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These data (courtesy Alex Wlodawer) were collected at Argonne on Nov 8, 2013 | These data (courtesy Alex Wlodawer) were collected at Argonne on Nov 8, 2013 . Data are at https://{{SERVERNAME}}/pub/datasets/ACA2014_Trypsin_with_inhibitor/ . | ||
IDXREF result: | IDXREF result: | ||
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so the 2-folds seem to be ok (even if the number of reflections compared is low in one case!), whereas the 4-fold symmetry is definitively not fulfilled. | so the 2-folds seem to be ok (even if the number of reflections compared is low in one case!), whereas the 4-fold symmetry is definitively not fulfilled. | ||
At this point it is clear that the data are indeed orthorhombic although the metric symmetry is tetragonal. | |||
Of particular note is the following pointless output: | Of particular note is the following pointless output: | ||
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This means that one has to be particularly careful when merging data sets from crystals of this type because they may be indexed inconsistently. | This means that one has to be particularly careful when merging data sets from crystals of this type because they may be indexed inconsistently. | ||
Further investigation (using molecular replacement and refinement) resulted in the space group assigned to be P2(1), with 4 molecules in the ASU. |