7K0H

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	55.030, 98.975, 59.666
Unit cell angles	90.00, 107.97, 90.00

Refinement procedure

Resolution	46.270 - 1.700
R-factor	0.1762
Rwork	0.174
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w2a
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.1_3863)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.490	49.490	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.067	0.044	0.751
Total number of observations	283870	1989	15346
Number of reflections	66700	476	3517
<I/σ(I)>	10.5	26.5	2
Completeness [%]	99.9	99.4	100
Redundancy	4.3	4.2	4.4
CC(1/2)	0.997	0.997	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30% (w/v) PEG 3350, 0.1 M Tris, 0.4 M sodium chloride