8TY4

MI-30 bound to Mpro of SARS-CoV-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-04-25
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.706, 80.890, 90.033
Unit cell angles	90.00, 96.88, 90.00

Refinement procedure

Resolution	24.310 - 1.850
R-factor	0.2204
Rwork	0.220
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.535
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.310	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.030	0.238
Rmeas	0.043	0.337
Rpim	0.030	0.238
Number of reflections	31343	3114
<I/σ(I)>	14.63	2.71
Completeness [%]	99.4	99.11
Redundancy	2
CC(1/2)	0.999	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0