 | Xplor-NIH home Documentation |
Next: Average Structure and Rmsds Up: NMR Structure Determination Previous: Simulated Annealing Refinement
Acceptance of Refined NMR Structures
The example input file below shows how to analyze
a family of refined NMR
structures produced by any method inside
or outside X-PLOR. The protocol also
produces a subfamily of accepted coordinates
with criteria that the user
can determine. In the example file below,
it is required that no
NOE distances be outside the
distance bounds plus 0.5 Å, no dihedral angle restraint
violations be greater than 5
, and
the geometry be very tight. This is
typical for
very good NMR structures. For
less ideal
systems, these criteria may have to be relaxed.
The filenames of the family of accepted
coordinates are
“accept 1.pdb" through “accept 10.pdb".
(For analysis of other
geometric and energetic properties, such as
Ramachandran plots,
see Chapter 5.)
Xplor-NIH 2024-09-13