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Missing data are a general hindrance for all iterative, dual-space methods of structure determination. Charge flipping is no exception; its real-space perturbation may turn out to be too strong if the amount of diffraction data is not sufficient. To handle this situation, we introduce a variant of the basic algorithm which combines the original charge-flipping density modification in real space, the reflector of the Fourier-modulus projection in reciprocal space and the parameterless iteration scheme of averaged alternating reflections (AAR). This simple algorithm is a balance of increased perturbations and full negative feedback, with the extra freedom that it can be fine-tuned by a different treatment of different unobserved reflections. The efficiency of the method was tested using several single-crystal data sets and varying the amount of missing data at both high and low resolution. The results prove that many small-molecule structures can be solved by utilizing significantly less data than is standard in current crystallographic practice.

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Portable Document Format (PDF) file https://doi.org/10.1107/S0108767311008087/sh5127sup1.pdf
AAR iteration scheme versus Fourier recycling. Detailed tests and comparisons.


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