Hi
The rather delightfully named program "pointless" (see http://www.ccp4.ac.uk/prerelease_page.php#pointless for documentation ) from Phil Evans can be used to check the Laue group, the space group, and can also be used to output a reindexed dataset.
J
Eleanor Dodson <[log in to unmask]> wrote:>
> Well - if you reindex k,l,h then your cell will be more or less the same
> as theirs.
>
> But that moves the 2 fold axis. If your space group is truly P21212 with
> those cell dimensions then it would become P21 2 21
>
> However maybe you just know the point group?
>
> Check the absences
> Eleanor
>
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>
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>
>
> U Sam wrote:
>> Hi
>> I crystallized a protein in different condition than reported before
>> and structure had been already reported by other group. In both cases
>> space group is P21 21 2
>> Right now I am not interested in solving the structure, but to look
>> for some other properties.
>> I see a difference in cell dimension as follows.
>> Reported structure
>> a = 96.54
>> b = 121.95
>> c = 75.33
>>
>> For my crystal
>> a = 75.03
>> b = 96.50
>> c = 121.98
>>
>> This the cell dimensions are ~equal in lengths but are associated with
>> different axis compare to the reported crysta structure. I used
>> HKL2000 for indexing.
>> I would like to know why the above difference in cell dimensions.
>> Is there any way I can index my data which would give cell parameters
>> of reported structure?
>> thanks in advance for any suggestion/comments.
>> sam
>>
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--
Professor James Whisstock
NHMRC Principal Research Fellow / Monash University Senior Logan fellow
Department of Biochemistry and Molecular Biology
Monash University, Clayton Campus, PO Box 13d, VIC, 3800, Australia
+613 9905 3747 (Phone)
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