8CA6

Crystal structure of SARS-CoV-2 Mpro-Q189K mutant, free enzyme

This is a non-PDB format compatible entry.

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	2022-10-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	49.750, 106.633, 53.589
Unit cell angles	90.00, 104.72, 90.00

Refinement procedure

Resolution	46.610 - 1.920
Rwork	0.236
R-free	0.29440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.594
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.610	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.065
Number of reflections	40519	2697
<I/σ(I)>	8.5
Completeness [%]	98.4
Redundancy	3.5
CC(1/2)	0.998	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Sodium formate, 0.1M Bis-Tris propane pH6.5, 20% w/v PEG 3350