6X8K

Caspase-3 in complex with elongated ketomethylene inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	69.863, 96.908, 100.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.815 - 2.170
R-factor	0.2228
Rwork	0.221
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jje
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.170	5.890	2.170
Rmerge	0.202	0.125	1.349
Rmeas	0.227	0.141	1.540
Rpim	0.100	0.064	0.723
Total number of observations	182390
Number of reflections	37653	1957	1845
<I/σ(I)>	10.7
Completeness [%]	97.5	93.1	97
Redundancy	4.8	4.9	4.1
CC(1/2)		0.966	0.251

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	1:1 protein : 0.10 M sodium citrate, 0.010 M DTT, 0.02% sodium azide, 12% PEG6000