AIL.AC.UK <mailto:CCP4BB@JISCMAIL.AC.UK>
Subject: Re: [ccp4bb] symmetry possibilities
Dear Jorge,
what you write makes sense to me, and I cannot answer your
questions. This is just to say that the situation you encounter is
not completely uncommon, although most crystallographers wo
Dear Ben,
Hi Jorge,
I have had some similar cases.
The twin fraction can vary during data collection on the synchrotron
(different areas of the crystal can have different twin fractions).
Yes, Ben, this seems perfectly feasible to me. But your observation
prompted me to think about r
Dear Dom.
Yes, Zanuda must also give more insights, well pointed (it goes
straight to my question "Should I look at anything else to establish
twin P1 is the best way to refine this structure?"). By the way, though
we have not gone through P1 in/extensively for while, a brief overview
ha
Thank you, Edward, for sharing this. I will read through the (extensive)
details of the work.
J.
On 7/22/22 10:25 PM, Edward A. Berry wrote:
As for your second question, whether refining in a lower symmetry
affects the R-factors,
On 7/20/22 10:10 AM, Jorge Iulek wrote:
Related, and a
Hi Jorge,
I have had some similar cases.
The twin fraction can vary during data collection on the synchrotron
(different areas of the crystal can have different twin fractions).
Sometimes this is not a problem and twin refinement works fine - sometimes
it is a problem and it is hard to get a cle
board On Behalf Of Kay
> Diederichs
> Sent: 20 July 2022 22:11
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: Re: [ccp4bb] symmetry possibilities
>
> Dear Jorge,
>
> what you write makes sense to me, and I cannot answer your questions. This
> is just to say that the situ
Hi Jorge,
>
> Should I look at anything else to establish twin P1 is the best way to refine
> this structure?
You could feed your refined model and map coefficients to Zanuda (CCP4 program)
which automatically will check which higher symmetry space group will give
lower Rfactors in refinement
As for your second question, whether refining in a lower symmetry affects the
R-factors,
On 7/20/22 10:10 AM, Jorge Iulek wrote:
Related, and a question I mentioned before in this forum: what if a
genuine 2 axis (say , P222 to P2, or even to P1) (I do not mean this is the
case here) is i
Thanks Kay and Ralf for your input.
I will check out the reference pointed and search for more.
Best wishes,
Jorge
Forwarded Message
Subject:symmetry possibilities
Date: Wed, 20 Jul 2022 11:10:04 -0300
From: Jorge Iulek
To: CCP4BB@JISCMAIL.AC.UK
Dear all
This paper by Pietro Roversi might help:
https://journals.iucr.org/d/issues/2012/04/00/ba5182/index.html
Kind regards,
Ralf
-Original Message-
From: CCP4 bulletin board On Behalf Of Kay Diederichs
Sent: 20 July 2022 22:11
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] symmetry
Dear Jorge,
what you write makes sense to me, and I cannot answer your questions. This is
just to say that the situation you encounter is not completely uncommon,
although most crystallographers would abandon such a crystal form, I guess.
The technical term that describes this 4-fold twinning is
Dear all,
We had some data collections at a Synchrotron. Crystals are a kind
of brush like (lattice strains, to use a term by Dr. Bergfors, though we
employed good effort for purification), but we took advantage of the
Synchrotron microfocus.
Some of the datasets (images) clearly s
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