4EHH

Allosteric Modulation of Caspase-3 through Mutagenesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	69.024, 84.745, 96.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.008 - 1.780
R-factor	0.2404
Rwork	0.238
R-free	0.28120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.104
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.140	1.640
High resolution limit [Å]	1.580	1.990	1.580
Number of reflections	33437
Completeness [%]	85.7	99.6	31.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	Protein solution: 8 mg/ml protein in 10 mM Tris-HCl, pH 8.5, 10 mM DTT, and 3 mM NaN3. Reservoir solution: 100 mM sodium citrate, pH 5.0, 3 mM NaN3, 10 mM DTT, and 10% 16% PEG 6000. Drop: 4ul protein Solution: 4 ul reservoir solution, VAPOR DIFFUSION, HANGING DROP, temperature 291K