8E64

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-05-14
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.212, 98.501, 58.705
Unit cell angles	90.00, 107.92, 90.00

Refinement procedure

Resolution	46.350 - 1.750
R-factor	0.176
Rwork	0.174
R-free	0.21200
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]	46.350	46.350	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.061	0.021	1.023
Total number of observations	448771	5490	13498
Number of reflections	60148	451	3327
<I/σ(I)>	22.4	109.1	1.4
Completeness [%]	99.9	99	99.5
Redundancy	7.5	12.2	4.1
CC(1/2)	0.999	1.000	0.548

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