1FD5

BINDING OF A MACROCYCLIC BISACRIDINE AND AMETANTRONE TO CGTACG INVOLVES SIMILAR UNUSUAL INTERCALATION PLATFORMS (BISACRIDINE COMPLEX)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	110
Detector technology	CCD
Collection date	1999-08-28
Detector	CUSTOM-MADE
Wavelength(s)	0.7251, 0.9199, 0.9200,0.8856
Spacegroup name	C 2 2 2
Unit cell lengths	29.584, 54.038, 40.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.100
R-factor	0.168
Rwork	0.163
R-free	0.20300
RMSD bond length	0.014
RMSD bond angle	2.000
Data reduction software	d*TREK
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.057	0.597
Total number of observations	196823 *
Number of reflections	13377 *
<I/σ(I)>	40.5
Completeness [%]	99.9	100
Redundancy	9.4	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6	298	MPD, sodium cacodylate buffer, magnesium chloride, cobalt chloride, spermine, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	Vapor diffusion *	6	298	MPD, sodium cacodylate buffer, magnesium chloride, cobalt chloride, spermine, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	DNA	1.3 (mM)	single strand
2	1	drop	drug	1.3 (mM)	bisacridine or ametantrone
3	1	drop	sodium cacodylate	40 (mM)
4	1	drop		10 (mM)
5	1	drop		1 (mM)
6	1	drop	spermine	3 (mM)
7	1	drop	MPD	4 (%)
8	1	reservoir	MPD	50 (%)	30ml