CNX 2005

CNX 2005 gives you the option of using AMoRe for molecular replacement (MR) searches. AMoRe is available in a macro that gives you a choice of AMoRe and/or the native CNX functionality for rigorous MR searches, followed by optional refinement and map-generation steps. AMoRe can also be run from the command line in CNX 2005.

Additional new features in CNX 2005 include:

• Improved dihedral angle restraints for refinement—
  CNX now contains new dihedral angle restraints,¹ that were derived from ultra-high resolution X-ray crystal structures.
• Improved B-factor restraints for refinement—
  Individual B-restraints for each amino-acid main chain and side chain² have been implemented in CNX 2005.
• Typing tool for ligands—
  You can generate .top and .param files for your ligands easily with this command-line utility. The inputs are .pdb, .sd, .msv or smiles strings.
• Parallelization for saving valuable computation times—
  CNX 2005 lets you run your self- and cross-rotation MR searches in MPI-parallel mode. This is in addition to the shared memory (OpenMP) parallelization that is already available in CNX.

 

References:

1. Priestle, J.P. J. Appl. Cryst ., 2003, 36, 34-42.
2. Tronrud, D.E. J. Appl. Cryst., 1996, 29, 100-104.