8SKH

Co-structure of SARS-CoV-2 (COVID-19 with covalent pyrazoline based inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-09-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	114.662, 53.531, 44.962
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	17.620 - 1.882
R-factor	0.1867
Rwork	0.184
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.310	48.310	1.980
High resolution limit [Å]	1.880	5.950	1.880
Rmerge	0.039	0.019	0.622
Rmeas	0.046	0.022	0.816
Rpim	0.024	0.012	0.519
Total number of observations	63010	2553	2506
Number of reflections	18050	718	1065
<I/σ(I)>	18.6	51.8	1.3
Completeness [%]	82.7	98.7	33.5
Redundancy	3.5	3.6	2.4
CC(1/2)	0.999	0.999	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	10mg/ml Covid-19Mpro (25 mM Hepes pH 7.5, 150 mM NaCl, 1 mM EDTA) was inhibited at 10X molar excess and incubated on ice for 1hr, solution was spun down for 10min at 10,000 rpm. Crystals were grown by hanging-drop vapor diffusion method at 18C. by mixing 1:1, 1:2 and 2:1 ratio of protein to well solution. Crystal grew out of well solution composed of 25% w/v Peg 1500, 100 mM MIB buffer pH 7.0, from PACT screen (Nextal Biotechnologies).