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What XPREP (and some other programs) calls Rint is the same as Rmerge and is given by 100Sum|I-<I>|/Sum(I) where the sums are calculated over all reflections with more than one equivalent (symmetry equivalents and identical indices), I is the intensity of an individual reflection and <I> is the mean intensity of a group of equivalents. As Manfred Weiss, Kay Diederichs and others have pointed out, it would be better to quote R-values corrected for the multiplicity of observations so that they do not increase as you add data, but if your reviewer wants Rmerge (alias Rsym or Rint) he or she should be given it. George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Wed, 24 Mar 2010, Muhammed bashir Khan wrote: > Dear All; > > I have a crystal structure collected on in house X-ray facility from > Bruker using Xprep. I submitted the paper but the reviewer ask for the R > merge. As I can't access to the computer at the moment its crashed out. > But I have the prp file which have the R init values. My question is!!! > > 1)Can I use the R init value instead of Rmerge? > 2)If yes how it has been calculated, I mean the mathematical formula so > that I can write below the table. > > Thank you very much for the help in advance > > Sincerely > > Bashir > > > -- > Muhammad Bashir Khan > Department for Biomolecular Structural Chemistry > Max F. Perutz Laboratories > University of Vienna > Campus Vienna Biocenter 5 > A-1030 Vienna > Austria > > Phone: +43(1)427752224 > Fax: +43(1)42779522 >