I'm refining a twinned structure at 2.2A that has 6 copies in the ASU. I am using NCS, however the ncs restraints are so tight that they are keeping the chains identical even though this takes them out of the density. Are there any parameters I can adjust that will lessen the strength of these restraints? Taking away NCS completely is also not ideal. I guess I would like an equivalent of 'medium' or 'loose' NCS restraints as implemented in Refmac. Thanks, Chris
Hi Chris, This parameter is available for changing the strength of the ncs restraints: ncs.restraint_group.coordinate_sigma = 0.05 You have to change this parameter for each restraint group separately. I.e. like this: refinement.ncs.restraint_group { reference = chain A selection = chain B coordinate_sigma = 0.1 } refinement.ncs.restraint_group { reference = chain C selection = chain D coordinate_sigma = 0.1 } Ralf
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Ralf W. Grosse-Kunstleve -
Rife, Christopher L