7UUB

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2020-11-01
Detector	RIGAKU
Wavelength(s)	1.54180
Spacegroup name	I 1 2 1
Unit cell lengths	51.920, 81.180, 90.086
Unit cell angles	90.00, 96.30, 90.00

Refinement procedure

Resolution	47.000 - 1.630
R-factor	0.212
Rwork	0.211
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	1.660
High resolution limit [Å]	1.630	1.630
Number of reflections	44271	2077
<I/σ(I)>	12.5
Completeness [%]	95.8
Redundancy	5.9
CC(1/2)	0.996	0.703

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