7GRY

Crystal structure of SARS-CoV-2 main protease in complex with cpd-21

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	67.680, 99.160, 103.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.640 - 1.540
R-factor	0.1816
Rwork	0.180
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.398
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.640	1.560
High resolution limit [Å]	1.540	1.540
Number of reflections	73820
<I/σ(I)>	12.7
Completeness [%]	95.2	0.65
Redundancy	13.6	11.7
CC(1/2)	0.990	0.610

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