Dear Almudena,

what do you mean with "XDS get stalled"? Does it print an error message, and if so, which?

Your description makes me think that you may want to try space group 23 (I222) or 24 (I212121) since Pointless says it may be I-centered. In XDS.INP, you just enter
SPACE_GROUP_NUMBER=23  ! or 24 but for indexing that does not make a difference
UNIT_CELL_CONSTANTS=<the same a b c that you get in P212121, and angles all 90>

hope this helps,
Kay

On Fri, 19 Apr 2019 20:11:18 +0200, Almudena Ponce Salvatierra <[log in to unmask]> wrote:

>Dear all,
>
>I'm processing my data with XDS and with DIALS and at first sight it
>would seem reasonable to assume that the Laue group is
>
>either orthorrombic or monoclinic. Autoprocessing brings me always to
>P212121, but I have tried also to solve the
>structure in space groups 1, 3, 4, 16, 17 and 18, without success.
>
>Pointless gives the following warning:
>
>WARNING:  The data were integrated on a primitive lattice, but show
>some apparent features of a centered
>
>  lattice of type I, Mean(E^2) for lattice absences = 1.15
>
> However, it might be pseudo-centered, due to translational
>non-crystallographic symmetry
>
> Mn(I/sigI) for potentially absent reflections in the first  7
>resolution bins = 4.76 is significantly above 0.0
>
>Rough estimated probability of true centering = 0.714
>
>NB: I lattice was chosen for further analysis rather than lattice type I
>
>Best Solution:    space group P 21 21 21
>
>   Reindex operator:                   [h,k,l]
>
>   Laue group probability:             0.762
>
>   Systematic absence probability:     0.682
>
>   Total probability:                  0.520
>
>   Space group confidence:             0.478
>
>   Laue group confidence               0.702
>
>
>However XDS doesn't give me option to choose any other lattices if not
>those in which I have already failed to
>
>solve the structure, those marked with starts that are consistent with
>the observed locations of the diffraction spots.
>
>
>So, I don't know what to do, I'm guessing it could be that it is C222,
>C2221 or C2 as well... but when I try space groups 5, 20 or 21 XDS
>gets stalled and DIALS can not proceed with the step of refinement.
>
>
>I'll be very thankful for any suggestions on how to continue on this venture...
>
>
>Have a nice weekend and a happy Easter!
>
>Best,
>
>
>Almudena
>
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