Side chain at special position
I have a structure wherein the data show alternate conformations for a particular Trp side chain. The problem is that each of these conformations also occupies a special position: rotamer A clashes with rotamer A of the symmetry object, and similar for rotamer B. I'm attaching a screenshot wherein I tried to capture what's going on. The prerefined structure has a yellow carbon backbone, and you can see how refinement pushes rotamer A out of its rightful place in the map. I readjusted it and added the alternate conformation as seen in the green carbon backbone, but refinement after that just pushes apart both rotamers (not shown). I'd appreciate advice how to handle refining this structure in phenix. Thanks, Nate N
I have a structure wherein the data show alternate conformations for a particular Trp side chain. The problem is that each of these conformations also occupies a special position: rotamer A clashes with rotamer A of the symmetry object, and similar for rotamer B.
Sorry, this is a known limitation of phenix.refine. You can only refine the rest of the structure while keeping the residues with symmetry clashes fixed. sites.individual = not resid 123 (now bumping up the priority for fixing the limitation) Ralf
Hi, Does PHENIX has the option to simply minimize the energy of a homolgy model with C-alpha atoms or backbone fixed (in absence of x-ray data)? Thanks... Raja
For example: phenix.refine model.pdb data.mtz strategy=individual_sites main.bulk_solvent_and_scale=false refine.sites.individual="chain A and backbone" main.number_of_macro_cycles=10 where you can use a fake mtz file (using pbbtools). Or: phenix.pdbtools model.pdb --geometry-regularization but I forgot if it takes the atom selection - you can quickly try it out. Pavel. On 12/11/09 1:57 PM, Raja Dey wrote:
Hi, Does PHENIX has the option to simply minimize the energy of a homolgy model with C-alpha atoms or backbone fixed (in absence of x-ray data)? Thanks... Raja
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participants (4)
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Nate Nicely
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Pavel Afonine
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Raja Dey
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Ralf W. Grosse-Kunstleve