This reminds me of: Pig heart short chain L-3-hydroxyacyl-CoA dehydrogenase revisited: Sequence analysis and crystal structure determination Barycki JJ, O'Brien LK, Birktoft JJ, Strauss AW, Banaszak LJ Protein Science (Oct 1999) Vol 8, pp 2010-2018. In which the protein in question also had one monomer forming a dimer about a crystallographic axis, and two monomers forming a dimer elsewhere in the asymmetric unit. A portion of the molecule had messy density, which caused difficulties literally for decades. The eventual solution was to switch to a different species (human). After which, a MR solution of the original porcine data was possible. I believe the disorder was judged to be intrinsic. On 05/19/11 09:02, Joane Kathelen Rustiguel wrote: > Dear all > > > I am refining a structure at 3.4 A resolution that contains 3 molecules in the > a.u. The chain A sits on a 2-fold crystallographic axis forming the dimeric > functional structure expected for this class of proteins. The other two chains > B and C, which also form the functional dimer, seem to be, somehow, a lot more > flexible than chain A. As a result, whereas the electron density map, b-factor > and geometry for chain A is pretty reasonable for a 3.4 A resolution > structure, the refinement for the other two chains (B and C) does not behave > well. Even playing with different weights for geometry, analysing different > levels of 2Fo-Fc/Fo-Fc maps, using NCS, TLS, etc..., nothing works. The map > for the helical regions is ok, but the electron density map for strands and > loops of chains B and C are broken along the main chain, B-factors are really > high, and the geometry keeps being distorted. > > Right now, the R-factor and R-free are 24.2 and 28.6, respectively. > > Any suggestions in how to proceed the refinement? > And even a more difficult question, how do we report this type of structure? > How do we deposit those coordinates? We can certainly use chain A as a model > to perform interesting studies of structure-function relationship, but we know > that chain B and chain C have problems. > > Any help will be greatly appreciated. > > Regards > > Joane > > -- ======================================================================= All Things Serve the Beam ======================================================================= David J. Schuller modern man in a post-modern world MacCHESS, Cornell University [log in to unmask]