8GFN

Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-01-21
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	56.164, 61.647, 65.173
Unit cell angles	79.44, 68.03, 70.58

Refinement procedure

Resolution	19.030 - 1.800
R-factor	0.1736
Rwork	0.172
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.975
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]	60.300	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.059	0.586
Number of reflections	66236	6376
<I/σ(I)>	10.3	1.19
Completeness [%]	93.7	90.2
Redundancy	3	2.8
CC(1/2)	0.996	0.567

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