Hi Tim,
an R-factor of 0.64 does not sound like a solution. You may try submitting
your problem to our automated MR server CaspR and see if something pops up :
http://www.igs.cnrs-mrs.fr/Caspr2/
Kind regards,
Karsten.
On Monday 19 February 2007 17:15, [EMAIL PROTECTED] wrote:
I would take
Hi there,
does anyone know how to use HKL2000 with more than 2 million
observations (that would be the scalepackbig version of scalepack)?
At the moment, the scaling ends with process died when it reaches
the 200th observation read from the .x files.
thanks in advance,
Sebastiano
--
Hi, you may want to try the Bias removal Server at tuna.tamu.edu
HTH,
Sid.
On 2/20/07, Charles W. Carter Jr. [EMAIL PROTECTED] wrote:
Is there a CCP4 program that will calculate residue-by-residue
correlation coefficients for a molecular replacement solution and an
experimentally phased map?
overlapmap does this for any set of coordinates and any map.
Eleanor
Charles W. Carter Jr. wrote:
Is there a CCP4 program that will calculate residue-by-residue
correlation coefficients for a molecular replacement solution and an
experimentally phased map?
Thanks,
Charlie
Sue Roberts wrote:
Hello
A partially philosophical, partially pragmatic question.
I've noticed a trend, both on ccp4bb and locally, to jump to twinning as
an explanation for data sets which do not refine well - that is data
sets with R and Rfree stuck above whatever the person's
Hi Sue,
This reference has very useful info
Lebedev AA, Vagin AA, Murshudov GN.
Intensity statistics in twinned crystals with examples from the PDB.
Acta Crystallogr D Biol Crystallogr. 2006 Jan;62(Pt 1):83-95. Epub
2005 Dec 14.
PMID: 16369097 [PubMed - indexed for MEDLINE]
Roberto
On
There are many and various reasons for unpleasantly high R values, and
twinning is undoubtedly one of them.
But you can only have twinning with apparently good diffraction if the
cell dimensions allow it.
It is always a possibility in trigonal, tetragonal and cubic cells.
Certain other
maybe interesting literature concerning this topic:
Lebedev AA, Vagin AA, Murshudov GN
Intensity statistics in twinned crystals with examples from the PDB.
Acta Crystallogr D Biol Crystallogr. 2006 Jan;62(Pt 1):83-95.
--
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Ideal
Dear Eleanor et al:
mmtbx.xtriage, which is part of the full-blown ccp4 install, and
phenix.xtriage, which I think is basically the same thing, are also
options, and run a variety of twinning and other sanity checks.
mmtbx.xtriage --help tells how to run it, fairly painlessly.
All the best,
It's very possible with any overlap of lattice points, even in the lower
symmetry space groups. To extend Eleanor's list: For example, I once had a
structure with the unit cell relationship 3c cos(beta) = -a. In cases like
that, it's not really a clean diffraction, but looks very much like a
Hi, all
Does anybody have experience with binding energy calculation of
ligand-protein
interaction? What are the good programs out there ? I am aware of several
such
as AutoDock, Dock, Tinker, but they seem to be made for docking, I am
looking for
easy-to-get-easy-to-use binding
Hi,
I think a problem I've had with my thesis project applies to this discussion:
My Rfactors, after having built a reasonable model into experimental maps in
P3121, were stuck in the upper 40s, and would absolutely not go lower. Trying
the other space group options (P31, C2) didn't help, and
Dear all,
Recently, I've gotten a 3.1A data set with a P1 space group. Based on a Mattchew
coefficient, I have 4 hetero-dimer molecules in one asymmetric unit. Because one
of the dimers was known already, I tried MR with a program Phaser and molrep
(Amore doesn't calculate a translation function
Uhnsoo,
Well you only have half of your 4-heterodimers, so your phases are poor,
particularly for the missing 50% of your structure. DM and NCS
averaging/solvent flattening will only work if the missing 50% can be
properly masked. One possible out from this hole is to try RESOLVE. If
you tell
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