7XRS

Crystal structure of SARS-Cov-2 main protease in complex with inhibitor YH-53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-12
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.559, 99.438, 59.666
Unit cell angles	90.00, 107.92, 90.00

Refinement procedure

Resolution	52.860 - 1.930
R-factor	0.201372523412
Rwork	0.200
R-free	0.24307
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c2q
RMSD bond length	0.007
RMSD bond angle	0.952
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.860	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.057	0.494
Number of reflections	46180	6307
<I/σ(I)>	8.1
Completeness [%]	98.9
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES 7.5, 20% PEG 10000