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XSCALE ISOCLUSTER: Difference between revisions
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Furthermore, a file iso.pdb is produced that may be loaded into coot. Then use Show/Cell and Symmetry/Show unit cell (to see the origin, which coot marks with "0"), and visualize the relations between data sets. Systematic differences are related to the angle (with the tip of the angle at the origin) between the vectors that represent the data sets; ideally, in the case of isomorphous data sets all vectors point into the same direction. Random differences are related to the lengths of the vectors (starting at the origin; short vectors correspond to weak/noisy data sets). With the -i option, individual iso.x.pdb files can be written for each cluster. For an example, see [[SSX]]. | Furthermore, a file iso.pdb is produced that may be loaded into coot. Then use Show/Cell and Symmetry/Show unit cell (to see the origin, which coot marks with "0"), and visualize the relations between data sets. Systematic differences are related to the angle (with the tip of the angle at the origin) between the vectors that represent the data sets; ideally, in the case of isomorphous data sets all vectors point into the same direction. Random differences are related to the lengths of the vectors (starting at the origin; short vectors correspond to weak/noisy data sets). With the -i option, individual iso.x.pdb files can be written for each cluster. For an example, see [[SSX]]. | ||
A useful set of options for resolving an indexing ambiguity is shown in the following example: | |||
xscale_isocluster -i -dim 2 -clu 2 -dmin 20 -dmax 2.5 XSCALE.HKL | |||
Specifying dmin and dmax is often needed because a) the high resolution is often weak and noisy, and should be excluded, and b) the default of the program is to choose the resolution range that is covered by all datasets, which may be quite narrow. | |||
== Output == | == Output == | ||