Hi
Yes, in the CCP4 world, pointless is the program for you.
On 26 Aug 2011, at 17:00, Tim Gruene wrote:
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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
>
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Harry
--
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre,
Hills Road, Cambridge, CB2 0QH
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