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Space group determination: Difference between revisions
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Even if the space group selected by XDS is incorrect, the resulting list (in CORRECT.LP) should give the user enough information to pick the correct space group herself. She may then put suitable lines with SPACE_GROUP_NUMBER=, UNIT_CELL_CONSTANTS= into XDS.INP and re-run the CORRECT step to obtain the desired result. (The REIDX= line is no longer required; XDS figures the matrix out.) | Even if the space group selected by XDS is incorrect, the resulting list (in CORRECT.LP) should give the user enough information to pick the correct space group herself. She may then put suitable lines with SPACE_GROUP_NUMBER=, UNIT_CELL_CONSTANTS= into XDS.INP and re-run the CORRECT step to obtain the desired result. (The REIDX= line is no longer required; XDS figures the matrix out.) | ||
== Parameters influencing the | == Parameters influencing the selection by XDS == | ||
The automatic choice is influenced by a number of decision constants that may be put into XDS.INP but which have defaults as indicated below: | The automatic choice is influenced by a number of decision constants that may be put into XDS.INP but which have defaults as indicated below: | ||