Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H2O
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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: 3.86 Å3/Da / Density % sol: 68.17 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 10ul drop containing: 1ul of 4mM lambda-[Ru(TAP)2(dppz-{Me2})]2+; 1ul of 1mM d(TCGGTACCGA)2, and a 8ul solution containing 12mM spermine, 10% 2-methyl-2,4-pentanediol, 40mM sodium cacodylate ...Details: 10ul drop containing: 1ul of 4mM lambda-[Ru(TAP)2(dppz-{Me2})]2+; 1ul of 1mM d(TCGGTACCGA)2, and a 8ul solution containing 12mM spermine, 10% 2-methyl-2,4-pentanediol, 40mM sodium cacodylate pH 7.0, 80mM NaCl and 20mM BaCl2. This was equilibrated against a 1ml reservoir of 35% 2-methyl-2,4-pantanediol., VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution: 1.86→36.93 Å / Observed criterion σ(I): 2
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Processing
Software
Name
Version
Classification
MxCuBE
datacollection
SHELXS
phasing
REFMAC
5.7.0029
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Resolution: 2.05→36.93 Å / Cor.coef. Fo:Fc: 0.929 / Cor.coef. Fo:Fc free: 0.889 / SU B: 5.178 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.214 / ESU R Free: 0.216 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.32103
138
4.3 %
RANDOM
Rwork
0.24498
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obs
0.24806
3048
97.82 %
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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