7NUK

Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map)

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	2020-11-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00036
Spacegroup name	P 21 21 21
Unit cell lengths	67.979, 100.929, 104.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.290 - 2.190
Rwork	0.215
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.007
RMSD bond angle	1.540
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.290	2.260
High resolution limit [Å]	2.190	2.190
Rmerge	0.254	2.587
Rmeas	0.264
Rpim	0.071	0.741
Number of reflections	37312	3185
<I/σ(I)>	9.6	1.4
Completeness [%]	99.3	98.7
Redundancy	13.5	13.1
CC(1/2)	0.997	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5 15% w/v PEG 6000 5% v/v MPD Compound stock EG009 100 mM in 100% DMSO Crystals were soaked for 3 hours with final concentration of 10 mM EG009 by adding the stock to crystallisation drops in a 1/10 ratio yielding 10% (V/V) final DMSO concentration.