7GGL

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-ce760d3f-8 (Mpro-x12674)

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	2020-12-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91264
Spacegroup name	C 1 2 1
Unit cell lengths	112.929, 53.318, 44.876
Unit cell angles	90.00, 102.02, 90.00

Refinement procedure

Resolution	55.230 - 2.218
R-factor	0.1958
Rwork	0.192
R-free	0.27230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.250	2.290
High resolution limit [Å]	2.220	2.220
Rmerge	0.100	1.562
Rmeas	0.120	1.878
Rpim	0.066	1.029
Total number of observations	41376	3767
Number of reflections	13038	1169
<I/σ(I)>	11.9	0.8
Completeness [%]	99.6
Redundancy	3.2	3.2
CC(1/2)	0.996	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