4JQZ

Human procaspase-3, crystal form 2

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	2011-01-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.116
Spacegroup name	P 21 21 21
Unit cell lengths	50.256, 54.361, 162.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.889
R-factor	0.2318
Rwork	0.229
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jqy
RMSD bond length	0.002
RMSD bond angle	0.484
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	3.000
High resolution limit [Å]	2.889	6.240	2.889
Rmerge	0.114		0.787
Number of reflections	10022
<I/σ(I)>	15		1.95
Completeness [%]	95.1	99.7	93.7
Redundancy	5.9		4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	291	10 mM Tris, pH 8.0, 10 mM DTT, 50 mM sodium chloride, 16% PEG3350, 150 mM ammonium citrate, pH 4.9, 1 mM 1541 derivative, 5% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 291K