6BG1

Caspase-3 Mutant - D9A,D28A,S150E

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	2013-10-21
Detector	MAR CCD 165 mm
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	68.428, 84.476, 96.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.716 - 1.880
R-factor	0.1652
Rwork	0.163
R-free	0.19270
RMSD bond length	0.006
RMSD bond angle	0.778
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]	1.880
Number of reflections	23086
<I/σ(I)>	20.6
Completeness [%]	99.3
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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.