7NT2

Crystal structure of SARS CoV2 main protease in complex with FSP006

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	68.155, 100.588, 104.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.447 - 2.145
Rwork	0.202
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.008
RMSD bond angle	1.553
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]	46.450	2.210
High resolution limit [Å]	2.140	2.140
Rmerge	0.132	1.329
Rmeas	0.149	1.516
Rpim	0.069	0.712
Number of reflections	39260	3188
<I/σ(I)>	9.8
Completeness [%]	98.1
Redundancy	7.8	7.9
CC(1/2)	0.997	0.634

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 FSP006 by adding the stock to crystallisation drops in a 1/10 ratio yielding 10% (V/V) final DMSO concentration.