8GXG

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

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	96.399, 81.646, 54.436
Unit cell angles	90.00, 117.19, 90.00

Refinement procedure

Resolution	29.740 - 1.690
R-factor	0.1683
Rwork	0.167
R-free	0.20610
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]	29.740	29.740	1.740
High resolution limit [Å]	1.690	7.570	1.690
Rmerge	0.046	0.027	0.977
Rmeas	0.050	0.029	1.060
Total number of observations	279908
Number of reflections	41338	467	2878
<I/σ(I)>	21.27	60.87	2.17
Completeness [%]	98.8	93.2	94
Redundancy	6.771	6.36	6.576
CC(1/2)	0.999	0.999	0.813

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