7MB7

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (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	C 1 2 1
Unit cell lengths	99.437, 79.399, 52.099
Unit cell angles	90.00, 114.47, 90.00

Refinement procedure

Resolution	29.840 - 2.020
R-factor	0.1918
Rwork	0.190
R-free	0.22410
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]	29.840	2.090
High resolution limit [Å]	2.020	2.020
Rmerge	0.033	0.295
Number of reflections	23874	2236
<I/σ(I)>	10.2	1.9
Completeness [%]	98.3	93
Redundancy	2	1.9
CC(1/2)	0.998	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl