4JJE

Caspase-3 specific unnatural amino acid peptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03317
Spacegroup name	I 2 2 2
Unit cell lengths	68.110, 84.334, 96.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.167 - 1.481
R-factor	0.151
Rwork	0.150
R-free	0.17390
RMSD bond length	0.014
RMSD bond angle	1.624
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	42.170
High resolution limit [Å]	1.390
Rmerge	0.054
Number of reflections	46048
<I/σ(I)>	36.4
Completeness [%]	99.4
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	0.05M Sodium citrate pH 5.5, 14% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K