8F46

Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-10-30
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	54.989, 98.240, 58.625
Unit cell angles	90.00, 107.80, 90.00

Refinement procedure

Resolution	55.820 - 1.500
R-factor	0.1872
Rwork	0.185
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
RMSD bond length	0.009
RMSD bond angle	1.009
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.240	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.049	1.047
Rmeas	0.053	1.143
Rpim	0.022	0.453
Total number of observations	557362	42908
Number of reflections	94446	6934
<I/σ(I)>	14.2	1.7
Completeness [%]	99.8
Redundancy	5.9	6.2
CC(1/2)	0.999	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	25% (w/v) PEG 1500, 100 mM PCTP