9EZ4

Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp5/6 substrate peptide.

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 21 21 21
Unit cell lengths	67.754, 99.036, 101.986
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.540 - 1.800
R-factor	0.1848
Rwork	0.183
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.295
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]	49.520	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.077	1.461
Rmeas	0.081	1.726
Rpim	0.025	0.603
Number of reflections	64002	3564
<I/σ(I)>	16.1	1
Completeness [%]	99.5
Redundancy	10.4
CC(1/2)	0.998	0.485

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