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Dear Greg,
with XDS I normally set "REFERENCE_DATA_SET" to the first one indexed /
integrated in order to maintain consistent indexing between data sets.
Not sure whether similar options are available in other integration
programs, but if I remember correctly, pointless also offers reindexing.
Cheers, Tim
On 08/26/2011 05:55 PM, Gregory Bowman wrote:
> Hi all,
>
>
> We have several primitive monoclinic datasets for the same protein with various ligands, with essentially the same unit cell parameters. We would like to have these with the molecules/density oriented the same way for easy comparison, but as chance would have it, some have effectively the opposite "k" index, which of course puts these molecules/density (relatively) upsidedown. I was wondering how people typically deal with this. I found what I believe to be the answer of reindexing monoclinic h, k, l to -h, -k, h+l to keep the system right handed and flip k. For this it seems that SFTOOLS would be appropriate? Is this reindexing commonly done at the stages of integration (altering rotx roty rotz in HKL2000) or scaling?
>
> Thanks,
> Greg
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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