7USQ

Crystal Structure of Caspase-3 with Peptide Inhibitor AcDVPD-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	50.171, 67.821, 82.641
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	36.280 - 2.710
R-factor	0.167
Rwork	0.163
R-free	0.24110
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]	36.280	2.807
High resolution limit [Å]	2.710	2.710
Rmerge	0.027	0.178
Rmeas	0.038	0.252
Rpim	0.027	0.178
Number of reflections	14731	1222
<I/σ(I)>	15.89	3.1
Completeness [%]	96.5
Redundancy	1.9
CC(1/2)	0.999	0.926

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