On 6/10/11 6:10 PM, Ed Pozharski wrote:
On Fri, 2011-06-10 at 12:48 -0700, Ethan Merritt wrote:
I don't think that combination makes any sense. Whatever anisotropic
is being described by the TLS parameters can also be fully described
by the individual anisotropic U^ij terms. So the TLS
Hi all -
I seem to be encountering a problem with Refmac refinement of a
structure containing anisotropic B factors. I have been using TLS
refinement and individual anisotropic B refinement, which may not be
correct technique, but it does lower my R and Rfree versus aniso B
refinement alone
On Friday, June 10, 2011 12:33:10 pm Matthew Franklin wrote:
Hi all -
I seem to be encountering a problem with Refmac refinement of a
structure containing anisotropic B factors. I have been using TLS
refinement and individual anisotropic B refinement, which may not be
correct technique,
Hi,
I seem to be encountering a problem with Refmac refinement of a
structure containing anisotropic B factors. I have been using TLS
refinement and individual anisotropic B refinement, which may not be
correct technique, but it does lower my R and Rfree versus aniso B
refinement alone
On Fri, 2011-06-10 at 12:48 -0700, Ethan Merritt wrote:
I don't think that combination makes any sense. Whatever anisotropic
is being described by the TLS parameters can also be fully described
by the individual anisotropic U^ij terms. So the TLS parameters are
entirely redundant, leading
Hi Ethan,
I also reset the temperature factors to 20 at
the beginning of each refinement round. The refinement resolution is 75
to 1.8 A, and the space group is C2, if it matters.
I am virtually certain that refinement of individual anisotropic
U^ij terms cannot be justified at 1.8A.
