1GFW

THE 2.8 ANGSTROM CRYSTAL STRUCTURE OF CASPASE-3 (APOPAIN OR CPP32)IN COMPLEX WITH AN ISATIN SULFONAMIDE INHIBITOR.

Replaces:  1QA8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1998-01-30
Detector	ADSC QUANTUM 4
Spacegroup name	I 2 2 2
Unit cell lengths	67.200, 83.300, 96.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.800
Rwork	0.200
R-free	0.28500
RMSD bond length	0.013
RMSD bond angle	25.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.174	0.267
Total number of observations	113422 *
Number of reflections	6775
<I/σ(I)>	4.3
Completeness [%]	96.6	82.4
Redundancy	4.5	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	293	4 ul hanging drops were prepared by mixing equal volumes of protein (10 mg/ml in 20 mM HEPES, pH 7.0) and reservoir solution. The drops equilibrated against 500 ul of 15-18% PEG6000, 0.1M sodium citrate, pH 5.9, 20 mM L-cysteine, and 5% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 293K