A new version 2017-1 of SHELXE is available for downloading from the
SHELX server. See /recent changes/ on the SHELX homepage at
shelx.uni-goettingen.de for details. The most important changes
(contributed by Isabel Uson) should extend the chain tracing to lower
resolution. Since this requires
Dear Graeme,
The WIGL instruction in SHELXL does exactly that, and has some useful
options.
http://shelx.uni-ac.gwdg.de/SHELX/shelxl_html.php#WIGL
Best wishes, George
On 08/17/2017 05:17 PM, Graeme Winter wrote:
Dear All,
Is there a protocol out there to gently perturb atomic positions so
Dear Carlos,
You are correct. I reinstalled CCP4 two days ago and also got version
0044 and that did not incude the new shelxe_2017-1. However the new
shelxe is definitely on the shelx server. It is a single statically
linked executable with no dependencies (!) so you can simply replace the
o
Over 50 years ago, a Toepler pump that I had glass-blown myself
developed a crack that caused several kilos of mercury to hit tha
ceiling and give me a shower. Fortunately I did not then know how
poisonous it was and suffered no ill-effects
George
On 12.09.2017 19:46, James Holton wrote:
On
Dear James.
What small molecule programs report often looks like:
R1 = 0.1550 for 17413 Fo > 4sig(Fo) and 0.2058 for all 23715 data
R1(Free) = 0.2208 for 1938 Fo > 4sig(Fo) and 0.2766 for all 2635 data
from a well-known small molecule program being (mis)used to refine a
protein. T
Dear Abhishek,
Maybe Paul had forgotten that shelxl was designed to read 80 column
punched cards.
To check against overrun it was checking that column 80 is a blank. I
may be able to fix
this in the next version of shelxl. For the moment you will have to do
some hand editing,
e.g. using conti
Here is another attempt from my old email address. I was not registered
to use the email lists from my
new address, but please use it in future!
New versions of SHELXE, SHELXL and SHELXT and also Anna Luebben's
program pdb2ins that provides
a quick way of setting up a shelxl refinement given a
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