6W81

Structure of PEDV main protease bound to potent broad-spectrum non-covalent inhibitor X77

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.988
Spacegroup name	P 1 21 1
Unit cell lengths	56.679, 85.257, 58.186
Unit cell angles	90.00, 100.46, 90.00

Refinement procedure

Resolution	27.870 - 1.550
R-factor	0.1768
Rwork	0.176
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hyo
RMSD bond length	0.006
RMSD bond angle	0.841
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.580
High resolution limit [Å]	1.550	1.550
Rmerge		0.739
Rmeas	0.086
Rpim	0.040	0.469
Number of reflections	76919	3111
<I/σ(I)>	28.9	1.35
Completeness [%]	97.8	79.2
Redundancy	4.8	4.4
CC(1/2)		0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	PEDV-3CLpro:77 inhibitor complex was co-crystallized by setting up 2 uL drops that were composed of 1 uL of purified PEDV-3CLpro (2.4 mg/mL) that had been incubated for three hours with a 3 molar excess of compound 77, and 1 uL of reservoir solution: 0.20 M malonic acid (MIB) pH 4.0 and 25% PEG-3350