7GLJ

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-4fff0a85-3 (Mpro-P1983)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91808
Spacegroup name	P 21 21 21
Unit cell lengths	68.124, 100.718, 104.773
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.000 - 1.814
R-factor	0.217
Rwork	0.215
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-APR-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.610	2.065
High resolution limit [Å]	1.814	1.814
Rmerge	0.120	0.978
Rmeas	0.130	1.071
Rpim	0.050	0.428
Total number of observations	247092	10898
Number of reflections	36521	1825
<I/σ(I)>	10.1	1.8
Completeness [%]	55.4
Redundancy	6.8	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5