223, 81.223, 51.780
Unit cell angles	90.00, 114.51, 90.00

Refinement procedure

Resolution	42.360 - 1.690
R-factor	0.1675
Rwork	0.166
R-free	0.20320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.360	42.360	1.730
High resolution limit [Å]	1.690	7.560	1.690
Rmerge	0.047	0.034	1.114
Rmeas	0.051	0.037	1.219
Total number of observations	265779
Number of reflections	41076	477	2708
<I/σ(I)>	18.05	45.62	1.86
Completeness [%]	98.8	95.8	88.2
Redundancy	6.47	6.266	6.189
CC(1/2)	0.999	0.998	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293.15	5% polyethylene glycol (PEG) 6000, 3% DMSO, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml