8F45

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-11-09
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.066, 98.602, 58.983
Unit cell angles	90.00, 107.93, 90.00

Refinement procedure

Resolution	41.690 - 1.650
R-factor	0.1734
Rwork	0.172
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
RMSD bond length	0.011
RMSD bond angle	1.084
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]	46.270	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.064	1.212
Rmeas	0.066	1.287
Rpim	0.016	0.430
Total number of observations	1065514	31335
Number of reflections	71989	3567
<I/σ(I)>	30.6	1.9
Completeness [%]	100.0
Redundancy	14.8	8.8
CC(1/2)	1.000	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	28% (w/v) PEG 2000 MME, 100 mM Bis-Tris