7USP

Crystal Structure of Caspase-3 with Peptide Inhibitor AcITV(Orn)D-CHO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	193
Detector technology	PIXEL
Collection date	2022-03-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	50.117, 66.133, 83.044
Unit cell angles	90.00, 90.88, 90.00

Refinement procedure

Resolution	43.200 - 2.850
R-factor	0.1816
Rwork	0.178
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rnf
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.200	2.952
High resolution limit [Å]	2.850	2.850
Rmerge	0.036	0.132
Rmeas	0.051	0.186
Rpim	0.036	0.132
Number of reflections	12015	1080
<I/σ(I)>	13.18	4.52
Completeness [%]	93.4	83.58
Redundancy	1.9	1.7
CC(1/2)	0.997	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	14% PEG6000, 5% Glycerol, 100 mM sodium citrate (pH 6.5), 10 mM DTT