7DGI

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)-4-nitrobenzamide

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	2020-05-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	C 2 2 21
Unit cell lengths	64.670, 118.203, 223.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.335 - 1.898
R-factor	0.1836
Rwork	0.183
R-free	0.21290
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	1.930
High resolution limit [Å]	1.898	1.900
Rmerge	0.179	1.465
Number of reflections	67890	3377
<I/σ(I)>	9.52
Completeness [%]	100.0
Redundancy	6.5

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