7K0F

1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)

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 PILATUS 6M
Wavelength(s)	0.9201
Spacegroup name	P 1 21 1
Unit cell lengths	55.246, 98.532, 58.962
Unit cell angles	90.00, 108.00, 90.00

Refinement procedure

Resolution	46.360 - 1.650
R-factor	0.1826
Rwork	0.180
R-free	0.22520
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 (dev_3959)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.360	46.360	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.061	0.034	0.790
Total number of observations	247132	1585	12140
Number of reflections	70687	460	3443
<I/σ(I)>	10.7	30.9	1.6
Completeness [%]	98.3	98	96.9
Redundancy	3.5	3.4	3.5
CC(1/2)	0.998	0.998	0.676

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	28% PEG 2000 MME, 0.1 M Bis-Tris