4ZVO

Caspase-7 Variant 4 (V4) with reprogrammed substrate specificity due to Y230V/W232Y/S234V/Q276D substitutions bound to VEID 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	2013-10-03
Detector	ADSC QUANTUM 270
Wavelength(s)	0.954
Spacegroup name	P 32 2 1
Unit cell lengths	88.268, 88.268, 187.278
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.221 - 2.850
R-factor	0.2112
Rwork	0.209
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3edr
RMSD bond length	0.005
RMSD bond angle	1.176
Data reduction software	iMOSFLM (7.1.1)
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.9-169)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.850	6.140	2.850
Rmerge		0.041	0.595
Total number of observations	91241
Number of reflections	20412
<I/σ(I)>	8.2		2.1
Completeness [%]	99.8	99.3	99.8
Redundancy	4.5	4.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	300 mM diammonium citrate, 14% PEG 3350, 10 mM GuHCl