9KZ3

PEDV 3CLpro mutant (C144A) in complex with nsp8|9 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	56.869, 92.382, 58.093
Unit cell angles	90.00, 100.07, 90.00

Refinement procedure

Resolution	35.940 - 1.930
R-factor	0.2144
Rwork	0.214
R-free	0.22590
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.083
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.210	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.092	1.123
Number of reflections	43778	3071
<I/σ(I)>	9.5
Completeness [%]	98.4
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	300.15	0.05M Citric acid,0.05MBIS-TRIS( propane/PH 5.0),16%w/v Polyethylene glycol3,350