7MB9

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (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	54.222, 97.893, 67.506
Unit cell angles	90.00, 102.48, 90.00

Refinement procedure

Resolution	29.690 - 1.810
R-factor	0.1998
Rwork	0.199
R-free	0.22760
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]	29.690	1.880
High resolution limit [Å]	1.810	1.810
Rmerge	0.035	0.327
Number of reflections	61128	5401
<I/σ(I)>	10.1	1.4
Completeness [%]	98.1
Redundancy	2
CC(1/2)	0.998	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	13% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl