8H6I

The crystal structure of SARS-CoV-2 3C-like protease Double Mutant (L50F and E166V) in complex with a traditional Chinese Medicine Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978490
Spacegroup name	C 1 2 1
Unit cell lengths	115.038, 53.703, 44.505
Unit cell angles	90.00, 102.93, 90.00

Refinement procedure

Resolution	43.380 - 1.900
R-factor	0.2007
Rwork	0.198
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vic
Data reduction software	autoPROC
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.380	43.380	2.010
High resolution limit [Å]	1.900	5.670	1.900
Rmerge	0.075	0.095	0.426
Rmeas	0.082	0.104	0.464
Number of reflections	20854	816	3279
<I/σ(I)>	12.15	18.44	5.02
Completeness [%]	98.8	97.7	97.3
Redundancy	6.502	6.27	6.263
CC(1/2)	0.996	0.990	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2% w/v Lidocaine hydrochloride monohydrate, 0.2% w/v Procaine hydrochloride, 0.2% w/v Proparacaine hydrochloride, 0.2% w/v tetracaine hydrochloride, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v ethylene glycol, 10% w/v PEG 8,000