8E4J

Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant

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	56.094, 99.817, 59.604
Unit cell angles	90.00, 108.10, 90.00

Refinement procedure

Resolution	19.850 - 1.900
R-factor	0.1713
Rwork	0.170
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.008
RMSD bond angle	0.932
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.820	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.085	0.395
Number of reflections	47072	4585
<I/σ(I)>	16.02	2.17
Completeness [%]	95.8	93.2
Redundancy	3.8	3.3
CC(1/2)	0.990	0.786

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