7SDA

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-04-13
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.684, 81.301, 89.299
Unit cell angles	90.00, 97.09, 90.00

Refinement procedure

Resolution	24.330 - 1.850
R-factor	0.2184
Rwork	0.217
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.009
RMSD bond angle	1.749
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]	24.330	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	31239	1852
<I/σ(I)>	10.4
Completeness [%]	99.7
Redundancy	6.6
CC(1/2)	0.997	0.612

Crystallization Conditions

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