Hi All, Recently I did some soaking experiments for crystals. Most of them did not change their space group (I222). But one of them seems to be a little bit different (I222 ---> I121). The following is the pointless data: (the data was processed by Mosflm under space group I222)
Laue Group Lklhd NetZc Zc+ Zc- CC CC- Rmeas R- Delta ReindexOperator > 1 I 1 2/m 1 ** 0.687 2.55 8.25 5.71 0.83 0.57 0.32 0.52 0.0 [-h,-k,l] > 2 P -1 0.171 2.02 8.54 6.52 0.85 0.65 0.32 0.45 0.0 [-h,-k,1/2h+1/2k+1/2l] - 3 I m m m 0.050 6.98 6.98 0.00 0.70 0.00 0.42 0.00 0.0 [h,k,l] 4 I 1 2/m 1 0.050 0.22 7.09 6.87 0.71 0.69 0.42 0.42 0.0 [k,-h,l] 5 I 1 2/m 1 0.043 0.06 7.05 6.99 0.70 0.70 0.42 0.42 0.0 [h,-l,k] Best Solution: space group I 1 2 1 Reindex operator: [-h,-k,l] Laue group probability: 0.687 Systematic absence probability: 1.000 Total probability: 0.687 Space group confidence: 0.595 Laue group confidence 0.595 Unit cell: 104.1 108.6 264.8 90 90 90 54.32 to 3.41 - Resolution range used for Laue group search 54.32 to 2.25 - Resolution range in file, used for systematic absence check Number of batches in file: 400 The data do not appear to be twinned, from the L-test : WARNING: The chosen output crystal system is different from that used for integration of the input file(s). You should rerun the integration in the chosen crystal system because the cell constraints differ. The input crystal system is body-centred orthorhombic (Cell: 104.1 108.6 264.8 90 90 90) The crystal system chosen for output is body-centred monoclinic (Cell: 104.1 108.6 264.8 90 90 90) I couldn't see the difference between I222 and I121. May I ask do I need to go back to the Mosflm process step and choose other space group for the processing? Thank you. King regards, Wenhe
