I had some cases, when path INTEGRATE.HKL -> Aimless gave data, from
which it was not possible to solve structure by Phaser. It looked like
structure solved, but then I got 45-50% Rwork/free. There were no
problems with XDS_ASCCI.HKL -> Aimless (Not scale, just merge) path.
Jan
On 11/24/2016 06:44 PM, Nishant Varshney wrote:
Thanks everyone for your replies.
cheers
Nishant
On Mon, Nov 21, 2016 at 6:03 PM, Wei Wang <ww2...@columbia.edu
<mailto:ww2...@columbia.edu>> wrote:
My personal test shows that the different paths vary little with
each other, as long as the scaling is done only once. Another way
could be what is said on XDSwiki: Minimum I/Sigma=50,
CORRECTIONS=MODULATION, NBATCH=1. Then the XDS_ASCII.HKL is handed
over to Aimless with default settings.
One question raised is that how can I move the 'aliens' with Z>20
to REMOVE.HKL? I didn't find answer yet. Maybe I didn't read
carefully over the documents, but I would appreciate it if someone
can teach me.
Regards,
Wei
On Mon, Nov 21, 2016 at 6:13 AM, Tim Gruene <tim.gru...@psi.ch
<mailto:tim.gru...@psi.ch>> wrote:
Dear Nishant,
XDS_ASCII.HKL contains corrected, scaled, but not merged
reflections.
You can specifically ask XDS to merge your data, but I would
not do so unless
really necessary - you loose a lot of information.
I would like to offer a different opinion to Graeme's:
You can read XDS_ASCII.HKL into pointless and aimless and
provide aimless with
the option 'onlymerge'. This way aimless merges the data, but
it does not
rescale them.
XDS performs a couple of corrections in the CORRECT step, the
output of which
is XDS_ASCII.HKL. And while XDS is extremely well documented,
I am not sure
aimless takes into account how XDS treats the data. I would
therefore trust
the step of scaling to the same author and continue with
XDS_ASCII.HKL.
Best,
Tim
On Monday, November 21, 2016 11:37:15 AM Nishant Varshney wrote:
> Dear All,
>
> Just to understand more, the XDS_ASCII.HKL file generated
after running XDS
> contains scaled and merged reflections?
>
> Moreover, what happens exactly, if you use XDS_ASCII.HKL
file in AIMLESS
> instead of INTEGRATE.HKL file??
>
> I ran AIMLESS separately, one using already scaled
XDS_ASCII.HKL and
> another using INTEGRATE.HKL and I found that in the run
using XDS_ASCII.HKL
> little lesser total number of observation but marginally
better statistics.
>
> Thanks
> Nishant
>
> On Thu, Nov 17, 2016 at 10:08 PM, Andreas Forster
<docandr...@gmail.com <mailto:docandr...@gmail.com>>
>
> wrote:
> > Dear Wei,
> >
> > if you process your data with XDS, the best is probably to
do the scaling
> > in XDS (CORRECT) and be done with it. If you want to use
Aimless for
> > merging, you can turn off scaling with the ONLYMERGE
keyword or use SCALES
> > CONSTANT.
> >
> > All best.
> >
> >
> > Andreas
> >
> > On Thu, Nov 17, 2016 at 9:40 PM, Wei Wang
<ww2...@columbia.edu <mailto:ww2...@columbia.edu>> wrote:
> >> Hi,
> >>
> >> Is there a way to let xds_par use less than all
processors/threads on the
> >> machine? Sometimes I would like to process something else
while XDS is
> >> running.
> >>
> >> Another question is related to the scaling procedure. My
understanding is
> >> that the XDS already does the scaling during correction.
So if I follow
> >> the
> >> XDS-Aimless route, then probably I should let Aimless do
"skip scaling
> >> and
> >> only merge"? Please elucidate me on this issue.
> >>
> >> Regards,
> >>
> >> Wei
>
> --
> Dr. Nishant Kumar Varshney,
> IISc-ICTP Fellow
> XRD2 Beamline, Elettra-Sincrotrone,
> In Area Science Park,
> Basovizza, S.S. 14, Km 163,5,
> 34012 Trieste, Italy
> +39-040-375 8737 <tel:%2B39-040-375%208737> (office ESP4 P1 031)
> +39-040-375-8435 <tel:%2B39-040-375-8435> (XRD2 beamline)
> +39 3318809798 <tel:%2B39%203318809798> (Mobile)
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Dr. Tim Gruene
- persoenlich -
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Dr. Nishant Kumar Varshney,
IISc-ICTP Fellow
XRD2 Beamline, Elettra-Sincrotrone,
In Area Science Park,
Basovizza, S.S. 14, Km 163,5,
34012 Trieste, Italy
+39-040-375 8737 (office ESP4 P1 031)
+39-040-375-8435 (XRD2 beamline)
+39 3318809798 (Mobile)
