8E6A

Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based 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	2021-07-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	45.216, 54.330, 114.740
Unit cell angles	90.00, 100.93, 90.00

Refinement procedure

Resolution	44.400 - 2.050
R-factor	0.205
Rwork	0.202
R-free	0.27700
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 (DEV_4273)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.940	48.940	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.067	0.028	0.809
Total number of observations	116729	1349	9367
Number of reflections	34309	439	2621
<I/σ(I)>	10.3	26.1	1.6
Completeness [%]	99.4	98	99.4
Redundancy	3.4	3.1	3.6
CC(1/2)	0.998	0.998	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	20% (w/v) PEG 6000, 100 mM MES, 200 mM NaCl