4JJ7

Caspase-3 specific unnatural amino acid-based 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	P 31 2 1
Unit cell lengths	62.844, 62.844, 129.352
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.365 - 1.178
R-factor	0.1363
Rwork	0.135
R-free	0.15670
RMSD bond length	0.017
RMSD bond angle	1.734
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]	23.370
High resolution limit [Å]	1.178
Rmerge	0.087
<I/σ(I)>	25.6
Completeness [%]	96.6
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1 M Sodium citrate, 0.1M HEPES pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 295K