7MGR

SARS-CoV-2 main protease in complex with nsp8/9 substrate peptide

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	2020-10-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	99.398, 81.982, 52.123
Unit cell angles	90.00, 114.84, 90.00

Refinement procedure

Resolution	47.300 - 1.940
R-factor	0.1958
Rwork	0.193
R-free	0.22860
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 (1.18.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.300	47.300	1.990
High resolution limit [Å]	1.940	8.660	1.940
Rmerge	0.085	0.063	0.473
Rmeas	0.101	0.074	0.569
Total number of observations	184267
Number of reflections	27876	608	3197
<I/σ(I)>	8.13	15.6	1.86
Completeness [%]	97.2	97	78.3
Redundancy	3.402	3.63	2.845
CC(1/2)	0.994	0.991	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	5% PEG 4000; 0.1 M Tris, pH 8; 5% Dimethyl Sulfoxide (DMSO)