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Figure 8
A depiction of the conformations of the second copy of the ligand from PDB entry 1ive. (a), (b) and (c) show the deposited (C atoms colored green), AFITT–CIF (C atoms coloured red) and PHENIXAFITT (C atoms colored turquoise) conformations, respectively. The density shown is σA-weighted 2FoFc density contoured at 1σ and the difference map was contoured at 3σ. (d) shows the deposited and PHENIXAFITT conformations using the previously described color scheme, where the is 0.81 Å and the energy difference is 134 kJ mol−1. (e) shows an overlay of the AFITT–CIF and PHENIXAFITT conformations. The r.m.s.d. is 0.31 Å and the energy difference is 41.6 kJ mol−1. There are no examples in this data set where the r.m.s.d. between the AFITT–CIF and PHENIXAFITT conformations exceeds 0.4 Å, yet the energy difference between the two conformations was almost always large (>10 kJ mol−1).

Journal logoSTRUCTURAL
ISSN: 2059-7983
Volume 72| Part 9| September 2016| Pages 1062-1072
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