3UM4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-10-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 32
Unit cell lengths	17.693, 17.693, 42.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.320 - 2.820
R-factor	0.24171
Rwork	0.241
R-free	0.26195
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Z-type DNA tetranucleotide built using InsightII
RMSD bond length	0.016
RMSD bond angle	2.391
Data reduction software	AUTOMAR
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.910
High resolution limit [Å]	2.810	2.810
Rmerge	0.066	0.349
Number of reflections	343
<I/σ(I)>	7.5	1.4
Completeness [%]	93.0	93.9
Redundancy	3.22	2.93

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