8GFO

Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with GC373

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-08-23
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	I 1 2 1
Unit cell lengths	52.274, 81.931, 91.656
Unit cell angles	90.00, 95.30, 90.00

Refinement procedure

Resolution	26.030 - 2.000
R-factor	0.17
Rwork	0.168
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.828
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.970	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.086	0.624
Number of reflections	25969	2578
<I/σ(I)>	11.2	1.31
Completeness [%]	99.6	98.6
Redundancy	4.5	4.4
CC(1/2)	0.995	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0