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XDS.INP: Difference between revisions
→Keywords for space group assignment: hint about REMOVE.HKL
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== Keywords for space group assignment == | == Keywords for space group assignment == | ||
A dataset can be reduced by XDS in space group P1. If you know the space group and unit cell parameters of your crystal | A dataset with unknown space group can be reduced by XDS in space group P1. The decision about the possible space group(s) is then deferred until the CORRECT step. If you know the space group and unit cell parameters of your crystal 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. 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 | :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 available from [[IDXREF.LP]] and [[CORRECT.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] | ||
:If you don't know the space group, put six 0s or comment out the line. Unit cell parameters need to respect the constraints of the Laue group, e.g. all angles must be exactly 90.0 for orthorhombic and tetragonal space groups, a and b must be equal for trigonal and tetragonal, and so on. | :If you don't know the space group, put six 0s or comment out the line. Unit cell parameters need to respect the constraints of the Laue group, e.g. all angles must be exactly 90.0 for orthorhombic and tetragonal space groups, a and b must be equal for trigonal and tetragonal, and so on. | ||
If you want to assign a space group and unit cell parameters to a dataset that was reduced in P1, you just have to put that space group and those unit cell parameters | If you want to assign a space group and unit cell parameters to a dataset that was reduced in P1, you just have to put that space group and those unit cell parameters into [[XDS.INP]], and re-run [[CORRECT]]. | ||
If the space group is given as 0, the file REMOVE.HKL is not used. | |||
== Keywords which affect completeness and resolution limits == | == Keywords which affect completeness and resolution limits == | ||