8U9T

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI97

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-07-10
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.903, 80.757, 90.320
Unit cell angles	90.00, 96.86, 90.00

Refinement procedure

Resolution	29.290 - 1.650
R-factor	0.2056
Rwork	0.204
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.269
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]	29.290	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.064	0.789
Rmeas	0.068	0.900
Rpim	0.024	0.423
Number of reflections	40936	3574
<I/σ(I)>	14.83	2.1
Completeness [%]	90.9
Redundancy	2
CC(1/2)	0.999	0.989

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