1) I have trouble getting a molecular replacement job to run (Phenix
Version 1.7.3-928), where I want to keep one ensemble fixed in its
known orientation, only looking for a second ensemble. I keep on
getting the following error message, both from the GUI and from
command line (using a 'mymr.eff' parameter file):
****************************************
AutoMR Input failed
Python argument types in
SOLU.addSOLU_6DIM_ENSE(InputMR_AUTO, str, list, bool, list,
float, bool, bool, bool)
did not match C++ signature:
addSOLU_6DIM_ENSE(phaser::SOLU {lvalue}, std::string,
scitbx::vec3<double>, bool, scitbx::vec3<double>,
double, bool, bool, bool, bool, scitbx::vec3<double>, double)
****************************************
*************ERROR ENDING *******************
I can't figure out what I'm doing wrong. Any suggestions?
This is definitely a bug. Two suggestions: a) try the Phaser-MR GUI instead, it may not have this problem, or b) update to the latest nightly build and see if it's fixed there. I will see if we can add a regression test for specifying a fixed ensemble.
> 2) Which parameters would I need to specify to let phenix.autobuild
build a model for one protein of a 2-component complex from scratch,
while keeping the other component unchanged (and using it to
calculate the phases)? Is that possible?
I think you need to define the existing component as ligands, as described here:
I suspect this means that you'll need to supply an initial map for phases, rather than having it calculate them from the "ligands", but I've never actually tried this myself.
-Nat