In theory, what you say is quite sensible. But there is one interesting
counter example I am aware of.The fragment tool compound that
eventually gave rise to the clinical compound indeglitazar (
http://www.pnas.org/content/106/1/262.full.pdf) gives a negative shift by
DSF (in our hands):
What are you using to dissolve the compounds? If DMSO or other organics, you
maybe witnessing unfolding due to the organics. Have you done a control of just
the solution with the protein.
Some compounds may drastically change the pH of the buffer your protein is in.
You maybe observing a
Hello,
I am working on DSF to verify if some compounds bind to my protein. I see a
negative shift of about 3-4 degrees upon ligand addition (dose-response) in
comparison to the protein alone. I assume that this might be due to the
binding of compound to the unfolded stated rather than folded
Dear All,
Does Arcimboldo actually run on WIndows as I can see it is installed and so is
ShelxE, but I have a warning in the GUI saying "ShelxE is not found and option
to run on 'this machine' is disabled. Is this a bug, do I need alter something
so get it to recognize ShelxE or it does not
But R-merge is not really narrower as a fraction of the mean value- it just
gets smaller proportionantly as all the numbers get smaller:
RMSD of .0043 for R-meas multiplied by factor of 0.022/.027 gives 0.0035 which
is the RMSD for Rmerge. The same was true in the previous example. You could
The expected distribution of Rmeas values is still wider than that of
Rmerge for data with I/sigma=30 and average multiplicity=2.0. Graph
attached.
I expect that anytime you incorporate more than one source of
information you run the risk of a noisier statistic because every source
of
It is quite easy to end up with low multiplicities in the low resolution
shell, especially for low symmetry and fast-decaying crystals.
It is this scenario where Rmerge (lowres) is more misleading than Reas.
phx
On 08/07/2017 17:31, James Holton wrote:
What does Rmeas tell us that Rmerge
What does Rmeas tell us that Rmerge doesn't? Given that we know the
multiplicity?
-James Holton
MAD Scientist
On 7/8/2017 9:15 AM, Frank von Delft wrote:
Anyway, back to reality: does anybody still use R statistics to
evaluate anything other than /strong/ data? Certainly I never look at
Anyway, back to reality: does anybody still use R statistics to
evaluate anything other than /strong/ data? Certainly I never look at
it except for the low-resolution bin (or strongest reflections).
Specifically, a "2%-dataset" in that bin is probably healthy, while a
"9%-dataset" probably
Dear all
We are recruiting a Postdoctoral Scientist, with experience in structural
biology of protein-nucleic acid complexes, to join the research group led
by Associate Professor Wyatt Yue at the Structural Genomics Consortium
(SGC), University of Oxford.
In collaboration with Precision
Sorry for the confusion. I was going for brevity! And failed.
I know that the multiplicity correction is applied on a per-hkl basis in
the calculation of Rmeas. However, the average multiplicity over the
whole calculation is most likely not an integer. Some hkls may be
observed twice while
Dear All,
I wanted to send a reminder message out about the following positions.
Vertex Pharmaceuticals (Europe) Ltd has two open Research Scientist positions
in the Structural Biology and Biophysics group at our UK site (Abingdon,
Oxfordshire).
One position is for a structural biologist with
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