7NT3

Crystal structure of SARS CoV2 main protease in complex with FSCU015

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)	1.000031
Spacegroup name	P 21 21 21
Unit cell lengths	68.005, 101.348, 103.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.302 - 2.325
Rwork	0.206
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.007
RMSD bond angle	1.474
Data reduction software	Aimless (0.7.4)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.620	2.410
High resolution limit [Å]	2.320	2.320
Rmerge	0.165	1.748
Rmeas	0.184	1.956
Rpim	0.081	0.866
Number of reflections	31612	3014
<I/σ(I)>	9.3
Completeness [%]	99.8
Redundancy	9.3	9.6
CC(1/2)	0.997	0.606

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 FSP006 100 mM in 100% DMSO Crystals were soaked for 3 hours with final concentration of 10 mM FSCU015 by adding the stock to crystallisation drops in a 1/10 ratio yielding 10% (V/V) final DMSO concentration.