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 <graeme.win...@diamond.ac.uk> > > 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 -- -- Paul Scherrer Institut Dr. Tim Gruene - persoenlich - Principal Investigator Biology and Chemistry OFLC/104 CH-5232 Villigen PSI Phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
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