8DRW

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) 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	2021-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	275.644, 217.218, 104.635
Unit cell angles	90.00, 110.98, 90.00

Refinement procedure

Resolution	67.100 - 2.670
R-factor	0.2052
Rwork	0.205
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data reduction software	autoPROC
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]	67.100	49.670	2.850
High resolution limit [Å]	2.670	15.340	2.670
Rmerge	0.179	0.060	2.436
Total number of observations		5584	47577
Number of reflections	140056	864	6940
<I/σ(I)>	7.3	20.7	0.8
Completeness [%]	99.4	96.8	99.8
Redundancy	6.8	6.5	6.9
CC(1/2)	0.994	0.995	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Na/K phosphate (pH 6.2), 50% PEG200