[phenixbb] xtriage reindexing suggestions

[Tim Gruene]

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>
> 
> 
> 
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
> 

-- 
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 234 bytes
Desc: OpenPGP digital signature
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20140322/4f2d48b4/attachment.sig>