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_atom_site_anisotrop.U - definition does not match usage #9

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wojdyr opened this issue Apr 29, 2020 · 1 comment
Open

_atom_site_anisotrop.U - definition does not match usage #9

wojdyr opened this issue Apr 29, 2020 · 1 comment

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@wojdyr
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wojdyr commented Apr 29, 2020

Item _atom_site_anisotrop.U[1][1] and related items are
defined in the PDBx/mmCIF and mmCIF dictionaries in the same way as in the core CIF dictionary - as Uuvrs (U in the reciprocal space vectors basis).
In the wwPDB the actual values stored in these tags are Ucart (in the Cartesian basis) - similarly to the PDB ANISOU.

The symbols above are from paper by RWGK and Adams (2002).

In "Biomolecular Crystallography", page 641, B. Rupp uses symbol Ucif instead of Uuvrs, but he also states that mmCIF files use Ucif not Ucart.

@epeisach
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epeisach commented Jul 1, 2020

I will need to track down these references and confirm current usage.

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