1FEW

CRYSTAL STRUCTURE OF SMAC/DIABLO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-01-01
Detector	RIGAKU RAXIS
Spacegroup name	P 61 2 2
Unit cell lengths	108.500, 108.500, 70.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.247
Rwork	0.245
R-free	0.25900
RMSD bond length	0.006
RMSD bond angle	1.012
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	DM
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.047	0.242
Total number of observations	97019 *
Number of reflections	12842
<I/σ(I)>	16.3
Completeness [%]	99.5	97.9
Redundancy	6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	Dioxane, Ammonium Sulfate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 276.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	reservoir	1,4-dioxane	20 (%(v/v))
3	1	reservoir	ammonium sulfate	200 (mM)
4	1	reservoir	dithiothreitol	10 (mM)