8E5X

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-04-06
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.385, 98.449, 59.120
Unit cell angles	90.00, 108.28, 90.00

Refinement procedure

Resolution	25.410 - 1.700
R-factor	0.181
Rwork	0.179
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.400	46.400	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.084	0.023	1.319
Total number of observations	747893	5364	24252
Number of reflections	66176	467	3513
<I/σ(I)>	22.1	91.5	1.5
Completeness [%]	100.0	98.9	100
Redundancy	11.3	11.5	6.9
CC(1/2)	0.999	1.000	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20% (w/v) PEG 3350, 100 mM Bis-Trs Propane, 200 mM KSCN