6BHA

Caspase-3 Mutant - T152V

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	IMAGE PLATE
Collection date	2016-04-22
Detector	MAR scanner 300 mm plate
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	68.676, 84.523, 96.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.794 - 1.603
R-factor	0.1611
Rwork	0.160
R-free	0.18430
RMSD bond length	0.005
RMSD bond angle	0.858
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]	1.600
Number of reflections	36946
<I/σ(I)>	50.4
Completeness [%]	99.3
Redundancy	7.3

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.