7GRK

Crystal structure of SARS-CoV-2 main protease in complex with cpd-7

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	67.830, 100.650, 104.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.250 - 1.800
R-factor	0.1983
Rwork	0.196
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.021
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]	56.250	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	52022
<I/σ(I)>	10.6
Completeness [%]	94.4	0.57
Redundancy	13.7	13.6
CC(1/2)	0.990	0.550

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