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Reindexing: Difference between revisions
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See [[space group determination]]. | See [[space group determination]]. | ||
== Use of REIDX= for alternative indexing of given | == Use of REIDX= for alternative indexing of given diffraction pattern == | ||
The other use is in a final step that might have to be done in order to make the reduced data consistent with another existing dataset, or an atomic model. For some background, see [http://www.ccp4.ac.uk/dist/html/reindexing.html reindexing]. The classic description of this is that these are crystals where the Laue symmetry is of a lower order than the apparent crystal lattice symmetry. Unfortunately, however, even P1 crystals can have cells which may be transformed such that the cell parameters are (almost) the same, but the indexing is different. An example is a triclinic cell with parameters a=58.5 b=73.1 c=83.6 alpha=80 beta=70 gamma=89 which gives similar cell parameters under the transformation REIDX=1 0 0 0 0 -1 0 0 1 0 -1 0. | The other use is in a final step that might have to be done in order to make the reduced data consistent with another existing dataset, or an atomic model. For some background, see [http://www.ccp4.ac.uk/dist/html/reindexing.html reindexing]. The classic description of this is that these are crystals where the Laue symmetry is of a lower order than the apparent crystal lattice symmetry. Unfortunately, however, even P1 crystals can have cells which may be transformed such that the cell parameters are (almost) the same, but the indexing is different. An example is a triclinic cell with parameters a=58.5 b=73.1 c=83.6 alpha=80 beta=70 gamma=89 which gives similar cell parameters under the transformation REIDX=1 0 0 0 0 -1 0 0 1 0 -1 0. | ||