Hi Eleanor, Hi All,
As suggested by Andrew (thanks!), I've switched off the NCS in Phaser
and this gave a solution in C2 (a=66.2 b=83.9 c=66.2 90 98.7 90)
that refines much better than the others (R=0.32/0.39).
Still, I am not 100% convinced this is the correct cell/spacegroup...
but it's a good starting point to continue the investigation.
Thanks to all for your help !
GIA
Le 22/03/2023 à 07:10, Eleanor Dodson a écrit :
You have tried all spacegroups within point groups? P2 p21 c222 c2221?.
On Wed, 22 Mar 2023 at 03:01, Lijun Liu <[email protected]> wrote:
If data processing to be ok and all possible monoclinic and
orthorombic SG gave unreasonable high Rs, maybe good to give a try
with p1 space group? Since the p-lattice indexing gave same a and
b also very close alpha and beta, it could not exclude the
possibility of p1 then twinned (also together with ncs and tNCS)
to show higher symmetry?
Sent from my iPhone
On Mar 21, 2023, at 1:25 PM, Jessica Bruhn
<[email protected]> wrote:
Hi Gianluca,
Have you checked for diffraction anisotropy problems? It might be
worth running it through the STARANISO webserver:
https://staraniso.globalphasing.org/cgi-bin/staraniso.cgi.
Anisotropy can make your data look twinned and elliptical
truncation can help improve maps.
Good luck!
Best,
Jessica
On Tue, Mar 21, 2023 at 11:17 AM Jon Cooper
<[email protected]> wrote:
Hello, can you give us a screenshot of a diffraction image,
with the caveat that they never look all that good with
fine-slicing, still it might help ;-0 Also, an idea of the
R-merge, R-meas, CC-half in some of those space groups.
Best wishes, Jon Cooper. [email protected]
Sent from Proton Mail mobile
-------- Original Message --------
On 21 Mar 2023, 16:43, Gianluca Cioci <
[email protected]> wrote:
Dear All,
I have collected a dataset from a small protein
diffracting at 2.7A resolution, here is the space-group
determination from XDS:
* 44 aP 0.0 66.3 66.3 83.9
90.2 90.1 98.7
* 31 aP 1.2 66.3 66.3 83.9
89.8 90.1 81.3
* 14 mC 1.3 86.4 100.6 83.9
90.0 90.2 90.0
* 34 mP 2.9 66.3 83.9 66.3 90.2
98.7 90.1
* 13 oC 3.7 86.4 100.6 83.9
90.0 90.2 90.0
* 10 mC 4.9 100.6 86.4 83.9 89.8
90.0 90.0
Clearly, something weird is going on...
The structure can be solved in C2/P21/C2221 with
different number of molecules in the AU, with Phaser
complaining about strong tNCS modulation.
However the maps look bad and the structure is impossible
to refine (Rfact > 0.5) in all the space-groups that I
have tried so far...
Thanks in advance for any advice on how to rescue these
data !
Cheers,
GIA
Click to zoom the image
--
Dr. Gianluca CIOCI
Toulouse Biotechnology Institute (TBI)
http://www.toulouse-biotechnology-institute.fr/en/research/enzyme-molecular-engineering-and-catalysis/cimes.html
PICT - Plateforme Intégrée de Criblage de Toulouse
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E-mail:[email protected]
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Dr. Gianluca CIOCI
Toulouse Biotechnology Institute (TBI)
http://www.toulouse-biotechnology-institute.fr/en/research/enzyme-molecular-engineering-and-catalysis/cimes.html
PICT - Plateforme Intégrée de Criblage de Toulouse
http://www.pict.ipbs.fr/
Tel: +33 (0)5 61 55 97 68
E-mail:[email protected]
TBI - INSA Toulouse
135 avenue de Rangueil
31077 Toulouse CEDEX 04
http://www.toulouse-biotechnology-institute.fr
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