8DS0

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp14-nsp15 (C14) cut site sequence (form 2)

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	2021-07-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	49.120, 105.495, 53.317
Unit cell angles	90.00, 104.03, 90.00

Refinement procedure

Resolution	29.080 - 2.200
R-factor	0.1957
Rwork	0.193
R-free	0.24590
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]	29.080	29.080	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.194	0.046	2.237
Total number of observations	187439	2595	16572
Number of reflections	26766	386	2307
<I/σ(I)>	8.7	36.2	1.2
Completeness [%]	99.9	97.3	99.8
Redundancy	7	6.7	7.2
CC(1/2)	0.996	0.998	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MIB buffer (pH 6.0), 25% PEG 1500