7FAZ

Crystal structure of the SARS-CoV-2 main protease in complex with Y180

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	2021-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978516
Spacegroup name	P 21 21 21
Unit cell lengths	67.614, 97.956, 101.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 2.100
R-factor	0.1928
Rwork	0.190
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.118	0.733
Rpim	0.052	0.446
Number of reflections	40029	3251
<I/σ(I)>	9.4	2.3
Completeness [%]	99.8	100
Redundancy	6.3
CC(1/2)	0.996	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M sodium acetate trihydrate, 0.1 M TRIS hydrochloride pH 8.5, 30% w/v PEG4000