8DRV

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp8-nsp9 (C8) cut site sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	85.788, 117.202, 121.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.690 - 2.400
R-factor	0.1808
Rwork	0.178
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.690	49.550	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.181	0.047	2.852
Total number of observations		9175	51555
Number of reflections	62720	806	4546
<I/σ(I)>	9.9	38.1	1
Completeness [%]	99.9	99.3	99.6
Redundancy	12.5	11.4	11.3
CC(1/2)	0.998	0.999	0.384

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Tris pH 8.5, 20% PEG 3350