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. 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
