Reindexing: Difference between revisions

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For some background, see [http://www.ccp4.ac.uk/dist/html/reindexing.html reindexing]
Use of the REIDX= keyword has been almost completely unnecessary by the "automatic space group determination" performed in the CORRECT step since version June, 2008.


Reindexing within XDS is a final step that might have to be done in order to make the reduced data consistent with another existing dataset, or an atomic model.
An old version of this page (see the history tab) has the text which referred to its use in older versions of XDS.


Possible reindexing operators are listed at the bottom of [[IDXREF.LP]]
== See also ==
FIXME: insert example here
''if the [[IDXREF]] step is run in the correct spacegroup''. These operators (usually there's only one) are then applied in the CORRECT step, using the REIDX= keyword and the 12 numbers given.


Thus there are two possible strategies for XDS data reduction:
[[ccp4dev:Reindexing|Reindexing]] in the [[ccp4dev:Main_Page|CCP4 developers' wiki]]
# to use SPACE_GROUP_NUMBER=0 up to and including INTEGRATE, and to use CORRECT to decide upon the spacegroup with the help of the REIDX= operators from the table in IDXREF.LP.
# to use the known SPACE_GROUP_NUMBER for IDXREF, INTEGRATE and CORRECT.
 
The connection between the two philosophies is by [[optimization]]: the first pass through the data (JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT) is done to determine the space group. Then the [[optimization]] is performed (JOB=INTEGRATE CORRECT). After this, one obtains possible reindexing operators (JOB=IDXREF), which may then be tested (JOB=CORRECT).

Latest revision as of 18:40, 21 October 2012

Use of the REIDX= keyword has been almost completely unnecessary by the "automatic space group determination" performed in the CORRECT step since version June, 2008.

An old version of this page (see the history tab) has the text which referred to its use in older versions of XDS.

See also

Reindexing in the CCP4 developers' wiki

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