Hi Bernhard,
phenix.refine makes use of charge if specified in PDB file (rightmost
column after the chemical element type) to use appropriate form-factors.
However, occupancies and B-factors are very efficient mops to accommodate a
broad range of discrepancies between model and reality. So whether
PS: Just to clarify, my conclusion as to the usefulness of the program is based
on results obtained in a shared research project. I did not directly use the
program myself. Cheers, Navdeep
On Thu, Jun 19, 2014 at 10:47:17PM +0200, Navdeep Sidhu wrote:
> Dear Antony,
>
> In addition to other go
".. change the valence of ion or metal except by changing the occupancy"
Changing the occupancy is entirely different from changing valence. The
former scales the scattering function proportionally, while the elimination
of outer shell electrons predominantly reduces the very low resolution par
Dear Antony,
In addition to other good suggestions, you might also like to check out the
following:
Krivov GG, Shapovalov MV and Dunbrack RL Jr.
Improved prediction of protein side-chain conformations with SCWRL4.
Proteins. 2009 Dec;77(4):778-95. doi: 10.1002/prot.22488.
https://www.ncbi.nlm.nih
Yes.., I too had similar problem with Ctruncate, and used older truncate to
overcome the issue.
Best Wishes,
Partha
On Thu, Jun 19, 2014 at 2:38 PM, jie liu wrote:
> Hi
>
> I also encountered the same problem after recent updates (not the most
> recent one, but a couple of updates back). Choos
Hi
I also encountered the same problem after recent updates (not the most
recent one, but a couple of updates back). Choosing to run old-truncate will
get it around.
Best wishes
Jie
- Original Message -
From: ""
To:
Sent: Thursday, June 19, 2014 1:11 PM
Subject: [ccp4bb] ctrunca
Dear CCP4bb,
I am experiencing an unusual error when running truncate. The program appears
to be converting I's to F's, but then failing to output them in the resulting
mtz file, see mtzdump output below:
Col SortMinMaxNum % Mean Mean Resolution Type
Column
num
Dear All,
Sorry for spamming.
Thanking to the criticism and advices from a number of recent testers (in
particular, Mark van Raaij, Oleg Sobolev, Pavel Afonine), we produced an
updated version (version 2.3) of the program EFRESOL to calculate the effective
and optical resolutions and the anisot
