4ZVP

Caspase-7 Variant 2 (V2) with reprogrammed substrate specificity due to Y230V/W232M/Q276C substitutions bound to DEVD inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97919
Spacegroup name	P 32 2 1
Unit cell lengths	86.790, 86.790, 187.571
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.769 - 2.500
R-factor	0.1693
Rwork	0.167
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3edr
RMSD bond length	0.007
RMSD bond angle	1.130
Data reduction software	iMOSFLM
Data scaling software	SCALA (7.1.1)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.9-169)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.790	93.790	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge		0.053	0.516
Rpim	0.058	0.022	0.212
Total number of observations	217941	4621	24254
Number of reflections	29117
<I/σ(I)>	8.4	13.7	3.3
Completeness [%]	100.0	98.3	100
Redundancy	7.5	6.5	7.5
CC(1/2)	0.991	0.997	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	300 mM diammonium citrate, 14% PEG 3350, 10 mM GuHCl, 20% glycerol