[phenixbb] xtriage reindexing suggestions
Tim Gruene
tg at shelx.uni-ac.gwdg.de
Sat Mar 22 10:08:22 PDT 2014
Dear Todd,
if you processed your data with XDS, you can provide the
REFERENCE_DATA_SET there. Otherwise pointless would also do what you
want and in addition aimless lists the anomalous CC of all the pairs if
you give each file a separate name in pointless.
Best,
Tim
On 03/21/2014 11:14 PM, Todd Jason Green wrote:
> Hello all-
>
> I am trying to merge a few partial Se datasets. I am certain that I will have to reindex one or more to make sure that + and - reflections are not jumbled up. Can someone confirm that xtriage take this into account in suggesting to reindex one dataset in relation to a reference dataset? ie. does it use something like maximizing the anomalous signal in suggesting whether or not reindexing is necessary? I think the below suggests as much but I wanted confirmation:
>
> Automatic re-indexing
> For each data set supplied (other than the first data set given), all possible re-indexing matrices are derived as described by Grosse-Kunstleve et al. (2005). Each data set isautomatically re-indexed using the matrix that maximizes the correlation of amplitudes
>
> Have a good weekend.
> -Todd
>
>
>
> My Example:
> Reference analyses
> The following reindexing operators have been found:
>
> -------------------------------------------------
> | Operator | Correlation | matches (%) | choice |
> -------------------------------------------------
> | -k,h,l | 0.874 | 70.1 | <--- |
> | h,k,l | 0.032 | 76.7 | |
> -------------------------------------------------
>
> If the data is reindexed with operator (-k,h,l), the correlation of
> the intensities to the reference data is maximized.
> sx205b_anom.sca
> This can be done for instance with:
> phenix.reflection_file_converter sx205b_anom.sca --change_of_basis="-k,h,l" <output_options>
>
>
>
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>
--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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