7RND

Crystal structure of caspase-3 with inhibitor Ac-VDPVD-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 1 21 1
Unit cell lengths	50.306, 68.609, 81.803
Unit cell angles	90.00, 90.45, 90.00

Refinement procedure

Resolution	42.700 - 2.150
R-factor	0.1712
Rwork	0.169
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.007
RMSD bond angle	1.359
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]	81.800	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.068	0.294
Rmeas	0.081	0.354
Rpim	0.044	0.194
Total number of observations	101555
Number of reflections	29692	4260
<I/σ(I)>	12
Completeness [%]	97.8	96.7
Redundancy	3.4	3.2
CC(1/2)	0.996	0.930

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