7GAZ

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 DUN-NEW-f8ce3686-14 (Mpro-x10049)

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	2020-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91188
Spacegroup name	C 1 2 1
Unit cell lengths	113.732, 53.345, 44.394
Unit cell angles	90.00, 101.35, 90.00

Refinement procedure

Resolution	55.750 - 1.753
R-factor	0.184
Rwork	0.182
R-free	0.21450
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 (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.750	1.850
High resolution limit [Å]	1.750	1.750
Rmerge	0.074	1.588
Rmeas	0.087	1.861
Rpim	0.044	0.957
Total number of observations	83619	13832
Number of reflections	22533	3836
<I/σ(I)>	10.9	0.9
Completeness [%]	85.6
Redundancy	3.7	3.6
CC(1/2)	0.999	0.465

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