7GGY

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 ALP-POS-966f8da6-2 (Mpro-x12717)

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	2021-01-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91267
Spacegroup name	C 1 2 1
Unit cell lengths	113.860, 53.310, 44.650
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	18.610 - 2.170
R-factor	0.2162
Rwork	0.213
R-free	0.27810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (14-JUN-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	2.230
High resolution limit [Å]	2.170	2.170
Rmerge	0.209	1.625
Rmeas	0.249	1.927
Rpim	0.134	1.026
Total number of observations	46883	3601
Number of reflections	13980	1043
<I/σ(I)>	4.8	0.9
Completeness [%]	99.7
Redundancy	3.4	3.5
CC(1/2)	0.984	0.301

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