3ULO

X-ray Diffraction Studies of Ring Crystals obtained for d(CACGCG).d(CGCGTG): Stage (iv) Hexagonal rings

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-01-07
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 32
Unit cell lengths	17.670, 17.670, 42.729
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.410 - 3.240
R-factor	0.23984
Rwork	0.238
R-free	0.27652
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Z-type DNA tetranucleotide built using InsightII
RMSD bond length	0.007
RMSD bond angle	1.578
Data reduction software	AUTOMAR
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.340
High resolution limit [Å]	3.220	3.220
Rmerge	0.127	0.362
Number of reflections	237
<I/σ(I)>	3.4	1.2
Completeness [%]	94.8	97.5
Redundancy	3.51	3.28

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1mM DNA, 75mM sodium cacodylate trihydrate buffer (pH 7.0), 0.5mM cobalt hexammine chloride, 0.75mM spermine, equilibrated against 50% methyl pentane diol (MPD) , VAPOR DIFFUSION, HANGING DROP, temperature 293K