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