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. Author manuscript; available in PMC: 2020 Sep 22.
Published in final edited form as: J Biomol Struct Dyn. 2018 Nov 17;37(9):2201–2210. doi: 10.1080/07391102.2018.1483839

Table 1:

Name and description of the systems used in this work.

Name of the system Description Starting structure example (only central base pairs shown, hydrogen atoms hidden for clarity, red is oxygen, blue is nitrogen, orange is phosphorous and grey is carbon atoms).
I-R This model was constructed from idealized cylindrical coordinates based on X-ray fiber diffraction data(Arnott, Campbell, & Chandrasekaran, 1976). (rise = 3.38 Å, twist = 36.0°). graphic file with name nihms-1611533-t0001.jpg
I-Rx These coordinates are directly from the analysis of the 1.4 Å resolution single crystal X-ray diffraction data of the PDB entry code 355D(Shui, McFail-Isom, Hu, & Williams, 1998) (mean rise 3.29 Å, mean twist = 35.4°). graphic file with name nihms-1611533-t0002.jpg
II-Ra Theoretical cylindrical coordinate data of a DNA form having bases perpendicular to the helix axis was used to build this model (rise = 3.4 Å, twist = 34.6°). graphic file with name nihms-1611533-t0003.jpg
II-Rb The coordinates for this model are similar to the II-Ra coordinates above but with C2’-endo sugars, rather than C4’-exo (rise = 3.4 Å, twist = 34.6°). graphic file with name nihms-1611533-t0004.jpg
II-L This model was constructed from theoretical cylindrical coordinates of a DNA form having bases perpendicular to the helix axis(Alexander Rich & Zhang, 2003). graphic file with name nihms-1611533-t0005.jpg
II-Lt Coordinates for this model were built from theoretical cylindrical coordinates of a left-handed form of DNA designed to satisfy B-DNA fiber diffraction constraints(Gupta, Bansal, & Sasisekharan, 1980). Bases are tilted relative to the helix axis. (rise = 3.4 Å, twist = −36.0°). graphic file with name nihms-1611533-t0006.jpg