7MB4

SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (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	69.716, 100.568, 99.275
Unit cell angles	90.00, 104.14, 90.00

Refinement procedure

Resolution	29.600 - 1.830
R-factor	0.1778
Rwork	0.177
R-free	0.22010
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]	29.600	1.900
High resolution limit [Å]	1.830	1.830
Rmerge	0.028	0.251
Number of reflections	115665	22178
<I/σ(I)>	12.5	2.5
Completeness [%]	98.7	97.3
Redundancy	2	2
CC(1/2)	0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14% PEG 3350, 0.1M Bis-Tris-Methane:HCl pH 5.5, 0.2M NaCl