Re: [phenixbb] another difficult space group

Hi everybody, 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? Maia 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 job)

P

2009/8/25 Pavel Afonine :

...

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.

Thanks! Pavel.

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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