7NT1

Crystal structure of SARS CoV2 main protease in complex with FSP007

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	2020-11-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000035
Spacegroup name	P 21 21 21
Unit cell lengths	68.175, 102.171, 104.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.480 - 2.850
Rwork	0.204
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.006
RMSD bond angle	1.494
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]	46.480	3.000
High resolution limit [Å]	2.850	2.850
Rmerge	0.181	1.120
Rmeas	0.227	1.405
Rpim	0.135	0.835
Number of reflections	17362	2511
<I/σ(I)>	6.3
Completeness [%]	98.9
Redundancy	4.6	4.7
CC(1/2)	0.987	0.478

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 FSP007 100 mM in 100% DMSO Crystals were soaked for 3 hours with final concentration of 10 mM FSP007 by adding the stock to crystallisation drops in a 1/10 ratio yielding 10% (V/V) final DMSO concentration.