8DRU

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.5212
Spacegroup name	C 1 2 1
Unit cell lengths	166.110, 174.890, 96.330
Unit cell angles	90.00, 106.34, 90.00

Refinement procedure

Resolution	46.220 - 2.310
R-factor	0.1911
Rwork	0.190
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
RMSD bond length	0.009
RMSD bond angle	1.236
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	2.535
High resolution limit [Å]	2.310	2.310
Rmerge	0.073	0.734
Rpim	0.046	0.471
Number of reflections	80942	4047
<I/σ(I)>	11.2	1.7
Completeness [%]	93.1	62.4
Redundancy	3.4	3.4
CC(1/2)	0.998	0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	0.1M HEPES 10% PEG 6K