1RHR

CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A CINNAMIC ACID METHYL ESTER INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1999-04-07
Detector	SIEMENS
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	70.600, 98.200, 44.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.310 - 3.000
Rwork	0.227
R-free	0.32900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	protein part of 1pau.pdb
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	X-GEN
Data scaling software	SAINT (V. 4.050)
Phasing software	X-PLOR
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.310	3.108
High resolution limit [Å]	3.000	3.000
Rmerge	0.088	0.192
Number of reflections	5527
<I/σ(I)>	4.12	1.56
Completeness [%]	84.1	75
Redundancy	1.38	2.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.85	293	4% PEG-6000, 100 mM MES, 10 mM DTT, 3 mM NaN(3), pH 5.85, VAPOR DIFFUSION, HANGING DROP, temperature 293K