8RI4

Crystal structure of the SARS-CoV-2 Main Protease inhibited by (2-methylsulfanyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-(p-tolyl)methanone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	C 1 2 1
Unit cell lengths	115.247, 54.004, 44.680
Unit cell angles	90.00, 101.14, 90.00

Refinement procedure

Resolution	38.455 - 1.700
Rwork	0.189
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.418
Data reduction software	XDS
Data scaling software	Aimless (0.7.13)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.840	43.840	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.095	0.070	0.890
Rmeas	0.120	0.089
Rpim	0.072	0.055	0.667
Number of reflections	29703	209	1573
<I/σ(I)>	8.4	17.4	1.3
Completeness [%]	99.8	96.6	99.9
Redundancy	5.1	4.2	5.2
CC(1/2)	0.993	0.987	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% PEG3350, 0.2 M Sodium Formate, 2.5 mM DMSO