9KZF

PEDV 3CLpro mutant (C144A) in complex with nsp7/8 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	57.005, 91.413, 58.099
Unit cell angles	90.00, 100.33, 90.00

Refinement procedure

Resolution	28.690 - 1.780
R-factor	0.2034
Rwork	0.203
R-free	0.21570
Structure solution method	SAD
RMSD bond length	0.024
RMSD bond angle	1.349
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.160	1.870
High resolution limit [Å]	1.780	1.780
Rmerge	0.087	1.483
Number of reflections	55994	7917
<I/σ(I)>	9.8
Completeness [%]	99.1
Redundancy	4.4

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/v Polyethyleneglycol3,350