7RNA

Crystal structure of caspase-3 with inhibitor Ac-ITV(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]	100
Detector technology	PIXEL
Collection date	2021-04-18
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.055, 66.166, 83.217
Unit cell angles	90.00, 90.93, 90.00

Refinement procedure

Resolution	43.200 - 1.900
R-factor	0.1963
Rwork	0.195
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.008
RMSD bond angle	0.997
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]	83.210	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.046	0.505
Rmeas	0.060	0.642
Rpim	0.037	0.391
Total number of observations	88180
Number of reflections	41055	6118
<I/σ(I)>	10.8
Completeness [%]	95.6	97.7
Redundancy	2.1	2.2
CC(1/2)	0.998	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG 6000, 5% glycerol, 100 mM sodium citrate pH 6.5, and 10 mM DTT