You need to be careful with the exact space group at the particular
stage in your pipeline here. Often the lowest-order hkl is a putative
systematic absence, so if you uniqueify in P222 you will get it, but if
you uniqueify in P212121, then you won't. That sort of thing. Note that
it doesn't matter what the "true" space group is, it only matters what
is in the mtz header when you run uniqueify.
Could that be what is going on?
-James Holton
MAD Scisntist
On 4/5/2018 3:52 AM, Frank von Delft wrote:
Hello - can anybody shed light on this mystery:
We need (for PanDDA analysis) a lot of datasets each to have the
complete set of low resolution indices, whether measured or not.
(Refmac adds the estimates as DFc, which is crucial when comparing maps.)
In ccp4, there are two obvious ways to get these indices complete:
* uniqueify
* CAD using the keyword "RESOLUTION FILE 1 999 <highres>" (999 is
the low resolution limit).
Mystifyingly, in ~1% of datasets, one or the other route misses one or
two indices. Our work-around is to go belt-and-braces and run both
for each dataset.
It does however remain a bug. Does anybody have any idea what's
happening? We can send example datasets to any volunteers who want to
fiddle with it.
phx
