Hi Tim - There are reflections in all directions and only one clearly has systematic absenses. Although only few seem to be present in one direction (But thats the h00 direction here 

+ all are present though) -phaser finds with same data P22121 as the strongest solution (few reflections are weak in that direction from below… but most not).  TZ-score diffrence is not

hure 13 vs 15.

P 2 2 21

  (   0,    0,    5): i/sigi =   20.8

  (   0,    0,    7): i/sigi =   19.6

  (   0,    0,    9): i/sigi =   21.0

  (   0,    0,   11): i/sigi =    1.9

  (   0,    0,   13): i/sigi =   21.0

  (   0,    0,   15): i/sigi =    6.0

  (   0,    0,   17): i/sigi =   20.8

  (   0,    0,   19): i/sigi =    0.9

  (   0,    0,   21): i/sigi =    9.0

  (   0,    0,   23): i/sigi =    1.0

  (   0,    0,   25): i/sigi =    4.9

  (   0,    0,   27): i/sigi =   19.9

  (   0,    0,   29): i/sigi =   20.9

  (   0,    0,   31): i/sigi =   20.2

  (   0,    0,   33): i/sigi =   19.1

  (   0,    0,   35): i/sigi =   18.2

  (   0,    0,   37): i/sigi =   13.1

  (   0,    0,   39): i/sigi =   20.8

  (   0,    0,   41): i/sigi =    8.9

  (   0,    0,   43): i/sigi =   12.7

  (   0,    0,   45): i/sigi =    2.5

  (   0,    0,   47): i/sigi =    0.8

P 21 2 2

  (   3,    0,    0): i/sigi =   31.2

  (   5,    0,    0): i/sigi =   25.2

  (   7,    0,    0): i/sigi =   21.0

  (   9,    0,    0): i/sigi =    2.6

P 2 21 2

  (   0,    5,    0): i/sigi =    0.7

  (   0,    7,    0): i/sigi =    0.7

  (   0,    9,    0): i/sigi =    0.7

  (   0,   11,    0): i/sigi =    1.1

  (   0,   13,    0): i/sigi =    1.0

  (   0,   15,    0): i/sigi =    1.5

  (   0,   17,    0): i/sigi =    0.7

  (   0,   19,    0): i/sigi =    0.7

  (   0,   21,    0): i/sigi =    0.7

  (   0,   23,    0): i/sigi =    0.8

  (   0,   25,    0): i/sigi =    0.7

  (   0,   29,    0): i/sigi =    0.7

  (   0,   31,    0): i/sigi =    0.8

  (   0,   33,    0): i/sigi =    0.7

  (   0,   35,    0): i/sigi =    0.7

  (   0,   37,    0): i/sigi =    0.9

  (   0,   39,    0): i/sigi =    0.7

  (   0,   41,    0): i/sigi =    0.7

  (   0,   43,    0): i/sigi =    0.7 

Neither seem to refine now so have to work on it a bit more beyond this  - we see the same “conflict" with two different crystals - seems complicated - the other one processed much 

better in P21  and seemed possibly twinned. Maybe the case here too.

Tommi

On Aug 9, 2018, at 10:29 AM, Tim Gruene <[log in to unmask]> wrote:

Dear Tommi,

did you check whether you collected any reflections at all that should
be absent for the second screw axis? If there are non - which could
easily happen with low resolution, incomplete data - pointless and XDS
might be conservative and not estimate the likelihood for the second
screw-axis.

MR, however, will pick up the space group with all data, and thus be
able to tell between P2212 and P22121 whether or not you recorded
reflections that are expected to be absent.

Best,
Tim

On 08/08/2018 04:29 PM, Kajander, Tommi A wrote:

Hi,
Any clues why the followting happens: pointless (and just looking at the XDS output) clearly tells there is one screw axis in P-ortorhombic (P2212)
yet phaser gives the best Z-scores in P22121. (...I suspect this may be to do with twinning - might be monoclinic twiined still though now processes very well in P222.)

If i run the mtz after XDSCONV (ie F2MTZ) via pointless (instead of directly after XDS) it also suggests this - but i suppose i am not suppose to run merged data via pointless.

Thanks for comments,

Tommi

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Tim Gruene
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Tommi Kajander, PhD
Senior Scientist
Structural Biology Program
Institute of Biotechnology
Biocenter 3, Viikinkaari 1 (PO Box 65)
University of Helsinki

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