9XLS

crystal structrue of a Caspase mutant-C131A

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	2025-06-30
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	78.710, 124.186, 138.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.370 - 3.280
R-factor	0.2591
Rwork	0.257
R-free	0.31060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.541
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.320	3.460
High resolution limit [Å]	3.280	3.280
Number of reflections	18851	2083
<I/σ(I)>	8.8
Completeness [%]	87.9
Redundancy	7.6
CC(1/2)	0.995	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 1500, PCB pH7.5