7GNK

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-ecbed2ba-12 (Mpro-P2730)

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	2022-01-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91788
Spacegroup name	P 21 21 21
Unit cell lengths	67.937, 100.959, 104.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.650 - 1.720
R-factor	0.2333
Rwork	0.232
R-free	0.25260
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 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.660	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.188	3.015
Rmeas	0.204	3.257
Rpim	0.077	1.221
Total number of observations	524237	28517
Number of reflections	75631	4046
<I/σ(I)>	7.4	0.5
Completeness [%]	98.2
Redundancy	6.9	7
CC(1/2)	0.988	0.322

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