-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Pavel,
surely technically you are right. Practically I would like to see the face when you next hand over a set of structure factors to a pharmaceutist or biologist with the words "please go ahead, design your drug" ;-) Best, Tim On 05/21/2014 04:47 PM, Pavel Afonine wrote: > the R-factor is a complicated thing that depends on things like >> weighting factors and solvent model - several things that are >> not part of your model and that need to be adjusted by the >> refinement program during refinement. >> > > I think a more accurate is "are not part of your ATOMIC model". > Bulk-solvent contribution may account from 10 to 90% of unit cell > content. The fact that you don't stick it into your PDB file does > not mean it's not part of your model. Moreover, if you deposit > Fmodel - the total model structure factors Fmodel = > scale*(Fcalc_atoms + Fbulk_solvent + Fother), then they are your > model representation in reciprocal space, and in fact, are more > complete source of information than a bunch of points in a PDB > file. > > Pavel > - -- - -- 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/ iD8DBQFTfbF6UxlJ7aRr7hoRAh0UAJ0VnLnYERDwJP3mvqYHtbQSHLP12gCfdbcq 3icQfDaFk786Yt4HpdQE6BE= =YzqI -----END PGP SIGNATURE-----
