7SEO

Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)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]	80
Detector technology	PIXEL
Collection date	2021-07-17
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	50.464, 66.127, 83.468
Unit cell angles	90.00, 90.87, 90.00

Refinement procedure

Resolution	19.900 - 3.250
R-factor	0.1928
Rwork	0.189
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.460	83.460	3.430
High resolution limit [Å]	3.250	10.280	3.250
Rmerge	0.096	0.035	0.207
Rmeas	0.122	0.045	0.261
Rpim	0.074	0.028	0.156
Total number of observations	19027	638	2359
Number of reflections	8215	282	1076
<I/σ(I)>	5.2	8.8	3.3
Completeness [%]	93.4	94.9	84.3
Redundancy	2.3	2.3	2.2
CC(1/2)	0.990	0.997	0.942

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