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> Now, it is not at all prohibitive to calculate multiple > structures, even at low resolution. Provided the number of > fitted parameters was chosen appropriately, we could simply > ask, "What are ALL the structures that are ideal in terms of > geometry and that also best fit to the determined atomic > positions?" Just like NMR people do it. We can simply run > many independent refinements using simulated annealing, or > some other randomizer, and calculate all structures that are > within kT or some other criterion. We would not violate any > data/parameter ratio rules, because we are not refining the > structures simultaneously. Every single structure would still > be ideal in terms of geometry, and all structures taken > together as an ensemble would well describe the (averaged) > crystal structure. We would then use rmsd's to describe > deviations between all ideal structures that fit the data, > just like in NMR, and get rid of the confusing rmsd's for > bond lengths and angles. That's been done, of course: Furnham N, Blundell TL, DePristo MA, Terwilliger TC, "Is one solution good enough?". Nature Structural & Molecular Biology 13, pp184-5 (2006).
