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Structure determination of the O-methyl-transferase NovP using the ‘free lunch algorithm’ as implemented in SHELXE

Acta Cryst. (2007). D63, 1069-1074 [doi:10.1107/S0907444907042230]

[O-methyltransferase] SIRAS combined with partial tracing and free lunch to 1 Å.
In an ideal world, all macromolecules should diffract to atomic resolution. Sadly, this is hardly ever the case. For the title protein native data to 1.35 Å resolution and a single mercury derivative to 2.45 Å did not yield an interpretable map with the available programs in the hands of the authors. It could only be solved after using main-chain tracing and data extrapolation to fill in missing reflections to extend data to 1 Å - the ‘free lunch algorithm’ - as implemented in the program SHELXE.
I. Usón, C.E.M. Stevenson, D.M. Lawson and G.M. Sheldrick