 | Acta Crystallographica Section D Acta Crystallographica Section D BIOLOGICAL CRYSTALLOGRAPHY |
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![[Figure 2]](dz5384fig2mag.jpg)
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Figure 2
Illustration of the two modes of DAN/DCN. (a) The directional mode (D-mode). The value of the atom serial number of the vertex atom is always smaller than that of both tail atoms. For example, for the triplet 3–4–5, in directional mode, the only angle that can be selected is ∠435, where atom 3 is the vertex. Therefore, no more than one angle can be restrained for a given atom triplet and the directional mode tends to `spread' over the entire structure and leads to more diversified atoms being included in the final DAN restraint list. (b) The arbitrary mode (A-mode). No restriction is placed for angle selection after an atom triplet is picked. For the triplet 3–4–5, in addition to ∠435 that can be targeted by the directional mode, the arbitrary mode also allows angles such as ∠354, where atom 5 is the vertex, and ∠345, where atom 4 is the vertex. The arbitrary mode includes all possible angles present in a structure. If the cutoff criterion for DAN is flexible enough, two or three angles within the same triplet may be eligible candidates for the selection of final restraints. As a result, in the arbitrary mode it is possible to target angles that have been excluded by directional mode in the first place, but may create less atom diversity. The generated DAN restraint file lists the triplet in the order vertex–first tail–second tail. For both modes, the atom serial number of the first tail is by definition lower than the second to avoid duplication. |
![[Figure 2]](dz5384fig2.jpg)
| BIOLOGICAL CRYSTALLOGRAPHY |
ISSN: 1399-0047
