8C9L

Crystal structure of SARS-CoV-2 Mpro-S144A 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)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	114.074, 53.694, 44.707
Unit cell angles	90.00, 102.05, 90.00

Refinement procedure

Resolution	48.380 - 1.700
Rwork	0.207
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.009
RMSD bond angle	1.612
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.380	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	28802	2771
<I/σ(I)>	16.97
Completeness [%]	98.6	96.28
Redundancy	5
CC(1/2)	0.999	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1MBis Tris Propane pH 6.50.02 MSodium potassium phosphate pH 7.520 % w/vPEG 335010% v/vEthylene glycol