8F44

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

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	55.416, 98.933, 59.337
Unit cell angles	90.00, 108.27, 90.00

Refinement procedure

Resolution	56.350 - 1.650
R-factor	0.183
Rwork	0.181
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
RMSD bond length	0.011
RMSD bond angle	1.034
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]	98.930	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.062	0.834
Rmeas	0.069	0.911
Rpim	0.028	0.361
Total number of observations	417393	33281
Number of reflections	72855	5397
<I/σ(I)>	12.2	1.9
Completeness [%]	99.9
Redundancy	5.7	6.2
CC(1/2)	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	20% (w/v) PEG 2,000 MME, 100 mM Tris, 200 mM Trimethylamine N-oxide dihydrate