7MGS

SARS-CoV-2 main protease in complex with N-terminal autoprocessing substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2020-11-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	45.771, 63.312, 104.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.650 - 1.840
R-factor	0.1962
Rwork	0.193
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.650	104.650	1.880
High resolution limit [Å]	1.840	9.010	1.840
Rmerge	0.063	0.033	0.825
Rmeas	0.077	0.042	1.012
Rpim	0.044	0.025	0.575
Total number of observations	65157	574	3979
Number of reflections	24921	224	1518
<I/σ(I)>	9.8	28.2	1
Completeness [%]	92.5	82.3	93.2
Redundancy	2.6	2.6	2.6
CC(1/2)	0.996	0.993	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	9% Polyethylene Glycol (PEG) 6000; 0.1 M MES, pH 6.5