On Thursday, 02 October, 2014 12:07:54 Alastair Fyfe wrote: > I would be grateful for any advice on how to obtain refmac information > equivalent in detail to the shelxl "Disagreeable restraints before > cycle N" listing.
This is controlled by the MONI keyword. To get a full list on every cycle MONI MANY > In the later stages of refining a set of related > structures, I have been alternating between shelxl and refmac. Typically > this relies on shelxl for occupancy assignment of alternate > conformations and associated partially occupied solvent, followed by > refmac on the shelxl result to improve bulk solvent modeling. Most of > the time this two step approach works well and yields an improvement in > the final model. However occasionally the refmac step heads in the > opposite direction: > > Initial Final > R factor 0.1156 0.1390 > R free 0.1192 0.1477 > Rms BondLength 0.0108 0.0110 > Rms BondAngle 1.3876 1.8731 > Rms ChirVolume 0.1147 0.0979 > > This seems to happen rather erratically relative to changes in the model > and I've been unable to determine which restraints/weights are responsible. > Thanks for any pointers, > Alastair Fyfe > UCSC -- Ethan A Merritt Biomolecular Structure Center, K-428 Health Sciences Bldg MS 357742, University of Washington, Seattle 98195-7742
