8CAJ

Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K

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	2022-10-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	115.784, 53.524, 45.468
Unit cell angles	90.00, 99.91, 90.00

Refinement procedure

Resolution	44.830 - 2.200
Rwork	0.261
R-free	0.36450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.005
RMSD bond angle	1.448
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]	44.830	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	13861	1191
<I/σ(I)>	5.4
Completeness [%]	98.8
Redundancy	3.5
CC(1/2)	0.997	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.2M Ammonium chloride, 0.1M Tris pH8.0, 20% w/vPEG 6000