4ZVT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-06-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	88.370, 88.370, 186.491
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.251 - 2.850
R-factor	0.2012
Rwork	0.200
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3edr
Data reduction software	MOSFLM (7.0.9)
Data scaling software	SCALA (0.1.27)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.160	59.160	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge	0.122	0.042	0.696
Rpim	0.058	0.018	0.338
Total number of observations	103000	4515	12858
Number of reflections	20141
<I/σ(I)>	8.9	21.1	1.9
Completeness [%]	98.8	99.6	98
Redundancy	5.1	6.2	4.5
CC(1/2)	0.993	0.995	0.811

Crystallization Conditions

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