Hi Huw,
When I was at the workshop, I have to admit that after ccp4i2 refused to do it
I switched to Phenix and used phenix.reflection_file_converter! It would be
better if i2’s reindex or change spacegroup task didn’t refuse, and I guess
this might improve after the overly-zealous consistency
Hi Randy,
> On 23 Feb 2024, at 11:49, Randy John Read wrote:
>
> Why would we want to impose an arbitrary restriction on users for this
> relatively common scenario.
If the user has the unmerged data this can be imported into CCP4i2 via the data
reduction task and merged in P1. How would you
On Fri, Feb 23, 2024 at 9:58 AM Winter, Graeme (DLSLtd,RAL,LSCI) <
6a19cead4548-dmarc-requ...@jiscmail.ac.uk> wrote:
> While I get where you are coming from, it is still from a mathematical
> standpoint correct to consider e.g. a tetragonal crystal as monoclinic -
> P21 is a subgroup of P43212
Hi Harry,
I remember the C222/P622 confusion from some of Phil's old slides, and I
thought that was an impressive case! It probably appears in a few places on
the internet, but one I found just now is slide 15 of this presentation:
https://www.ccp4.ac.uk/schools/DLS-2015/course_material/Datareduct
Hi Huw,
This is tricky because in certain situations the cell parameter esds can
get lost. For example if best_unit_cell= has been passed during scaling or
merging with DIALS. Or, if cell parameter refinement was done using the
LFBGS engine, in which case the esds are not calculated.
Cheers
David
In the recent crystallography workshop in Thailand, we had at least 3 cases
brought by participants where we had reason to suspect that the data had been
over-merged because of undetected twinning. Often there is more than one
possible twinning operator and (as potentially in one of the cases br
> On 23 Feb 2024, at 09:58, Winter, Graeme (DLSLtd,RAL,LSCI)
> <6a19cead4548-dmarc-requ...@jiscmail.ac.uk> wrote:
>
> so strictly it is possible and correct - if experimentally unlikely - to
> have the situation we are discussing here occur.
I believe this is only technically possible bec
Hi Graeme (I may well have mentioned this when we shared an office) et al
I’ll add something from my small-molecule crystallography days, when we used
point detectors - so this would be pre-1996 which was the last time I used one
of these machines.
I don’t remember which structure it was (feel
Hi Huw
(first: thank to Phil for picking this up; it caused much confusion)
While I get where you are coming from, it is still from a mathematical
standpoint correct to consider e.g. a tetragonal crystal as monoclinic - P21 is
a subgroup of P43212 (say) so strictly it is possible and correct -
Hi Graeme,
> On 21 Feb 2024, at 16:52, Winter, Graeme (DLSLtd,RAL,LSCI)
> <6a19cead4548-dmarc-requ...@jiscmail.ac.uk> wrote:
>
> Processing a data set in lower than necessary symmetry e.g. tetragonal as
> monoclinic you _cannot_ import the merged MTZ file into i2 because it is
> impossible
That looks like an unnecessarily severe test buried in the i2 library, which
maybe should just be a warning. I can probably have a look at it
Phil
Sent from my iPad
> On 21 Feb 2024, at 16:52, Winter, Graeme (DLSLtd,RAL,LSCI)
> <6a19cead4548-dmarc-requ...@jiscmail.ac.uk> wrote:
>
>
> CA
Tried reporting to i2 dev list but it got bounced - feels like something others
may hit so don’t feel _too_ bad sending to the bb with a tiny attachment
[cid:CA3CE9EB-841D-41A3-A41E-F79714492B21]
Hi Folks
Helping someone out with some rather specialist data processing challenges and
she hit a
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