5IC6

Crystal structure of caspase-7 DEVE peptide complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	77
Detector technology	CCD
Collection date	2014-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115856
Spacegroup name	P 21 21 21
Unit cell lengths	66.142, 88.501, 103.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.150 - 2.700
R-factor	0.1995
Rwork	0.197
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ql5
RMSD bond length	0.005
RMSD bond angle	0.814
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.170	0.890
Number of reflections	17178
<I/σ(I)>	12.4	2.7
Completeness [%]	99.6	98.2
Redundancy	7.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.2 M ammonium fluoride, 0.1 M sodium acetate pH 4.6, 20% (w/v) PEG 10000