XSCALE ISOCLUSTER: Difference between revisions

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  xscale_isocluster -i -dim 2 -clu 2 -dmin 20 -dmax 2.5 XSCALE.HKL
  xscale_isocluster -i -dim 2 -clu 2 -dmin 20 -dmax 2.5 XSCALE.HKL
  coot iso.1.pdb iso.2.pdb
  coot iso.1.pdb iso.2.pdb
In coot, use Draw->Cell-&-Symmetry->Show Unit Cells->Yes and use the Display Manager to switch the pseudo-PDB files on/off.
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.
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.
In coot, use Draw->Cell-&-Symmetry->Show Unit Cells->Yes and use the Display Manager to switch the pseudo-PDB files on/off. In this 2-dimensional analysis, all pseudo-atoms are in the AB plane. The two clusters may be situated at a right angle; one of these corresponds to one (internally consistent) way of indexing, the other to the other way of indexing. This means that after each INPUT_FILE= line of one of the two XSCALE.?.INP files, a re-indexing line such as
REIDX_ISET= -1 0 0 0  0 -1 0 0  0 0 1 0
should be added which would be valid for spacegroups 150, 152 and 154 (and 143-145 for which there are also other possibilities), or
REIDX_ISET= 0 1 0 0  1 0 0 0  0 0 -1 0
which would be valid for spacegroups 75-80, 149, 151, 153, 168-173, and 195-199 (and 143-146 for which there are other also other possibilities) (see [[Space_group_determination#Table_of_space_groups_by_Laue_class_and_Bravais_type]] and https://www.ccp4.ac.uk/html/reindexing.html).


== Output ==
== Output ==
2,684

edits

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