XDS.INP: Difference between revisions
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m (add NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=13) |
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A dataset can be reduced by XDS in space group P1. If you know the space group and unit cell parameters of your crystal in advance you just need these two keywords: | A dataset can be reduced by XDS in space group P1. If you know the space group and unit cell parameters of your crystal in advance you just need these two keywords: | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#SPACE_GROUP_NUMBER= SPACE_GROUP_NUMBER] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#SPACE_GROUP_NUMBER= SPACE_GROUP_NUMBER] | ||
:If you don't know the space group, put a 0 or comment out the line. A mapping of space group names against their numbers is near the end of [[IDXREF.LP]]. | :If you don't know the space group, put a 0 or comment out the line. The space group will then [[Space_group_determination|be automatically determined]] in the CORRECT step. A mapping of space group names against their numbers is near the end of [[IDXREF.LP]]. | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#UNIT_CELL_PARAMETERS= UNIT_CELL_PARAMETERS] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#UNIT_CELL_PARAMETERS= UNIT_CELL_PARAMETERS] | ||