1RHU

CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A 5,6,7 TRICYCLIC PEPTIDOMIMETIC INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1999-04-03
Detector	SIEMENS
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	69.500, 98.000, 44.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.000 - 2.510
Rwork	0.166
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Protein part of 1PAU.pdb
RMSD bond length	0.007
RMSD bond angle	1.500
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]	49.000	2.603
High resolution limit [Å]	2.513	2.513
Rmerge	0.057	0.193
Number of reflections	9500
<I/σ(I)>	22.17	4.34
Completeness [%]	88.0	25
Redundancy	3.085	1.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.6	293	0.5% PEG-6000, 100 mM citrate, 3 mM NaN(3), pH 3.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K