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From the article:


'For example, many consumers of the structural information collated in the PDB (Berman et al., 2000) treat crystal structures as “set in stone.” Because of this confidence, good practices and standards for the maintenance of the unscathed integrity of structural repositories and databases have to be preserved and continuously improved.'


As someone who not so very long ago could be well described by the first sentence, I would just like to give a hearty "hear, hear" to this. As an addition to the second sentence, I would also like to see it become standard practice for people embarking on molecular simulation studies to first make a thorough and detailed check of their chosen structure prior to investing a few million (or hundred million, these days) CPU-hours on it - and for editors and reviewers to request evidence of such a check before accepting the results for publication. A utopian dream, perhaps, but something that would save a lot of wasted time and energy.


Best regards,


Tristan



From: CCP4 bulletin board <[log in to unmask]> on behalf of John R Helliwell <[log in to unmask]>
Sent: Friday, 5 February 2016 12:35 AM
To: [log in to unmask]
Subject: [ccp4bb] On 'questionable structures': we offer a perspective article
 
Dear Colleagues,
On the topic of 'questionable strictures' we offer our input in detail via this perspective article:-
http://authors.elsevier.com/a/1SU653SNvbi48M
We hope most sincerely that it helps to solve this highly important problem.
Best wishes,
Wladek, Zybszek, John, Mariusz and Alex