8E5Z

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	291
Detector technology	PIXEL
Collection date	2021-10-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	54.687, 98.352, 58.334
Unit cell angles	90.00, 107.22, 90.00

Refinement procedure

Resolution	33.360 - 1.800
R-factor	0.198
Rwork	0.195
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20RC2_4402)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.180	49.180	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.066	0.027	0.977
Total number of observations	187088	1481	10607
Number of reflections	53720	447	3175
<I/σ(I)>	11	32.2	1.8
Completeness [%]	98.5	96.7	98
Redundancy	3.5	3.3	3.3
CC(1/2)	0.998	0.998	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	25 % (w/v) PEG 1500, 100 mM MIB