Table 1. Crystal Data, Data Collection, and Refinement Statistics for the DDDhm, DDDf, and DDDca Duplexes.
parameter | DDDhm | DDDf | DDDca |
---|---|---|---|
Crystal Data | |||
space group | P212121 | P212121 | P212121 |
Unit Cell | |||
a (Å) | 25.61 | 25.09 | 24.25 |
b (Å) | 41.34 | 41.47 | 41.34 |
c (Å) | 64.32 | 65.69 | 66.41 |
Data Collection | |||
resolution range (Å) | 40–1.02 | 35–1.90 | 26–1.95 |
no. of unique reflections | 37 637 | 5801 | 5113 |
completeness (%) | 99.6 | 99.3 | 99.5 |
in the outer shell (%) | 98.5 | 100 | 97.5 |
Rmergea | 0.044 | 0.064 | 0.045 |
in the outer shell | 0.979 | 0.738 | 0.619 |
I/σ(I) | 52 | 60 | 16 |
in the outer shell | 1.7 | 3.3 | 2.8 |
Structure Refinement | |||
resolution range (Å) | 40–1.02 | 35–1.90 | 26–1.95 |
Rwork | 0.156 | 0.226 | 0.221 |
Rfree | 0.178 | 0.245 | 0.267 |
RMS Deviation | |||
bond lengths (Å) | 0.014 | 0.011 | 0.009 |
angle distances (deg) | 2.4 | 1.3 | 2.2 |
no. of ions | 1 Mg2+ | ||
no. of ligands | 3 | ||
no. of water molecules | 178 | 17 | 13 |
Rmerge = ∑hkl ∑i|Ii – ⟨I⟩|/∑hkl ∑I|⟨I⟩|, where Ii is the intensity for the ith measurement of an equivalent reflection with indices h, k, and l.