7S72

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-05-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	I 1 2 1
Unit cell lengths	55.250, 79.963, 85.101
Unit cell angles	90.00, 98.10, 90.00

Refinement procedure

Resolution	49.150 - 2.500
R-factor	0.2441
Rwork	0.241
R-free	0.29580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.010
RMSD bond angle	1.271
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000	2.600
High resolution limit [Å]	2.500	2.500
Number of reflections	12657	1397
<I/σ(I)>	2.7
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.927	0.145

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