7RN7

Crystal structure of caspase-3 with inhibitor Ac-VD(Aly)VD-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	50.509, 68.041, 82.493
Unit cell angles	90.00, 90.61, 90.00

Refinement procedure

Resolution	43.280 - 2.400
R-factor	0.1911
Rwork	0.188
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.008
RMSD bond angle	1.078
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]	52.490	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.182	0.518
Rmeas	0.223	0.640
Rpim	0.126	0.370
Total number of observations	64359
Number of reflections	21724	3170
<I/σ(I)>	4.4
Completeness [%]	98.6	98.5
Redundancy	3	2.8
CC(1/2)	0.959	0.712

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