Mass: 2966.013 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA was synthesised by ATDBio in Southampton, UK / Source: (synth.) synthetic construct (others)
Mass: 18.015 Da / Num. of mol.: 73 / Source method: isolated from a natural source / Formula: D2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.9 Å3/Da / Density % sol: 57.65 %
Crystal grow
Temperature: 291 K / pH: 6 Details: The drops contained 1 l of 2mM oligonuclotide, 1 l of 4mM rac [Ru(TAP)2(dppz)]Cl2 and 6 l of the following solution; 10% (vol/vol) MPD, 40 mM sodium cacodylate (pH 6.0), 12mM spermine tetra- ...Details: The drops contained 1 l of 2mM oligonuclotide, 1 l of 4mM rac [Ru(TAP)2(dppz)]Cl2 and 6 l of the following solution; 10% (vol/vol) MPD, 40 mM sodium cacodylate (pH 6.0), 12mM spermine tetra-HCl, 80mM sodium chloride and 20 mM barium chloride. The drop was equilibrated against 1ml of 35% (vol/vol) 2-methyl-2,4-pentanediol (MPD) in H2O , VAPOR DIFFUSION, SITTING DROP, temperature 291K
Monochromator: DUAL SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8266 Å / Relative weight: 1
Reflection
Resolution: 1.21→18.66 Å / Num. obs: 11471 / % possible obs: 99.9 % / Observed criterion σ(I): -3
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Processing
Software
Name
Version
Classification
GDA
datacollection
SHELXCD
phasing
REFMAC
5.8.0073
refinement
XDS
datareduction
SCALA
datascaling
SHELXE
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 1.21→18.66 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.984 / SU B: 1.042 / SU ML: 0.021 / Cross valid method: THROUGHOUT / ESU R: 0.027 / ESU R Free: 0.027 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.125
568
5 %
RANDOM
Rwork
0.109
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obs
0.11
10864
99.9 %
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all
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11471
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK