9EYA

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

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	C 1 2 1
Unit cell lengths	113.694, 52.191, 45.154
Unit cell angles	90.00, 103.31, 90.00

Refinement procedure

Resolution	47.200 - 1.700
R-factor	0.16
Rwork	0.159
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.721
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]	47.200	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.068	1.103
Rmeas	0.075	1.278
Rpim	0.031	0.633
Number of reflections	26488	911
<I/σ(I)>	11.9	1.1
Completeness [%]	93.3
Redundancy	5.5
CC(1/2)	0.998	0.487

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