8U9N

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-07-11
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.849, 81.018, 90.307
Unit cell angles	90.00, 96.77, 90.00

Refinement procedure

Resolution	30.720 - 1.700
R-factor	0.2201
Rwork	0.219
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.248
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.720	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.081	1.117
Rmeas	0.087
Rpim	0.029	0.536
Number of reflections	40710	4017
<I/σ(I)>	12.11	1.4
Completeness [%]	99.4	98.91
Redundancy	2
CC(1/2)	0.999	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0