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Dear George and Patrick,

It is particularly tricky to do such a search for SHELX because there are different ways of referencing it for refinement (SHELX, SHELX-76, SHELXL, SHELXL-97, SHELXL-2014 etc.) and there are other ways of using SHELX, in particular SHELXD for finding the heavy atom substructure in experimental phasing and SHELXE for improving borderline MR solutions. SHELXC/D/E are also often used in pipelines (hkl2map, ccp4i, Arcimboldo, Amber etc. and many beamline pipelines), and so may or may not be explicitely referenced in the PDB file.

My private estimate of the real figure for SHELX refinement of macromolecules in 2014 would be well under 1%, but for refinement of small molecules it must be closer to 90%. 

Best wishes, George


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I did the same search as above (Patrick).

I am confused how with SHELX you can get 320 (when using SOFTWARE) and then when using TEXT only 130.

I get the same no's.

If the word SHELX exists as follows
SOFTWARE USED: SHELX

the same "word" (SHELX) will be picked up when we do a text search as well (Its there in the remarks section under software !) But obviously NOT !

I can understand is "text search" gave a higher no but in this case "software" gives more entries.

I can also understand if one PDB id is retuned for multiple searches but one keyword search (software or text) the same no must be returned.

I am a bit confused in the big disparity in no's 130/320

In both cases WITHOUT software/text word for SHELX I get 552 1.0A X-ray structures of protein only.


On Sun, Jan 25, 2015 at 5:57 AM, Kay Diederichs <[log in to unmask]> wrote:
Two additions:
a) SHELXL accounts for 16 X-Ray depositions in 2014; 2 of them also use Phenix.
b) one can select "Does NOT Contain:" instead of "Contains:". Excluding, in this manner, SHELXL, Phenix, Refmac, Buster and CNS, one gets  12 entries. These employ mostly CNX, but also coot (!), X-PLOR, PRIMEX (?), and one more REFMAC (4OM5) which for some reason does not show up in the earlier Refmac search.
This shows that the results must be taken with some caution.

Kay



-- 
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry, 
University of Goettingen,
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