Dear Colleagues,
Agreed! There is a wider point though which is that the 3D structure and data can form a potential for further analysis and thus the data and the structure can ideally be more than the current paper's contents. Obviously artificially high <I/ sig I > cut offs are both unfortunate for the current article and such future analyses. In chemical crystallography this potential for further analyses is widely recognised. Eg a crystal structure should have all static disorder sorted, methyl rotor groups correctly positioned etc even if not directly relevant to an article. Such rigour is the requirement for Acta Cryst C , for example, in chemical crystallography.
Best wishes,
John
Prof John R Helliwell DSc
On 4 Mar 2011, at 20:36, Roberto Battistutta <[log in to unmask]> wrote:
> Dear Phil,
> I completely agree with you, your words seem to me the best
> "philosophical" outcome of the discussion and indicate the right
> perspective to tackle this topic. In particular you write "In the end, the
> important question as ever is "does the experimental data support the
> conclusions drawn from it?" and that will depend on local information
> about particular atoms and groups, not on global indicators". Exactly, in
> my case, all the discussion of the structures was absolutely "independent"
> from having 1.9, 2.0 or 2.1 A nominal resolution, or to cut at 1.5 or 2.0
> or 3.0 I/sigma. This makes the unjustified (as this two-day discussion has
> clearly pointed out) "technical" critics of the reviewer even more
> upsetting.
> Ciao,
> Roberto
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