8DRY

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) 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	2021-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	67.329, 107.923, 277.248
Unit cell angles	90.00, 90.73, 90.00

Refinement procedure

Resolution	65.230 - 2.490
R-factor	0.1956
Rwork	0.194
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.230	2.580
High resolution limit [Å]	2.490	2.490
Number of reflections	100601	5918
<I/σ(I)>	9.1	1.5
Completeness [%]	72.6	62
Redundancy	7	7.1
CC(1/2)	0.997	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.9M CHES (pH 9.5), 20% PEG 8K