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Dear Tim, good catch, thanks; I could craft that phrase more carefully! Although often it may not be quite fair to take phrases out of context: this newsletter article was written in the context of macromolecular refinement. And yes, "recently" may be a broad term -:) All the best, Pavel On Mon, Mar 5, 2012 at 12:45 PM, Tim Gruene <[log in to unmask]> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > Dear Pavel, > > you may want to add to the structures mentioned in [1] one or two > organic structures present in the Cambridge Database. > > "Until recently it was customary to ignore hydrogen atoms throughout the > process of crystallographic X-‐ray structure determination." [1] > > 'recently' as in 1997 [2]? Even though 1997 is probably a poor > estimation of the corresponding year... > > Cheers, > Tim > > > [1] "On contribution of hydrogen atoms to X-ray scattering" > http://www.phenix-online.org/newsletter/ > [2] http://shelx.uni-ac.gwdg.de/SHELX/shelx.pdf > > On 03/05/2012 09:14 PM, Pavel Afonine wrote: > > Hi, > > > > On Mon, Mar 5, 2012 at 11:52 AM, Matthew Franklin <[log in to unmask] > >wrote: > > > >> Adding the riding hydrogens generally gives you some improvement in R > >> factors even with a good quality (i.e. stereochemically correct) model. > >> > > > > and here are the results of more or less systematic test that prove this: > > > > see "On contribution of hydrogen atoms to X-ray scattering" > > here: > > http://www.phenix-online.org/newsletter/ > > > > Pavel > > > > - -- > Dr Tim Gruene > Institut fuer anorganische Chemie > Tammannstr. 4 > D-37077 Goettingen > > GPG Key ID = A46BEE1A > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.11 (GNU/Linux) > Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ > > iD8DBQFPVSXkUxlJ7aRr7hoRAm1TAJ9Hyfhkl3yhD5QSKw9I4RSK58m0fACgmlxk > YGILzeMam/3gQVmCeh0vQ8k= > =3m2J > -----END PGP SIGNATURE----- >