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Space group determination: Difference between revisions
→Space group selected by XDS
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XDS (or rather, the CORRECT step) makes an attempt to pick the correct space group automatically: it chooses that space 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 step) makes an attempt to pick the correct space group automatically: it chooses that space 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 many cases the automatic choice is the correct one, and re-running the CORRECT step is then not necessary. However, screw axes (see below) are not determined automatically by XDS. | In many cases the automatic choice is the correct one, and re-running the CORRECT step is then not necessary. However, screw axes (see below) are ''not'' determined automatically by XDS. | ||
== Space group selected by user == | == Space group selected by user == | ||