4ZVR

Caspase-7 Variant 4 (V4) with reprogrammed substrate specificity due to Y230V/W232Y/S234V/Q276D 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	87.980, 87.980, 187.311
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.577 - 2.300
R-factor	0.1848
Rwork	0.183
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3edr
RMSD bond length	0.009
RMSD bond angle	1.323
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]	76.190	76.190	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge		0.027	0.794
Rpim	0.043	0.011	0.329
Total number of observations	282011	4891	27697
Number of reflections	38059
<I/σ(I)>	12.3	29.4	2.8
Completeness [%]	99.9	98.3	99.7
Redundancy	7.4	6.6	7.6
CC(1/2)	0.998	0.999	0.862

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