During the few years that I had the opportunity to work with Michael
Rossmann,
I found him to be not only a great scientist but a fine and humble
gentleman,
who will be missed.
-Daniel
On Tue, May 14, 2019 at 9:13 PM Hasan, Syed Saif
wrote:
> Dear Colleagues,
>
>
> It is with profound
Dear Pavel, This is great, thank you so much! I shall try it ASAP. Thank
you much for the very kind help. Best wishes,
Em qua, 15 de mai de 2019 às 17:52, Pavel Afonine
escreveu:
> Hi Andre,
>
> here is the link to cctbx-based code that computes Uhkl according to your
> formula below, using
Hi Andre,
here is the link to cctbx-based code that computes Uhkl according to your
formula below, using model mean B and F000 that accounts for atomic model
and bulk-solvent:
https://www.dropbox.com/sh/g7sp7pqxst4ldj0/AAD1whlVD2mvAGoRa5jOF-fla?dl=0
I leave it up to you to read and understand
Dear James, Many thanks for this! I will follow all the suggestions
described above. With best wishes, Andre.
Em qua, 15 de mai de 2019 às 14:59, Holton, James M <
jmhol...@slac.stanford.edu> escreveu:
> The CCP4 program you are looking for is "cad". Using the "SCALE" keyword
> you can apply an
The CCP4 program you are looking for is "cad". Using the "SCALE" keyword you
can apply an overall positive or negative B factor to any mtz data set.
Negative B factors are sharpening, which is what you are trying to do.
There is also another program called "ecalc", which is specifically
Dear Pavel, thank you so very much for the prompt feedback.
That would be extremely useful if you could script the Uhkl calculation in
CCTBX.
With best regards,
Andre.
Em qua, 15 de mai de 2019 às 09:47, Pavel Afonine
escreveu:
> Hi Andre,
>
>
>> - Is there any macromolecular crystallography
Hi Andre,
> - Is there any macromolecular crystallography software that can compute
> Uhkl as above, or equivalent?
>
I estimate this can take about 10 minutes to script in CCTBX. I can write a
script for you, if interested, and send off list.
> - If not, would it be more correct to use the
Hi Andre,
- How can F(000) be best estimated from the final model, which is not
> necessarily always the most complete or best refined? Should we simply add
> together the number of electrons for all the atoms refined in the
> asymmetric unit (protein + ligands + solvent)?
>
the text here
At the title, please read Unitary, not Unit. Apologies.
Em qua, 15 de mai de 2019 às 09:09, Andre LB Ambrosio
escreveu:
> Dear all,
>
> We seek to calculate the distribution of Unitary Structure Factors, Uhkl,
> from a few datasets (at different maximum resolutions) for which the
>
Dear all,
We seek to calculate the distribution of Unitary Structure Factors, Uhkl,
from a few datasets (at different maximum resolutions) for which the
corresponding atomic models are already available at the PDB; this
according to the formula (6.4), in the 2nd edition of Jan Drenth´s book:
Posting on behalf of Dr Edmund Kunji:
The University of Cambridge wishes to appoint a Postdoctoral scientist
to join the research group of Dr Edmund Kunji in the MRC Mitochondrial
Biology Unit of the University of Cambridge.
The postholder will work within a programme focussed on
>From CCPBioSim. Note that the theme for the invited speakers is synthetic
>biology and biomolecular design, but contributed talks and posters can be on
>any aspect of biomolecular modelling and simulation.
m
Dear All,
We are pleased to announce that registration is now open for the 7th
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