Dear Niu,
concerning XDS: there is no way, using just XDS.INP, to force the IDXREF step
to use a cell that is not compatible with the reflections that COLSPOT found.
But I can think of two ways to reach your goal (even if I believe that
crystallographically it makes no sense to ignore every seco
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Dear Niu,
in XDS the respective keywords in XDS.INP are "REFINE(IDXREF)",
"REFINE(INTEGRATE)" and "REFINE(CORRECT)".
If you do not want the cell to be refined, you have to set all three
keywords (i.e. ensure they are not commented out with a leading
Hi Niu -
In HKL2000, you should first get an indexing solution with the 40 A
axis, as you have done previously. Then go to the tab of the GUI
labeled "Macros". In the bottom row, "Immediate Execution", you enter
the following:
unit cell a b c alpha beta gamma
where you replace the words a
Dear Niu,
OK, I did not connect this with your earlier Email. If it is
simply a case of halving one of the cell dimensions, this can be done with
iMosflm by editing the cell dimensions that come from the indexing step. This
will not affect the positions of the predictions, but o
Dear Niu,
It depends on which part of processing you are referring to,
i.e. the indexing step or the integration step. In MOSFLM there is no way to
enforce cell dimensions during indexing, but providing there is an indexing
solution that has cell dimensions close to the ones you
Dear Andrew,
As previously I posted a MR case which has a significant 95% off origin
peak, some experts suggested to reprocess the data with cutting one axis to
half, from 40A to 20A. I tried HKL2000 and XDS, none of them is willing to
give a solution with 20A, even I specify it in XDS script. So
Dear All,
Does any one know how to strictly fix the cell dimensions during data
processing? In HKL2000 there is only a keyword to define the longest
vector. In XDS there is a option to input cell parameters, but sometimes
the program would not follow the input values
and switch back to the one it
