7RNE

Crystal structure of caspase-3 with inhibitor Ac-YKPVD-CHO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-15
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.103, 84.160, 96.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.380 - 2.730
R-factor	0.1937
Rwork	0.190
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.008
RMSD bond angle	0.944
Data reduction software	AutoProcess
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.380	2.880
High resolution limit [Å]	2.730	2.730
Rmerge	0.134	0.584
Rmeas	0.145	0.627
Rpim	0.054	0.225
Total number of observations	108478
Number of reflections	15257	2174
<I/σ(I)>	10.4
Completeness [%]	99.9	99.9
Redundancy	7.1	7.5
CC(1/2)	0.997	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% PEG 6000, 5% glycerol (v:v), 100 mM sodium citrate pH 5.3, 10 mM DTT, and 30 mM NaN3