7S6W

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2020-11-30
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	P 1
Unit cell lengths	56.011, 61.155, 63.889
Unit cell angles	80.26, 68.29, 70.33

Refinement procedure

Resolution	24.830 - 2.290
R-factor	0.2006
Rwork	0.199
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.009
RMSD bond angle	1.373
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.830	2.370
High resolution limit [Å]	2.290	2.290
Number of reflections	33072	2939
<I/σ(I)>	9.8
Completeness [%]	98.7
Redundancy	10.8
CC(1/2)	0.995	0.671

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