9GHN

Structure of SARS-CoV-2 Main Protease (Mpro) with mutation of Q256A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0322
Spacegroup name	P 21 21 21
Unit cell lengths	78.538, 88.438, 100.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.470 - 1.400
R-factor	0.1929
Rwork	0.193
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.825
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.470	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	992672	78754
<I/σ(I)>	19.05
Completeness [%]	99.4
Redundancy	7.2
CC(1/2)	0.999	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20 % (w/v) PEG 1500, 0.1 M MMT, 5 % ethylene glycol