|
|
| (14 intermediate revisions by the same user not shown) |
| Line 1: |
Line 1: |
| 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).
| |