7RNG

Crystal structure of caspase-3 with inhibitor Ac-ITAKD-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 63
Unit cell lengths	129.226, 129.226, 60.642
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.690 - 2.550
R-factor	0.1805
Rwork	0.177
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.008
RMSD bond angle	0.946
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]	64.610	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.169	0.706
Rmeas	0.182	0.762
Rpim	0.069	0.282
Total number of observations	145064
Number of reflections	19040	2754
<I/σ(I)>	9.1
Completeness [%]	100.0	100
Redundancy	7.6	7.6
CC(1/2)	0.989	0.798

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