4JQY

Human procaspase-3, crystal form 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 21 2 21
Unit cell lengths	54.562, 93.185, 95.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.930 - 2.495
R-factor	0.2104
Rwork	0.207
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT, SAD
RMSD bond length	0.003
RMSD bond angle	0.644
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.4.0)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.495	5.380	2.495
Rmerge	0.109	0.041	0.632
Number of reflections	16798
<I/σ(I)>	12.1		1.93
Completeness [%]	95.4	99.4	67.3
Redundancy	3.6	3.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	10 mM Tris, pH 8.0, 10 mM DTT, 50 mM sodium chloride, 10% PEG3350, 200 mM ammonium citrate, VAPOR DIFFUSION, HANGING DROP, temperature 291K