1RHJ

CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2000-09-15
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	50.187, 68.764, 93.008
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	19.900 - 2.200
Rwork	0.204
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Protein part of 1pau.pdb
RMSD bond length	0.006
RMSD bond angle	1.300
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.056	0.164
Number of reflections	30288
<I/σ(I)>	13.2
Completeness [%]	95.6	76.6
Redundancy	3.36	3.41

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	16% PEG-6000, 100 mM citrate, 20 mM L-cysteine, 5 mM glycerol, 3 mM NaN(3), pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K