Usually this means that you have relatively high multiplicity, which
give-or-take improves the I/sig(I) by sqrt(m) where m is the multiplicity,
but also increases the Rmerge.
For any given narrow shell of reflections,
Rmerge ~ 0.8 / unmerged(I/sig(I))
merged(I/sig(I)) ~ sqrt(m) *
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Dear Niu,
in XDS the respective keywords in XDS.INP are REFINE(IDXREF),
REFINE(INTEGRATE) and REFINE(CORRECT).
If you do not want the cell to be refined, you have to set all three
keywords (i.e. ensure they are not commented out with a leading '!')
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Dear Graeme,
On 11/19/2013 09:02 AM, Graeme Winter wrote:
[...] For the merged I/sig(I) Rpim is much more instructive. I'd
love it if people reported merged and unmerged I/sig(I), Rmerge,
Rmeas, Rpim, CC1/2, ... as each of these tells something
I've generally found that adding lines to the standard table works, and they
are not removed by editors
On 19 Nov 2013, at 09:32, Tim Gruene t...@shelx.uni-ac.gwdg.de wrote:
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Dear Graeme,
On 11/19/2013 09:02 AM, Graeme Winter wrote:
[...]
You would get a different MR solution in P41212 than in P43212 so you
shouldnt test the SAME pdb in both SGS?
Not sure I am understanding this though.
Eleanor
On 19 November 2013 05:02, #CHEN DAN# chen0...@e.ntu.edu.sg wrote:
Hi Eleanor,
I checked P43212 and P41212 by changing the header of
Dear Niu,
concerning XDS: there is no way, using just XDS.INP, to force the IDXREF step
to use a cell that is not compatible with the reflections that COLSPOT found.
But I can think of two ways to reach your goal (even if I believe that
crystallographically it makes no sense to ignore every
Graeme wrote:
... Rpim is much more instructive. ... as each of these tells something
different.
I have to ask:
Why is Rpim much more instructive? I'm trying to figure this out still. Can
one please summarize what are best practices with all these numbers and how
each of these tells
Dear Ed,
when it comes to deciding about the high-resolution cutoff, I agree that the
paired-refinement technique should be used - even more so as it does not
require any of the data quality indicators!
But my posting was meant in a more general sense (i.e. not only talking about
high-resol
Hello,
we work with proteins that have typically several chemically identical
binding sites (viral capsid proteins fully assembled or as multimeric
assembly-intermediates). Depending on how long at which concentrations
they are soaked the chemically identical ligand pockets within one
Dear CCP4ers,
a post-doctoral position is available immediately in the laboratory of Dr.
Alessandro Vannini, within the Division of Structural Biology at The Institute
of Cancer Research in Chelsea, London, UK. We are looking for highly motivated
individuals with a strong interest in
If I understand the original post correctly, the binding sites in
question are not chemically identical. While it's possible that lattice
may invert the order in which sites are occupied, it is not very likely
given that affinity gap is sufficient to be observable by ITC.
Mutagenesis is a good
Hi Ed,
you are right about the original question, but what I mean is this: if
the occupancies (and B-factors) differ so much in crystals with
IDENTICAL binding sites, i.e. identical affinities, does this not show
that occupancies (and B-factors) do not reflect affinities alone, but
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