-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi David,
if your crystal is a mixture of the two molecules then I would model it this way and turn other screws to avoid overfitting. I don't know your resolution / cell parameters, but Refmac5 has become very stable and robust to provide reliable results (which is frustratingly impressive because I am writing up some protocols we carried out about two years ago and with the current version most of the then efforts to avoid model bias and overfitting are now in vain and can be left to the automated weighting scheme of Refmac5). Cheers, Tim On 11/07/2013 11:11 AM, David Shin wrote: > True for fitting + coot, but (if the case is moderate > resolution/redundancy) how about refinement and data/parameter ratio, after > fitting remerge the 95%? > > > > > On Wed, Nov 6, 2013 at 7:29 PM, Tim Gruene <[email protected]> wrote: > > Dear Scott, > > if there were only two different molecules in solution rather than > random combinations of the differing 5%, I don't see a problem in > putting molecule 1 into part A and molecule 2 in part B (or the > respective parts only). This should be unrelated to insertion code. > > Best, > Tim > > On 11/07/2013 12:27 AM, Scott Classen wrote: >>>> Hello COOTers, >>>> >>>> A colleague (not on the coot mailing list… shame on him) has a >>>> problem. His heterodimer is composed of alpha and beta subunits >>>> that are 95% identical, and because of his chosen space group, end >>>> up packing in the crystal lattice such that some residue positions >>>> (the 5% that are not identical and that are sufficiently well >>>> ordered to see differences) have mixtures of two different amino >>>> acids at the same position. How should he deal with this in coot? >>>> >>>> Thanks, Scott >>>> >>>> >>>> >>>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scott Classen, Ph.D. SIBYLS >>>> Beamline 12.3.1 sibyls.als.lbl.gov Advanced Light Source Lawrence >>>> Berkeley National Laboratory 1 Cyclotron Rd MS6R2100 Berkeley, CA >>>> 94720 cell 510.206.4418 desk 510.495.2697 beamline 510.495.2134 >>>> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >>>> > >> > > > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Icedove - http://www.enigmail.net/ iD8DBQFSe3yHUxlJ7aRr7hoRAm0QAKDfKcP6SSldTIi4lz28TB0JiQC3mQCfbMMl DLACG/ujEAz3z5AUxoWnuDs= =YGU9 -----END PGP SIGNATURE-----
