7UKK

Room-temperature X-ray structure of SARS-CoV-2 main protease in complex with GC-376

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)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	45.795, 53.543, 113.170
Unit cell angles	90.00, 100.52, 90.00

Refinement procedure

Resolution	23.290 - 2.000
R-factor	0.162
Rwork	0.161
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jun
RMSD bond length	0.003
RMSD bond angle	0.560
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]	45.800	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.071	0.854
Number of reflections	18348	1840
<I/σ(I)>	19.24	2.85
Completeness [%]	99.9	99.9
Redundancy	5	4.8
CC(1/2)	0.994	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	18-21% PEG3350, 0.1 M Bis-Tris pH 7.0