8E4R

Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant 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	2021-10-28
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.843, 100.126, 59.957
Unit cell angles	90.00, 108.34, 90.00

Refinement procedure

Resolution	28.240 - 1.800
R-factor	0.1663
Rwork	0.165
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.007
RMSD bond angle	0.929
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]	100.130	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.066	0.446
Number of reflections	57453	5646
<I/σ(I)>	21.18	1.83
Completeness [%]	99.2	97.4
Redundancy	4.6	3.1
CC(1/2)	0.992	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0