4E2R

Interactions of Ba2+ with a non-self-complementary Z-type 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	2008-09-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	17.544, 30.512, 44.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.110 - 1.670
R-factor	0.18898
Rwork	0.187
R-free	0.22691
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	fiber model of Z-type DNA built using the program InsightII
RMSD bond length	0.010
RMSD bond angle	1.919
Data reduction software	AUTOMAR
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.088	0.271
Number of reflections	2778
<I/σ(I)>	6.1	1.7
Completeness [%]	92.0	89.6
Redundancy	4.54	4.37

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	drop: 50mM sodium cacodylate trihydrate buffer (pH 7.0), 10mM barium dichloride dihydrate, 0.5mM spermine, reservoir: 30% 2-methyl-2,4-pentanediol (MPD), VAPOR DIFFUSION, HANGING DROP, temperature 293K