Determination of the correct reference frame from an atomic coordinate list.
A simple method is described for determining the reference coordinate system of a list of atomic coordinates. The reference system is characterized by finding the optimal metric tensor on the basis of the expected bond lengths. The ability to identify the correct frame of reference is important for structures solved in non-orthogonal unit cells.
Yeates
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Department of Molecular Biology, Research Institute of Scripps Clinic, La Jolla, CA 92037.
D015394:Molecular Structure; D011506:Proteins; D012016:Reference Values; D012984:Software; D014961:X-Ray Diffraction / Q000379:methods*
D011506:Proteins