8E65

Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	291
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	114.075, 53.350, 45.944
Unit cell angles	90.00, 102.34, 90.00

Refinement procedure

Resolution	34.450 - 1.800
R-factor	0.183
Rwork	0.181
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (DEV_4113)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.450	34.450	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.130	0.118	1.122
Total number of observations	242350	2170	13172
Number of reflections	25137	213	1471
<I/σ(I)>	10.1	25.4	2.1
Completeness [%]	100.0	98.4	99.9
Redundancy	9.6	10.2	9
CC(1/2)	0.996	0.990	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	15% (w/v) PEG 20000, 100 mM Hepes