8TQJ

MPI57 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	2021-05-20
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.496, 80.679, 90.233
Unit cell angles	90.00, 96.92, 90.00

Refinement procedure

Resolution	24.230 - 1.850
R-factor	0.2139
Rwork	0.213
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.185
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]	24.230	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.025	0.123
Rmeas	0.035	0.175
Rpim	0.025	0.123
Number of reflections	30883	3050
<I/σ(I)>	16.68	4.1
Completeness [%]	98.5	96.87
Redundancy	1.9
CC(1/2)	0.999	0.975

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