As far as I understand, 1bef is derived from a real structure with little change to the molecule,
short of some shake-up. For MR, this should still be fine, because whether the MR molecule is in a badly
packed fake structure or not should be irrelevant. As MR search probe it is fine as long as the
intermolecular distances in the range used for MR are not affected. A degree of local mutilation
we can live with....
The sentence in the report reads '1BEF appears to be a physically improbable structure' which is
not the same as '1BEF is a physically improbable MODEL'. We are often sloppy to distinguish between the crystal
structure, which is everything, the molecule and the packing arrangement, and the molecular model,
which is limited to the asymmetric unit contents. You can have a perfect (molecular) model but generate
an impossible (crystal) structure.
Best, BR
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Gert Vriend
Sent: Thursday, April 14, 2016 6:48 AM
To: [log in to unmask]
Subject: Re: [ccp4bb] Retraction of 2HR0
It is funny to see that the structure 3K82 was solved in 2009 (two years after the Murthy affair broke) from Murthy's most famous fraudulent structure (1BEF). Would be nice to hear which problems they ran into.
ps 3k82 is just a normal structure that passes most of WHAT_CHECKs tests like most other structures do.
Gert
Het Radboudumc staat geregistreerd bij de Kamer van Koophandel in het handelsregister onder nummer 41055629.
The Radboud university medical center is listed in the Commercial Register of the Chamber of Commerce under file number 41055629.
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