9L4S

PEDV 3CLpro mutant (C144A) in complex with nsp15/16 peptite substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-06
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	56.940, 91.120, 58.180
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	57.230 - 1.960
R-factor	0.1902
Rwork	0.188
R-free	0.23320
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.026
Data reduction software	PROCOR
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.230	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.100	1.098
Number of reflections	41904	3111
<I/σ(I)>	12.9
Completeness [%]	99.8
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	300.15	0.05M Citric acid,0.05M BIS-TRIS(propane/PH5.0),16%w/vPolyethyleneglycol3,350