6BDV

Crystal structure of Caspase 3 S150A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	67.753, 84.405, 96.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.585 - 1.938
R-factor	0.1623
Rwork	0.159
R-free	0.19630
RMSD bond length	0.006
RMSD bond angle	0.849
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.938
Number of reflections	20793
<I/σ(I)>	25.47
Completeness [%]	99.8
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	291	Crystals were obtained at 18 C by the hanging drop vapor diffusion method using 4 mL drops that contained equal volumes of protein and reservoir solutions over a 0.5 mL solution of 100 mM sodium citrate, pH 4.9-5.2, 8-18 % PEG 6000 (w/v), 10 mM DTT, and 3 mM NaN3. Crystals appeared within 3-5 days and were briefly immersed in a cryogenic solution containing 10% MPD (2-methylpentane-2,4-diol) and 90% reservoir solution.