8VP4

Crystal Structure of JF1cpCasp2 with Peptide Inhibitor AcVDVAD-CHO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	55.867, 101.548, 112.555
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.700 - 1.510
R-factor	0.1893
Rwork	0.188
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.921
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.630
High resolution limit [Å]	1.510	1.510
Rmerge	0.140	1.166
Rmeas	0.158
Rpim	0.056	0.455
Number of reflections	69875	3494
<I/σ(I)>	8.1
Completeness [%]	94.3
Redundancy	7.7
CC(1/2)	0.994	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1 M Tris, pH 8.0, 0.2 M Sodium chloride, 20% w/v PEG 6000