7M01

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	55.093, 98.550, 59.007
Unit cell angles	90.00, 108.00, 90.00

Refinement procedure

Resolution	48.770 - 1.650
R-factor	0.1801
Rwork	0.178
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xmk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.770	48.770	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.139	0.078	1.381
Total number of observations	733433	4698	34848
Number of reflections	71947	463	3569
<I/σ(I)>	8.7	22.4	1.6
Completeness [%]	100.0	99.3	100
Redundancy	10.2	10.1	9.8
CC(1/2)	0.997	0.995	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% w/v PEG5000 MME, 100 mM Bis-Tris