8U9M

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI95

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-06-01
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	52.061, 80.869, 90.689
Unit cell angles	90.00, 96.66, 90.00

Refinement procedure

Resolution	47.280 - 1.850
R-factor	0.2181
Rwork	0.217
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.732
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]	47.280	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.028	0.231
Rmeas	0.039	0.326
Rpim	0.028	0.231
Number of reflections	31571	2959
<I/σ(I)>	14.29	2.75
Completeness [%]	98.7
Redundancy	2
CC(1/2)	0.999	0.932

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