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CORRECT.LP: Difference between revisions
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→Space group determination
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== Space group determination == | == [[Space group determination]] == | ||
The approach to space group determination is well explained in CORRECT.LP : | The approach to [[space group determination]] is well explained in CORRECT.LP : | ||
XDS adopts the following approach. | XDS adopts the following approach. | ||
(1) it looks for possible symmetries of the crystal lattice | (1) it looks for possible symmetries of the crystal lattice | ||
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Please note the sentence: '''This approach does not test for the presence of screw axes.''' The information about those reflections that may indicate screw axes is actually given in the table '''"REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*)"''' (near the end of CORRECT.LP) but there is no automatic evaluation of that table that would result in screw axis assignment. | Please note the sentence: '''This approach does not test for the presence of screw axes.''' The information about those reflections that may indicate screw axes is actually given in the table '''"REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*)"''' (near the end of CORRECT.LP) but there is no automatic evaluation of that table that would result in screw axis assignment. | ||
Therefore, the '''space group determination of XDS only results in evaluation of the possible point groups that are compatible with the lattice symmetry'''. Space group determination of XDS only suggests one representative for each point group - the other possible space groups belonging to its point group are possibilities as well, but are not listed! For example, if XDS suggest space group 89 (P422), then any other space group of point group PG422, like 90, 91, 92, 93, 94, 95 and 96 is equally possible. | Therefore, the '''space group determination of XDS only results in evaluation of the possible point groups that are compatible with the lattice symmetry'''. [[Space group determination]] of XDS only suggests one representative for each point group - the other possible space groups belonging to its point group are possibilities as well, but are not listed! For example, if XDS suggest space group 89 (P422), then any other space group of point group PG422, like 90, 91, 92, 93, 94, 95 and 96 is equally possible. | ||
If the user wants more automatic determination, it is suggested to run | If the user wants more automatic determination, it is suggested to run | ||
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cF [196,F23] [209,F432] [210,F4(1)32] | cF [196,F23] [209,F432] [210,F4(1)32] | ||
cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] | cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] | ||
== Scaling information == | == Scaling information == | ||