7RVR

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-03-21
Detector	Bruker PHOTON II
Wavelength(s)	1.53894
Spacegroup name	I 1 2 1
Unit cell lengths	54.701, 80.494, 84.210
Unit cell angles	90.00, 97.77, 90.00

Refinement procedure

Resolution	24.270 - 2.460
R-factor	0.2561
Rwork	0.253
R-free	0.32310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.010
RMSD bond angle	1.241
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]	24.270	2.560
High resolution limit [Å]	2.460	2.460
Number of reflections	13044	1293
<I/σ(I)>	8
Completeness [%]	98.4
Redundancy	13.1
CC(1/2)	0.995	0.792

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