9EXU

Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp4/5 substrate peptide (cocrystallization).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8856
Spacegroup name	P 1
Unit cell lengths	53.558, 61.356, 67.902
Unit cell angles	92.22, 109.10, 108.38

Refinement procedure

Resolution	46.880 - 1.780
R-factor	0.1808
Rwork	0.179
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.448
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.880	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.038	0.993
Rmeas	0.045	1.195
Rpim	0.024	0.652
Number of reflections	68784	2308
<I/σ(I)>	13.8
Completeness [%]	93.1
Redundancy	3.5
CC(1/2)	0.999	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M MMT (DL-malic acid, MES, and Tris base in molar ratio 1:2:2), pH 7.0, 25% PEG 1500