Re: [ccp4bb]: Indexing etc, second time

[Jim Pflugrath <jwp@RigakuMSC.com>]

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The utility dtcell in the d*TREK suite will re-index a reflection file
based on the lowest Rmerge to a reference reflection file.  Quite an
exhaustive number of transformations are tried, so it should solve your
problems.

dtcell was written by Thad Niemeyer to do all sorts of cell
and reflection hkl transformations, including the P21 to C222 and all
others.

Jim

On Wed, 12 Mar 2003, Jim Naismith wrote:

> bad orientation. (requires 0.2 oscillation). Everything that could possibly be
> bad about the data is, large mosaic spread etc.
>
> Anyway I had collected two sectors (I used autoindexing) and I was about to ask
> what transformations might allow me to merge the two wedges (although cell
> dimensions are the same, they are clearly indexed differently). Each merges with
> 5% on its own. However, they merge together >20%.
>
> However, I have just started processing some new data when I get the long axis
> by use of a cheater to parallel to the rotation axis, the data index much better
> in C222(1). (this is going on as I type)
>  75.278   129.080   183.908    90.000    90.000    90.000
> They also seem to reduce in this spacegroup also. Occams razor says this is the
> spacegroup.
>
> I now need to back and look at the data collected with unfortunate orientation.
> (The cheater was not to hand for this data set).
> Is there a simple way to convert the merged P21 data to C222 (or do I have go
> back and try to reprocess, MOSFLM never liked C222, at a push I could get it do
> C2 but it always liked P21, when asked to index the 'bad' orientation, perhaps I
> can force it?)
> These are MAD data sets so going back and collecting is not an option.
>...