3V9D

Crystal structure of the tetra-decanucleotide d(CCCCGGTACCGGGG)2 as an A-DNA duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-06-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	29.340, 29.340, 87.687
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.340 - 2.500
R-factor	0.21783
Rwork	0.217
R-free	0.24435
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A-DNA duplex Fiber model (tetra-decanucleotide) built using Insight-II
RMSD bond length	0.023
RMSD bond angle	3.216
Data reduction software	AUTOMAR
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.340	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.045	0.282
Number of reflections	2599
<I/σ(I)>	6.6	1.5
Completeness [%]	99.7	99.6
Redundancy	4.64	4.69

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1mM DNA, 50mM sodium cacodylate trihydrate buffer (pH 7.0), 12mM MnCl2, 10mM spermine, equilibrated against 50 % methyl pentane diol (MPD), VAPOR DIFFUSION, HANGING DROP, temperature 293K