478D

CRYSTAL STRUCTURE OF THE B-DNA DODECAMER 5'-D(CGCGAA(TAF)TCGCG), WHERE TAF IS 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1998-03-11
Detector	RIGAKU RAXIS IIC
Spacegroup name	H 3
Unit cell lengths	42.310, 42.310, 99.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.197
Rwork	0.197
R-free	0.26200
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.088	0.349
Total number of observations	37558 *
Number of reflections	3457
<I/σ(I)>	13.4
Completeness [%]	99.9	100
Redundancy	10.9	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	other *	6.9	295	1.2 MM SINGLE STRAND OLIGONUCLEOTIDE, 20 MM SODIUM CACODYLATE BUFFER, 9.4 MM CACL2 AGAINST RESERVOIR OF 40% MPD, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 295.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	SODIUM CACODYLATE
2	1	1	CACL2
3	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1		DNA single strand	0.8-1.2 (mM)
3	1	1		40 (%)