7FAY

Crystal structure of SARS-CoV-2 main protease in complex with (R)-1a

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	2021-05-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978516
Spacegroup name	C 1 2 1
Unit cell lengths	114.474, 53.472, 45.132
Unit cell angles	90.00, 102.35, 90.00

Refinement procedure

Resolution	19.590 - 2.100
R-factor	0.1947
Rwork	0.193
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.590	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.076	0.647
Rpim	0.039	0.336
Number of reflections	15635	1283
<I/σ(I)>	11.9	2.2
Completeness [%]	99.6
Redundancy	4.7
CC(1/2)	0.997	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M ammonium acetate, 0.1 M HEPES pH 7.5, 25% w/v PEG3350