Dear Crystallographers,
It occurred to me that SAD/MAD would work much better by incorporating twinning into the HA finding/refining/phasing stage, since the Bijvoet differences could be split according to the twinning fraction and/or the HA's would be transformed by the twin operator and weighted by alpha and (1-alpha). I believe twinning is not currently modeled during this stage, even though for twinned structures this would dramatically improve things almost to the level of untwinned data, I think. Twin fractions could be determined at the HA stage, then everything would go more smoothly. Any thoughts of such an implementation? Perhaps Shelx does this since 1969 or something?
I thought of this because I saw some really deep "holes" in the Phaser output from a twinned dataset, and think these might be the evil other twin sneaking in?
JPK
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Jacob Pearson Keller, PhD
Looger Lab/HHMI Janelia Research Campus
19700 Helix Dr, Ashburn, VA 20147
email: [log in to unmask]
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