For the sake of completeness I also thought that the REFERENCE_DATA_SET
card in XDS does the same thing.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Fri, 17 Apr 2009, Nicholas K. Sauter wrote:
> James,
>
> If you still have the raw images on line, you can use a new feature in
> LABELIT to take care of matching the 2nd dataset indexing solution against
> the isomorphous atomic model from data set 1, and then re-integrate.
>
> Usage:
> labelit.index <data set 2 first image> <data set 2 90-degree image>
> <compatibility_file=structure1.pdb>
>
> The process requires ipmosflm to be in your executable path.
>
> Full details are at http://cci.lbl.gov/labelit
>
> Nick Sauter
>
> James Stroud wrote:
>
>> Hello All,
>>
>> I have two crystals (that I'll call "data set 1" and "data set 2") that
>> seem to be isomorphic, but y and z are transposed between the two data
>> sets. Reindexing data set 2 with the operators
>>
>> h => -h
>> k => l
>> l => k
>>
>> makes the axes match data set 1, but running MR with the previous data set
>> 2 solution on the newly reindexed data set 2 yields a solution rotated 180
>> about z with respect to the data set 1 solution. What is the operation to
>> reindex such that real space is rotated 180 about z? These are in P212121.
>>
>> James
>
>
> --
> Nicholas K. Sauter, Ph.D.
> Lawrence Berkeley National Laboratory
> 1 Cyclotron Road
> Berkeley, CA 94720
>
> [log in to unmask]
> Voice: 510-486-5713
> Fax: 510-486-5909
>
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