7MB8

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979356
Spacegroup name	P 1 21 1
Unit cell lengths	67.811, 102.965, 104.290
Unit cell angles	90.00, 101.36, 90.00

Refinement procedure

Resolution	29.490 - 1.620
R-factor	0.1688
Rwork	0.169
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.490	1.680
High resolution limit [Å]	1.620	1.620
Rmerge	0.035	0.375
Number of reflections	174513	15578
<I/σ(I)>	11.7	1.8
Completeness [%]	98.7	88.4
Redundancy	2	1.8
CC(1/2)	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl