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. Author manuscript; available in PMC: 2009 Jun 8.
Published in final edited form as: J Am Chem Soc. 2006 Aug 9;128(31):10085–10095. doi: 10.1021/ja062004v

Table 1.

Analysis of RMD-Generated Structures of the Unmodified and Nar1IQ3 Duplexes

NMR restraints NarI Nar1IQ3
total no. of distance restraints 463 488
interresidue distance restraints 138 148
intraresidue distance restraints 325 340
DNA-IQ distance restraints 0 24
IQ-IQ distance restraints 0 5
H-bonding restraints 33 30
dihedral planarity restraints 24 22
sugar pucker restraints 120 120
backbone torsion angle restraints 90 78
structural statistics
    NMR R-factor (R1x) 〈rMDRi〉 0.0812 ± 0.0003 0.0854 ± 0.0005
    rmsd of NOE violations (Å) 0.00763 ± 0.00001 0.00798 ± 0.00002
    no. of NOE violations > 0.2 Å in the root-mean-square deviations from ideal geometry 0 0
    bond length (Å) 0.02402 ± 0.00005 0.02783 ± 0.00006
    bond angle (deg) 2.613 ± 0.007 2.672 ± 0.006
    improper angle (deg) 0.64 ± 0.02 0.79 ± 0.02
    pairwise rmsd (Å) over all atoms 〈rMDRi〉 vs 〈rMDav〉 0.65 ± 0.01 0.68 ± 0.02