Dear All,

Thanks for your emails.

I think I figured it out. In Aimless I checked Customise symmetry determination and Choose a previous solution. Then I entered the space group name under Options for Pointless > Choose solution from search by > Space group name.

In the Aimless log file, I see why the program was opting for a different space group. However, I wanted to specify a space group to see the end result.

I also found this article, which clarified point groups a little:

http://pd.chem.ucl.ac.uk/pdnn/symm2/group32.htm

Sincerely,

Gyl

On Sun, Jan 24, 2016 at 10:09 PM, Christian Roth <[log in to unmask]> wrote:

As Eleanor pointed out XDS doesn't give you a definite answer, as the program doesn't check for screw axes f.e.
I would read the pointless logfile (part of the aimless super task) which does the analysis and suggests the most likely space group, to see why it changes it. If you are certain about your sg you can override it and define the sg or just take the sort option.

Christian

On Sun, Jan 24, 2016 at 9:59 PM, Eleanor Dodson <[log in to unmask]> wrote:
Read thhe pointless log. It gives a good analysis of possible spacegroupd and can usually be trusted.
\
There are more point groups than Bravais lattices - described in most crystallography text books, or try Wikapedia!
Eleanor

On 24 January 2016 at 20:35, Chris Fage <[log in to unmask]> wrote:
Dear Eleanor,

Pardon me, I am learning these terms. Is point group similar to the Bravais type in XDS?

I picked space group 5 (C2) in XDS and Aimless changed it to P21.

Sincerely,
Gyl

On Sun, Jan 24, 2016 at 9:17 PM, Eleanor Dodson <[log in to unmask]> wrote:
Doesn't XDS only choose a point group?
Eleanor

On 24 January 2016 at 19:31, Gyl <[log in to unmask]> wrote:
Dear All,

Pardon the newbie question. I processed my data in XDS and scaled in Aimless. How can I stop Aimless from changing the space group I picked in XDS? Thank you in advance.

Sincerely,
Gyl