7UJ9

Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-199)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-11-22
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	53.341, 63.087, 121.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.700 - 2.250
R-factor	0.2065
Rwork	0.204
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcy
RMSD bond length	0.004
RMSD bond angle	0.677
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]	53.340	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.137	0.827
Number of reflections	20094	2012
<I/σ(I)>	11.05	0.99
Completeness [%]	99.7	99.6
Redundancy	7	7.1
CC(1/2)	0.952	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	283	18-21% PEG3350, 0.1 M Bis-Tris pH 7.0