[sharp-discuss] which SHARP statistics to quote

[Clemens Vonrhein]

Hi Mark,

On Sat, May 29, 2010 at 01:18:10AM +0200, mjvanraaij wrote:
> I located the statistics in the logfiles, but because the high
> energy rm was to 2.2 A, the peak to 3.0 and inflexion point to 2.5
> A, the overall values for the statistics are really bad, because
> they are all quoted up to 2.2 A. Is it correct to average the values
> in the bins to, say, 3.0 A, weighted by the number of reflexions in
> each bin?

The fact that some are to 2.2, 2.5 and 3.0A doesn't influence the
overall value: after all, it can only calculate values when there are
reflections. So even if a particular value for one dataset stops at
3.0A, the bins between 3.0 and 2.2A will not affect the overall value
at all.

You can't just average the bin values - these are weighted values (at
least by the number of reflections contributing to that statistical
value).

> another question:
> 
> which citations should I quote for AUTOSHARP?
> Is there a more recent, but also complete, citation than:
> - Methods Mol Biol. 2007;364:215-30. Automated structure solution with autoSHARP. Vonrhein C, Blanc E, Roversi P, Bricogne G. ?

Yes, that is the most recent ... 2007 isn't that bad, is it ;-)

> I think SHELXD was used for heavy atom site location, but can't locate this in the logfiles. If this is so, I would also like to cite the correct reference for that, for example:
> Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. Epub 2007 Dec 21. A short history of SHELX. Sheldrick GM.
> 
> As SOLOMON was used, should I cite
> Acta Crystallogr D Biol Crystallogr. 1996 Jan 1;52(Pt 1):30-42. Methods used in the structure determination of bovine mitochondrial F1 ATPase. Abrahams JP, Leslie AG.
> or is there a newer citation?

These are both fine - a list of references can be found in your
autoSHARP log-file or you can pick the ones from

  http://www.globalphasing.com/sharp/manual/references.html

Cheers

Clemens

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