7UUC

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-06-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00004
Spacegroup name	I 1 2 1
Unit cell lengths	52.010, 81.320, 89.403
Unit cell angles	90.00, 96.12, 90.00

Refinement procedure

Resolution	46.930 - 1.600
R-factor	0.2093
Rwork	0.208
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.013
RMSD bond angle	1.937
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.930	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	48582	2417
<I/σ(I)>	11.3
Completeness [%]	99.7
Redundancy	4.8
CC(1/2)	0.999	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Bis-tris, pH6.5, 16% w/v PEG10k