1I3O

CRYSTAL STRUCTURE OF THE COMPLEX OF XIAP-BIR2 AND CASPASE 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-12-15
Detector	MARRESEARCH
Wavelength(s)	1.08
Spacegroup name	P 21 21 21
Unit cell lengths	70.700, 95.500, 144.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	500.000 - 2.700
R-factor	0.248 *
Rwork	0.248
R-free	0.27800
Starting model (for MR)	1PAU and PDB ENTRY 1C9Q
RMSD bond length	0.009
RMSD bond angle	1.303
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.062	0.424
Total number of observations	174633 *
Number of reflections	27119
<I/σ(I)>		2.3
Completeness [%]	99.4	99.3
Redundancy	5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6 *	23 *	sodium formate, sodium acetate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HEPES	10 (mM)
2	1	drop		100 (mM)
3	1	drop	dithiothreitol	2 (mM)
4	1	drop	protein	8 (mg/ml)
5	1	reservoir	sodium acetate	0.1 (M)
6	1	reservoir	sodium formate	1.8 (M)