7RNC

Crystal structure of caspase-3 with inhibitor Ac-VDVVD-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	67.248, 85.221, 97.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.610 - 1.930
R-factor	0.2368
Rwork	0.234
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.008
RMSD bond angle	0.980
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]	64.200	2.040
High resolution limit [Å]	1.930	1.930
Rmerge	0.267	0.784
Rmeas	0.300	0.843
Rpim	0.132	0.309
Total number of observations	283200
Number of reflections	42408	6149
<I/σ(I)>	6.8
Completeness [%]	99.3	99.8
Redundancy	6.7	7.4
CC(1/2)	0.898	0.944

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