Hi Robert,
This is very easy with the CCP4 program JLigand. Just start a new ligand
with the sulfur atom, add the phenyl groups, the extra bond and the
hydrogens. Then regularise and save the restraint file.
HTH,
Robbie
> -Original Message-
> From: CCP4 bulletin board [mailto:CCP4BB@JISC
Hello Robert,
since you are going to use Phenix tools for refinement (phenix.refine, to
be precise), then
1) why don't you use Phenix utilities
http://phenix-online.org/version_docs/1.9-1688/
to obtain a suitable ligand dictionary (CIF file) assuming that it is going
to be more compatible with th
Dear all,
How can I get a cif configure for a new ligand. Right now, I want to
use the phenix to refine a complex structure. But I found that I cannot get the
ligand cif file from the CCP4 search. The ligand is dibenzothiophene. So do you
have any idea to help me. Thanks very much for y
Dear Dean,
I appreciate you might not be able to reveal further details but 'disappearing
>>during<< data collection' sounds interesting as does 'metals' plural (are
they expected to be close together?).
Best wishes,
John
Prof John R Helliwell DSc
On 30 Apr 2014, at 11:33, Dean Derbyshire
Perhaps the new concept of one “frame” for a crystal should be a complete 3D
sampling of reciprocal space, and then averaging can be done after the fact to
improve statistics.
JPK
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Graeme
Winter
Sent: Thursday, May 01, 2014
Dear Jakob,
There is also a paper from people at the SLS and which have
participated in the development of the Pilatus detector.
They tried to identify what is the best data collection
strategy using single photon counting pixel detectors, also
considering the crystal mosaicity.
Here is the link
Hi Tim,
This sounds like fun - I was not at the ECM so did not hear about this.
Would like to hear more 'bout it though if anyone has any pointers :o)
That said, I would also suspect that the statistics would still be "hard"
due to the low counts...
Cheerio, Graeme
On 1 May 2014 09:40, Tim G
Dear Graeme,
at the ECM last year Arwen Pearson suggested an even more sophisticated
method than the sum of runs. It was based on a set of random sums based
on Hadamard-matrices and the subsequent 'deconvolution'.
It sounded very promising to improve signal-to-noise and to turn your
sentence "you
I would just like to back up Ruslan's comments. We have certainly found helical
scans to be very valuable at the ESRF and Diamond in minimising radiation
damage particularly in cases there the crystal is elongated approximately along
the rotation axis direction and where there is not full contro
Hi All,
A major opportunity with Pilatus detectors is the chance to redistribute
the dose in reciprocal space i.e. measure a lot more data, with less dose /
frame, then decide in hindsight where you probably should have cut off the
data set.
It is certainly true that "strategies" such as 0.2 s/0.
Dear All,
So there has been quite a bit of advice on minimising radiation
damage, and on some of the effects of radiation damage, but unless I have
missed it no-one has come up with a clear cut case where radiation damage
actually resulted in the (complete ?) loss of a metal ion.
11 matches
Mail list logo
