7GRZ

Crystal structure of SARS-CoV-2 main protease in complex with cpd-22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	67.850, 100.650, 104.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.320 - 1.860
R-factor	0.2149
Rwork	0.213
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.750
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_4903)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.320	1.890
High resolution limit [Å]	1.860	1.860
Number of reflections	116173
<I/σ(I)>	11.36
Completeness [%]	99.3	0.98
Redundancy	7.2	7.2
CC(1/2)	0.990	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K