Hi Andrew,
as far as I understand, PDBSET only affects the coordinates. The WIGL command
in SHELXL also add noise to the ADPs, which has a dramatic effect on the
resulting R1-value. See Figure S5 A vs. S5 B in doi: 10.1073/pnas.1502136112
At least one should reset the B-values in refmac, I guess.
Best,
Tim
On Thursday, August 17, 2017 4:29:14 PM CEST Andrew Leslie wrote:
> Hi Graeme,
>
> You can do this with PDBSET, keyword NOISE
> Cheers,
>
>
> Andrew
>
> > On 17 Aug 2017, at 16:17, Graeme Winter <[log in to unmask]>
> > wrote:
> >
> > Dear All,
> >
> > Is there a protocol out there to gently perturb atomic positions so that
> > re-running refinement can essentially put them back without bias from the
> > original refinement? In particular, if trying to perform the Karplus and
> > Diederichs paired refinement protocol, I do not want to run the lower
> > resolution refinements with the "memory" of the weak high resolution data
> > present... and only have the refined structure to work from...
> >
> > Am using refmac5, but any pdb randomizer would hit the spot
> >
> > Many thanks Graeme
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Dr. Tim Gruene
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