7M2P

Structure of the SARS-CoV-2 3CL protease in complex with inhibitor 18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS IV
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2020-10-05
Detector	MAR scanner 180 mm plate
Wavelength(s)	1.54180
Spacegroup name	I 1 2 1
Unit cell lengths	54.200, 80.740, 85.759
Unit cell angles	90.00, 97.12, 90.00

Refinement procedure

Resolution	48.250 - 1.700
R-factor	0.1867
Rwork	0.186
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
Data reduction software	iMOSFLM
Data scaling software	pointless
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.250	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	40302	2133
<I/σ(I)>	10.2
Completeness [%]	99.9
Redundancy	6.4
CC(1/2)	0.996	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0.