7RVX

Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2020-11-11
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	56.060, 61.150, 63.760
Unit cell angles	79.94, 68.33, 70.17

Refinement procedure

Resolution	49.690 - 1.850
R-factor	0.2368
Rwork	0.235
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jpy
RMSD bond length	0.012
RMSD bond angle	1.503
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]	49.690	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	56252	3355
<I/σ(I)>	7.6
Completeness [%]	89.1
Redundancy	3.8
CC(1/2)	0.994	0.757

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