456D

MOLECULAR AND CRYSTAL STRUCTURE OF D(CGCGMO6AATCCGCG): THE WATSON-CRICK TYPE N6-METHOXYADENOSINE/CYTIDINE BASE-PAIRS IN B-DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-6B
Synchrotron site	Photon Factory
Beamline	BL-6B
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	1997-11-15
Detector	FUJI
Wavelength(s)	1.0000, 1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	25.100, 39.900, 65.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.000 - 1.600
R-factor	0.196
Rwork	0.196
R-free	0.23100
RMSD bond length	0.009
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.060	0.152
Total number of observations	32780 *
Number of reflections	8017 *
Completeness [%]	87.1	72.1
Redundancy	4	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	4 *	pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7	4 *	pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MPD
2	1	1	SODIUM
3	1	1	CACODYLATE
4	1	1	MAGNESIUM ACETATE
5	1	1	SPERMINE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	DNA	1.5 (mM)
2	1	reservoir	MPD	35 (%(v/v))
3	1	reservoir	magnesium acetate	18 (mM)
4	1	reservoir	spermine tetrahydrochloride	6 (mM)
5	1	reservoir	sodium cacodylate	10 (mM)