4ZVQ

Caspase-7 Variant 2 (V2) with reprogrammed substrate specificity due to Y230V/W232M/Q276C substitutions bound to VEID 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	86.890, 86.890, 187.711
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.846 - 2.500
R-factor	0.1769
Rwork	0.175
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3edr
RMSD bond length	0.003
RMSD bond angle	0.870
Data reduction software	iMOSFLM (7.1.1)
Data scaling software	SCALA
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.860	93.860	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge		0.037	0.530
Rpim	0.042	0.017	0.231
Total number of observations	196222	4195	22386
Number of reflections	29209
<I/σ(I)>	12.4	23.9	3.4
Completeness [%]	100.0	98.5	100
Redundancy	6.7	5.9	6.9
CC(1/2)	0.997	0.998	0.860

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