[phenixbb] another difficult space group
chern at ualberta.ca
Tue Aug 25 12:13:13 PDT 2009
I have two types of hexagonal crystals: rods and bipyramids with
dimensions 150x150x83 (rods) and 142x142x93 (bipyramids). Both types of
crystals give the same spacegroup P6222. However, the rods gave a good
solution and refined to low R factors, whereas the bipyramids give a
solution with high LLG and Z-score, but don't refine at all (R factors
around 50%). The xtriage does not indicate any twinning. Lower symmetry
spacegroups (trigonal and monoclinic) have the same problem: give
solutions with high scores that would not refine. The resolution is
2.3A. Unfortunately, the dataset processed in p1 has only 60%
completeness (as it was collected according to p3 strategy). Should I
try to solve in p1 with this low completeness? What can be a problem?
Peter Zwart wrote:
> Good point.
> For now the best thing to do is to read the RvsR paper cited in the text.
> I'll add a section to the manual as well.
> Ideally of course, xtriage should make its own judgement. Some code is
> there, but I took it out as it is not well-tested (and didn't do the
> 2009/8/25 Pavel Afonine <PAfonine at lbl.gov>:
>> Hi Peter,
>> do you have any guidance to how interpret this table summarized
>> somewhere in the documentation? Otherwise it looks a bit cryptic to me
>> (I tried it while ago, may be it is improved now). Alternatively, it
>> would be nice if Xtriage prints out its own verdict based on that table.
>> On 8/25/09 10:47 AM, Peter Zwart wrote:
>>> Subsequently, run
>>> phenix.xtriage p1data.mtz reference.structure.file=MR.1.pdb
>>> and start interpreting the RvsR tables.
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>> phenixbb at phenix-online.org
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