Acta Cryst. (2006). D62, 533-540 [ doi:10.1107/S0907444906007591 ]
Abstract: Structural analysis of the lectin SML-2 faced difficulties when applying standard crystallographic phasing methods. The connectivity-based ab initio phasing method allowed the computation of a 16 Å resolution Fourier synthesis and the derivation of primary structural information. It was found that SML-2 crystals have three dimers in the asymmetric part of the unit cell linked by a noncrystallographic symmetry close to translation by (0, 0, 1/3). A clear identification of the noncrystallographic twofold axis explains the space-group transformation from the primitive P212121 to the C-centred C2221 observed during annealing procedures within an N2 cryostream for cocrystals of SML-2 and galactose. Related packing considerations predict a possible arrangement of SML-2 molecules in a tetragonal unit cell. Multiple noncrystallographic symmetries and crystal forms provide a basis for further image improvements.
Keywords: ab initio phasing; lectins; SML-2.
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