7GNS

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 MAT-POS-50a80394-1 (Mpro-P3050)

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	2022-02-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91788
Spacegroup name	P 21 21 21
Unit cell lengths	68.001, 101.774, 104.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.870 - 1.617
R-factor	0.2478
Rwork	0.247
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.340	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.138	2.281
Rmeas	0.150	2.510
Rpim	0.058	1.032
Total number of observations	618687	26475
Number of reflections	92760	4509
<I/σ(I)>	8.5	0.4
Completeness [%]	99.7
Redundancy	6.7	5.9
CC(1/2)	0.987	0.266

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