[phenixbb] XDS data

[Nathaniel Echols]

On Tue, Jan 14, 2014 at 4:42 AM, Tim Gruene <tg at shelx.uni-ac.gwdg.de> wrote:

> I would like to run Phaser-EP through the phenix GUI. When I first
> uploaded the XDS_ASCII.HKL file, there was an error message about "No
> valid observed reflections found in this file".


Can you send me the first three lines of the file?  My guess is that it
looks like this:

!FORMAT=XDS_ASCII    MERGE=FALSE    FRIEDEL'S_LAW=TRUE

which would be interpreted by our XDS reader as being non-anomalous, even
though since it's unmerged there is probably nothing stopping us from using
the anomalous data anyway.  (I need to double-check this, because I don't
understand why it would claim "FRIEDEL'S_LAW=TRUE" if I+ and I- are
actually kept separate.)   If you instead produce a file that starts like
this:

!FORMAT=XDS_ASCII    MERGE=TRUE     FRIEDEL'S_LAW=FALSE

then it will be accepted by the Phaser-EP GUI.

Subsequently I
> uploaded an unmerged hklf4 file. The GUI tells me I need to let phenix
> know about it being hklf4 by appending '=hklf4'. However, when I do
> so, there is an error message the file did not exist and the Data file
> line goes red. Where should I correctly append '=hklf4'?
>

This may simply be a bug.  Which version are you using?  I had attempted to
make the GUI handle SHELX files more sensibly (to the extent that's even
possible), but I can't remember how successful I was, and it may have been
after version 1.8.4 was released.  In general, SHELX format is the least
compatible of the supported inputs; it's just missing too much information.

-Nat
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