Someone once told me they believed that azido functional groups (R-N=N=N)
were subject to X-ray photolysis and may not remain intact during
crystallography. I can certainly find MANY examples of azido groups that
appear NOT to be photolyzed in macromolecular structures in the PDB,
beginning with
Hi Mo,
One first caveat I would say - "SAR by catalogue" can be very disappointing. In
spite of the many millions of compounds available to buy, it is unlikely there
will be a nice set of SAR a) based on the chemotype you have and b) exploring
the SAR you would like to explore.
So for this re
Hi all,
I have started generating hits from a fragment library that has been
screened by SPR, thermal shift and crystallography. We have a few potential
allosteric binders that would, for selectivity reasons, be quite
interesting if they show modulation of enzyme activity.
I am thinking about per
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On 6/14/2015 2:49 AM, Robbie Joosten wrote:
> Hi Colin,
>
> You can define an UNL (unknown ligand) in the blob. This is the
> standard name for such a compound. It becomes a bit messy in
> refinement in terms of restraints, but it does exactly what y
Hello,
I have already edited my .cshrc file where i removed the line which was
pointing to older version and sourced the newer version
ccp4-6.5/ccp4.setup-csh but problem still exist.
Thank you
Appu
On 16 June 2015 at 09:25, Roger Rowlett wrote:
> Appu,
>
> You will have to edit your .tcshrc
Appu,
You will have to edit your .tcshrc (startup) file to point to the
correct setup script with a line like this:
source /usr/local/xtal/ccp4-6.5/ccp4.setup-csh
If you are using a different shell, e.g. bash, you will have to edit the
appropriate startup file, e.g. .bashrc.
You will likel
Hello,
I have downloaded 'ccp4-6.5" and deleted the older version of ccp4
installed. After installing the new version, it is giving the following
problem on executing the ccp4i command.
Error in startup script: couldn't read file
"/usr/local/xtal/ccp4-6.2.0/share/dbccp4i/ClientAPI/dbClientAPI.tcl"
What is wrong with using Rfree until the very late stages of refinement,
then alternating refinements with all reflections and Rfree reflections
while not introducing more refinement parameters.
This way you would get a structure and e-map based on all the data while
ensuring that the data has not
Hi Smithy
On 16 Jun 2015, at 14:54, Smith Liu wrote:
> Dear All,
>
> When I do mosaicity estimation by iMOSFLM, it shows, "The mosaicity
> estimation has not worked for some reason. Message from Mosflm is - Unable to
> estimate mosaicity automatically from this image-determine a value visuall
Dear All,
When I do mosaicity estimation by iMOSFLM, it shows, "The mosaicity estimation
has not worked for some reason. Message from Mosflm is - Unable to estimate
mosaicity automatically from this image-determine a value visually. You should
enter an estimated value to replace 0.05".
First I
Dear Axel and Paul,
Thank you for reopening the Rfree and TEST set discussion. The concept of Rfree
and TEST set play an important role crystallography. When you introduced them
back in 1992, Rfree was the first systematic method of structure validation.
Its advantage is that it can use data fr
Hi Len
In every case that I know of this problem has been solved by working under
oil. The oil becomes saturated with the volatiles, and it prevents
crystals from doing backstroke, breaststroke or front crawl during
harvesting.
The most convenient way to get going is to dispense the wells withou
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