4JJ8

Caspase-3 specific unnatural amino acid peptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03318
Spacegroup name	P 32 2 1
Unit cell lengths	89.089, 89.089, 185.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.255 - 2.937
R-factor	0.1939
Rwork	0.193
R-free	0.21580
RMSD bond length	0.003
RMSD bond angle	0.768
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]	48.260
High resolution limit [Å]	2.937
Rmerge	0.144
Number of reflections	18865
<I/σ(I)>	24.4
Completeness [%]	99.9
Redundancy	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	0.15M Sodium citrate pH 4.0, 2.0 M Sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 295K