7MB6

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (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	124.852, 80.749, 62.688
Unit cell angles	90.00, 91.33, 90.00

Refinement procedure

Resolution	28.580 - 2.210
R-factor	0.2252
Rwork	0.223
R-free	0.27230
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]	28.580	2.290
High resolution limit [Å]	2.210	2.210
Rmerge	0.033	0.381
Number of reflections	31114	3000
<I/σ(I)>	12.7	1.9
Completeness [%]	99.4	95.5
Redundancy	2	2
CC(1/2)	0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl