Why not improve "effective resolution" to include consideration of solvent content? Due to constant packing density of proteins, it would become a synonim (by appropriate transformation) to number of observations per modelled atom.
Zbyszek Otwinowski > Dear Dale, dear Kay, > > last year, we discussed this kind of problems (Urzhumtseva et al., 2013, > Acta Cryst., D69, 1921-1934). > Our approach does not tell you where to cut your data and which > reflections to accept / reject but as soon as you have your set of > reflections, you calculate very formally and very strictly the "effective > resolution" of ANY diffraction data set, with ANY completeness, with ANY > composition of measured / missed reflections. For a complete data set, > d_effective coincides with the d_high value but is different for > incomplete data sets. The article contains a number of examples. > > With this approach, the discussion of the completeness of the > highest-resolution shell becomes irrelevant; one can simply cite the > "effective resolution". I hope this can help. > > With best regards, > > Sacha Urzhumtsev > > ________________________________________ > De : CCP4 bulletin board [[email protected]] de la part de Dale > Tronrud [[email protected]] > Envoyé : samedi 19 avril 2014 03:20 > À : [email protected] > Objet : Re: [ccp4bb] crystallographic confusion > > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > I see no problem with saying that the model was refined against every > spot on the detector that the data reduction program said was observed > (and I realize there is argument about this) but declare that the > "resolution of the model" is a number based on the traditional criteria. > > > Dale Tronrud Zbyszek Otwinowski UT Southwestern Medical Center at Dallas 5323 Harry Hines Blvd. Dallas, TX 75390-8816 Tel. 214-645-6385 Fax. 214-645-6353
