7RNB

Crystal structure of caspase-3 with inhibitor Ac-VDRVD-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 63
Unit cell lengths	129.825, 129.825, 60.415
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.220 - 1.750
R-factor	0.1685
Rwork	0.167
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h65
RMSD bond length	0.007
RMSD bond angle	0.942
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]	64.910	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.092	0.729
Rmeas	0.097	0.767
Rpim	0.030	0.235
Total number of observations	596208
Number of reflections	56330	8435
<I/σ(I)>	16.9
Completeness [%]	95.9	98.9
Redundancy	10.6	10.3
CC(1/2)	0.999	0.924

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 3 mM NaN3