8DRS

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.033
Spacegroup name	P 2 21 21
Unit cell lengths	67.090, 108.530, 137.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.320 - 1.800
R-factor	0.1816
Rwork	0.180
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
RMSD bond length	0.016
RMSD bond angle	1.390
Data reduction software	iMOSFLM
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]	68.870	60.320
High resolution limit [Å]	1.400	1.800
Rmerge	0.190	0.104
Rmeas	0.198
Rpim	0.057	0.043
Number of reflections	93855	93822
<I/σ(I)>	7	14.1
Completeness [%]	99.8	99.95
Redundancy	11.7	12
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	0.1 M HEPES, 20% PEG6000, 0.2 M ammonium chloride