7NTV

Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (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	2020-12-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	67.941, 99.743, 104.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.423 - 2.065
Rwork	0.195
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.010
RMSD bond angle	1.633
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.423	2.119
High resolution limit [Å]	2.065	2.065
Rmerge	0.158	1.961
Rmeas	0.164
Rpim	0.044	0.540
Number of reflections	44110	3361
<I/σ(I)>	11	1.6
Completeness [%]	99.8	98.9
Redundancy	13.5	13.75
CC(1/2)	0.998	0.710

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 DN_EG_002 100 mM in 100% DMSO Crystals were soaked for 3 hours with final concentration of 10 mM DN_EG_002 by adding the stock to crystallisation drops in a 1/10 ratio yielding 10% (V/V) final DMSO concentration.