Dear all,
since April there is a new version of XDS available for download (which
still identifies itself as December 6, 2010 when run).
The only difference to the version that could be downloaded from
Dec-2010 to April-2011 is a bugfix in IDXREF. We thought that the
problem which can be
Hello,
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scientist at the ILL.
Anita Schober
Human Resources Service
Institut Laue Langevin
INSTITUT MAX VON LAUE PAUL LANGEVIN
Dear CCP4 users,
I am trying to get library description for a ligand having a
pentacoordinated phosphate in it (for modeling a transition state) but
unable to do so as Sketcher in CCP4 programms fails with an error message of
ERROR: nt = 4 for 10
ERRROR: in subroutine CMP_CRD_M
ERRROR: in
Hi,
phenix.elbow might work...
from the phenix website:
To run eLBOW on a PDB file (containing one molecule)
phenix.elbow input_file.pdb
To run eLBOW on a PDB file containing protein and ligands. This will only
process the ligands that are unknown to phenix.refine.
phenix.elbow input_file.pdb
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.
