7DGH

The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-2-naphthamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 2
Unit cell lengths	45.186, 63.285, 106.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.642 - 1.968
R-factor	0.1995
Rwork	0.196
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
Data reduction software	HKL-3000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.968	1.970
Rmerge	0.115	0.561
Number of reflections	21992	971
<I/σ(I)>	11.4
Completeness [%]	98.6
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289	0.1M MES (pH 6.0), 3%DMSO, 10% PEG 6000