7RW0

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-04-11
Detector	Bruker PHOTON II
Wavelength(s)	1.5421
Spacegroup name	I 1 2 1
Unit cell lengths	54.444, 80.809, 85.980
Unit cell angles	90.00, 97.40, 90.00

Refinement procedure

Resolution	24.260 - 1.850
R-factor	0.2235
Rwork	0.222
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.011
RMSD bond angle	1.385
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]	24.260	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	31504	1916
<I/σ(I)>	8.8
Completeness [%]	99.8
Redundancy	6.8
CC(1/2)	0.996	0.527

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