8DRZ

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-21
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	C 1 2 1
Unit cell lengths	105.944, 216.821, 121.255
Unit cell angles	90.00, 94.01, 90.00

Refinement procedure

Resolution	47.500 - 1.980
R-factor	0.1792
Rwork	0.177
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.500	47.500	2.010
High resolution limit [Å]	1.980	10.840	1.980
Rmerge	0.134	0.023	2.026
Rmeas	0.147	0.025	2.229
Rpim	0.059	0.010	0.919
Total number of observations	1157133	6859	53894
Number of reflections	188635	1168	9317
<I/σ(I)>	10.7	57.1	0.9
Completeness [%]	100.0	98.6	100
Redundancy	6.1	5.9	5.8
CC(1/2)	0.998	1.000	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Na citrate (pH 5.6), 16% PEG 2K