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XDS.INP: Difference between revisions
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[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#INCIDENT_BEAM_DIRECTION= INCIDENT_BEAM_DIRECTION] - often 0 0 1 | [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#INCIDENT_BEAM_DIRECTION= INCIDENT_BEAM_DIRECTION] - often 0 0 1 | ||
[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html# ROTATION_AXIS= ROTATION_AXIS] - often 1 0 0 at a synchrotron | [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#ROTATION_AXIS= ROTATION_AXIS] - often 1 0 0 at a synchrotron | ||
== Keywords which | |||
== Keywords for space group assignment == | |||
* 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= SPACE_GROUP] | |||
[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#UNIT_CELL_PARAMETERS= UNIT_CELL_PARAMETERS] | |||
* If you want to assign a space group and unit cell parameters to a crystal you most probably need this keyword as well: | |||
[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REINDEX= REINDEX] | |||
The way how to determine a space group (and unit cell parameters) is described in [[space_group_determination|space group determination]]. | |||
== Keywords which affect the quality of data reduction == | |||
[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(IDXREF)= REFINE(IDXREF)] - The defaults (REFINE(IDXREF)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK, but '''only if''' COLSPOT has seen '''all''' (or rather, a significant fraction of the) frames. If only a small SPOT_RANGE was used (which is not the best way, but possible), one should use REFINE(IDXREF)= AXIS BEAM ORIENTATION CELL . (The next thing to omit would be AXIS) | [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(IDXREF)= REFINE(IDXREF)] - The defaults (REFINE(IDXREF)=DISTANCE BEAM ORIENTATION CELL AXIS i.e. refine everything) are OK, but '''only if''' COLSPOT has seen '''all''' (or rather, a significant fraction of the) frames. If only a small SPOT_RANGE was used (which is not the best way, but possible), one should use REFINE(IDXREF)= AXIS BEAM ORIENTATION CELL . (The next thing to omit would be AXIS) | ||