1M6F

Strong Binding in the DNA Minor Groove by an Aromatic Diamidine With a Shape That Does Not Match the Curvature of the Groove

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	104
Detector technology	IMAGE PLATE
Collection date	2002-06-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	24.098, 39.821, 65.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.780
R-factor	0.1988 *
Rwork	0.202
R-free	0.27130 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DNA PART OF NDB ENTRY GDL009
RMSD bond length	0.008
RMSD bond angle	0.020
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.000	1.840
High resolution limit [Å]	1.780	1.780
Rmerge	0.047	0.184
Total number of observations	53082 *
Number of reflections	6040
Completeness [%]	92.8	90.6
Redundancy	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285	MGCL2 2UL OF 75MM, DNA DOUBLE-STRANDED 3UL OF 2MM, MPD 2UL OF 25%, DRUG 2UL OF 4.5MM, SODIUM CACODYLATE 40MM. MPD IN RESERVOIR 700UL OF 50%., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MGCL2
2	1	1	DNA
3	1	1	MPD
4	1	1	DRUG
5	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		75 (mM)
2	1	drop	dsDNA	2 (mM)
3	1	drop		25 (%(v/v))
4	1	drop	CGP40215A compound	4.5 (mM)
5	1	drop	sodium cacodylate	40 (mM)	pH6.5
6	1	reservoir	MPD	50 (%(v/v))