1D8G

ULTRAHIGH RESOLUTION CRYSTAL STRUCTURE OF B-DNA DECAMER D(CCAGTACTGG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	31.735, 25.703, 34.215
Unit cell angles	90.00, 116.90, 90.00

Refinement procedure

Resolution	16.000 - 0.740
R-factor	0.105
R-free	0.13100
RMSD bond length	0.028 *
RMSD bond angle	2.190 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.000	0.750
High resolution limit [Å]	0.740	0.740
Rmerge	0.056	0.239
Total number of observations	130259 *
Number of reflections	29991
<I/σ(I)>	26.7
Completeness [%]	90.0	71.1
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	4 *	MPD, CALCIUM ACETATE, TRIS(HYDROXYAMINOMETHANE) BUFFER, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.0K
1	VAPOR DIFFUSION, SITTING DROP	8	4 *	MPD, CALCIUM ACETATE, TRIS(HYDROXYAMINOMETHANE) BUFFER, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.0K
1	VAPOR DIFFUSION, SITTING DROP	8	4 *	MPD, CALCIUM ACETATE, TRIS(HYDROXYAMINOMETHANE) BUFFER, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	CALCIUM ACETATE,
2	1	1	TRIS(HYDROXYAMINOMETHANE) BUFFER
3	1	1	MPD
4	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	duplex DNA	0.6 (mM)
2	1	drop	calcium acetate	50 (mM)
3	1	drop		14 (%)
4	1	drop	Tris-HCl	5 (mM)
5	1	reservoir	MPD	28 (%)
6	1	reservoir	calcium acetate	100 (mM)