9EZ6

Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp14/15 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	67.802, 99.032, 100.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.950 - 1.870
R-factor	0.1962
Rwork	0.195
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.732
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]	55.950	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.057	0.057
Rmeas	0.067	0.067
Rpim	0.034	0.034
Number of reflections	55875	3408
<I/σ(I)>	10.5	1.2
Completeness [%]	98.4
Redundancy	3.8
CC(1/2)	0.998	0.536

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