7USO

Crystal Structure of Caspase-3 with Peptide Inhibitor AcITVKD-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	2021-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	50.268, 66.241, 82.863
Unit cell angles	90.00, 91.33, 90.00

Refinement procedure

Resolution	36.310 - 2.300
R-factor	0.1933
Rwork	0.191
R-free	0.24140
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]	36.310	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.048	0.201
Rmeas	0.068	0.284
Rpim	0.048	0.201
Number of reflections	23912	2395
<I/σ(I)>	8.34	3.18
Completeness [%]	98.1	99.46
Redundancy	1.9	2
CC(1/2)	0.995	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	293	15% PEG 6000, 5% Glycerol, 100mM Sodium Citrate (pH 5.3), 10mM DTT, 3mM NaN3