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Space group determination: Difference between revisions
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→Space group selected by XDS: ambiguous with respect to enantiomorph and screw axes
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XDS (or rather, the [[CORRECT.LP|CORRECT]] step) makes an attempt to pick the correct space group automatically: it chooses the space group (or rather: Laue point group) which has the highest symmetry (thus yielding the lowest number of unique reflections) and still a tolerable R<sub>meas</sub> compared to the R<sub>meas</sub> the data have in any space group (which is most likely a low-symmetry space group - often P1). | XDS (or rather, the [[CORRECT.LP|CORRECT]] step) makes an attempt to pick the correct space group automatically: it chooses the space group (or rather: Laue point group) which has the highest symmetry (thus yielding the lowest number of unique reflections) and still a tolerable R<sub>meas</sub> compared to the R<sub>meas</sub> the data have in any space group (which is most likely a low-symmetry space group - often P1). | ||
In some cases the automatic choice is the correct one, and re-running the [[CORRECT.LP|CORRECT]] step is then not necessary. However, neither the correct enantiomorph nor [[Space_group_determination#Screw_axes|screw axes]] (see below) are determined automatically by XDS. [[Pointless]] is a very good program (usually better than CORRECT) to suggest possible space group (and alternatives). See also [[Space_group_determination#Notes|Notes]] below. | In some cases the automatic choice is the correct one, and re-running the [[CORRECT.LP|CORRECT]] step is then not necessary. However, neither the correct enantiomorph nor [[Space_group_determination#Screw_axes|screw axes]] (see below) are determined automatically by XDS. [[Pointless]] is a very good program (usually better than CORRECT) to suggest possible space group (and alternatives). See also [[Space_group_determination#Notes|Notes]], and [[Space_group_determination#checking_the_CORRECT_assignment_with_pointless|checking the CORRECT assignment with pointless]] (below). | ||
== Space group selected by user == | == Space group selected by user == | ||