7MB5

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (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 21 21 21
Unit cell lengths	67.922, 100.112, 103.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.320 - 1.600
R-factor	0.1647
Rwork	0.164
R-free	0.18380
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]	29.320	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.027	0.241
Number of reflections	90269	8704
<I/σ(I)>	12.7	2.3
Completeness [%]	96.7	94
Redundancy	2	2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl