Hi experts,
whenever create a ligand description with the sketcher that contains a
saturated ring with nitrogens (piperidine, piperazine, etc) it flattens the
nitrogens a la sp2 and consequently does weird things to the ring puckering.
One can artificially protonate the nitrogen to get a sp3 geomet
I think you can find this also from the tables directly.
The origin statement says
Origin at 23
i.e. on *any* special position with PGS 23
there are 4 of them in F23: 4a, 4b, 4c, 4d.
They are listed at the end of the position table and
of course agree with what Ian derived.
BR
-Origina
Hello,
I am trying to run the CCP4 program DISTANG from the command line (in order to
do a translational grid search of a molecule over the asymmetric unit). But the
program aborts with the following error message when I type DISTANG at the
command line.
Dear All,
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Dear all,
Thanks for the responses. 'Phase comparison' (phasematch) produced nicely
aligned maps after changing the origin of one set of SFs, and it looks like
it will give some nice statistics for more quantitative comparison, which is
what I want to do eventually...
The confusion came from my l
Hi David
No F23 has 4 alternate non-equivalent origins (i.e. invariant
amplitudes, different phases):
(0, 0, 0)
(1/4, 1/4, 1/4)
(1/2, 1/2, 1/2)
(3/4, 3/4, 3/4)
You can of course have other combinations of these by adding any of the
4 F-centring translations.
You can work this out from this tabl
phasematch is in the GUI
E
Graeme Winter wrote:
Hi David,
There is a clipper utility called "cphasematch" which will do exactly
this. More info here:
http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html
or you can get the updates against ccp4 6.0.2 through the ccp4 downloads pages.
Cheer
Hi David,
There is a clipper utility called "cphasematch" which will do exactly
this. More info here:
http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html
or you can get the updates against ccp4 6.0.2 through the ccp4 downloads pages.
Cheers,
Graeme
2008/8/6 David Waterman <[EMAIL PROTECTE
Hi,
I have a SAD dataset in F23 that I have solved using both SHELX (via
hkl2map) and phenix, and for my own obscure reasons I want to compare the
results. Both SHELXD and phenix.hyss find 2 sites and both pipelines go on
to produce protein-like maps. I opened the heavy atom sites in Coot and was
