7DGB

The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-4-methyl-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pentanamide

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 1 2 1
Unit cell lengths	97.770, 80.640, 51.580
Unit cell angles	90.00, 114.47, 90.00

Refinement procedure

Resolution	42.174 - 1.678
R-factor	0.2052
Rwork	0.203
R-free	0.23890
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	1.710
High resolution limit [Å]	1.678	1.680
Rmerge	0.118	0.453
Number of reflections	40827	1841
<I/σ(I)>	17.11
Completeness [%]	98.1
Redundancy	2.9

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