8C9P

Crystal structure of SARS-CoV-2 Mpro-E166V 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	2022-08-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.003
Spacegroup name	C 1 2 1
Unit cell lengths	113.594, 53.930, 44.754
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	48.550 - 2.000
Rwork	0.213
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.613
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]	48.550	2.072
High resolution limit [Å]	2.000	2.000
Rmerge		0.935
Number of reflections	17883	1768
<I/σ(I)>	13.62
Completeness [%]	98.8	98.77
Redundancy	5
CC(1/2)	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1MBis Tris Propane pH 6.50.2 MPotassium thiocyanate20 % w/vPEG 335010% v/vEthylene glycol