459D

DNA MINOR-GROOVE RECOGNITION OF A TRIS-BENZIMIDAZOLE DRUG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	288
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	25.500, 40.420, 65.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.300
R-factor	0.285 *
R-free	0.36100 *
RMSD bond length	0.042
RMSD bond angle	0.018
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall
High resolution limit [Å]	2.200
Rmerge	0.050
Number of reflections	3281
Completeness [%]	87.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	13 *	pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		75 (mM)
2	1	drop	spermine	15 (mM)
3	1	drop	duplex	3 (mM)
4	1	drop	MPD	30 (%(w/v))
5	1	drop	sodium cacodylate	40 (mM)
6	1	reservoir	MPD	35 (%(w/v))