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William Scott wrote:
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As far as I understand you avoid such pitfalls and pain if you use XDS:
a) it gives you a clear warning when several indexing possibilities
exist,
and it is a piece of cake to reindex your data with any of the given
(sic!) matrices.
b) you can give a reference data set so that you do not mis-index your
data .
Tim
And of course d*TREK does the same.
But unless I know in advance which way (eg) CNS will index its Fcalc
data set, there is still a 50% chance that I will choose the other
option, as neither is right nor wrong, in an absolute sense, but only
right or wrong with respect to (eg) CNS's arbitrary choice.
Once you pick the crystal setting you use to index all subsequent
choices will be correct for that setting. E.g. your molecular
replacement or phasing will give the results for the choosen setting and
CNS will likewise create Fcalcs that match the choice you made to index
your data. So only when you have to merge batches of data that have been
independently indexed do you run the risk that the individual batches do
not all match up. Once you get that step right everything else falls in
step. Phil's new program should be a big help here.
Bart
--
==============================================================================
Bart Hazes (Assistant Professor)
Dept. of Medical Microbiology & Immunology
University of Alberta
1-15 Medical Sciences Building
Edmonton, Alberta
Canada, T6G 2H7
phone: 1-780-492-0042
fax: 1-780-492-7521
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