4ZVS

Caspase-7 Variant 1 (V1) with reprogrammed substrate specificity due to Y230A/W232M/S234N substitutions, bound to DEVD inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-24
Detector	ADSC QUANTUM 270
Wavelength(s)	1.078
Spacegroup name	P 32 2 1
Unit cell lengths	88.105, 88.105, 187.190
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.302 - 2.500
R-factor	0.2073
Rwork	0.206
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3edr
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.113	0.049	0.847
Rmeas	0.131	0.056	0.979
Rpim	0.065	0.028	0.488
Total number of observations	226896
Number of reflections	29874
<I/σ(I)>	6
Completeness [%]	100.0	99.6	100
Redundancy	4	4	4
CC(1/2)		0.996	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277.15	300 mM Diammonium Hydrogren Citrate, 14% PEG 3350, 10 mM Guanidinium Chloride, 10 mM Dithiotheritol