Dear colleagues,
Thank you for your suggestions. I was able to do the refinement of the
sulfates and tartaric acid in phenix by changing the occupancies to 0.33 and
0.5,
It appears to me (from the log file and from graphics afterwards) that the
program automatically turns off the interaction wit
It is nice to see that another old SHELX feature has now found its way
into Phenix-refine:
'PART -N' = 'custom-nonbonded-symmetry-exclusion selection' ?!
PART -N is indeed rather useful for the refinement of (solvent) molecules
disordered about special positions, for example it allows hydrogens
Phenix can refine a tartaric acid on the twofold if you set the occupancy to
0.5 AND set the custom-nonbonded-symmetry-exclusion selection to the tartaric
acid. It's a new feature.
Nick
Sent from my iPhone
Nicholas K. Sauter
(510)847-1592 cell
(510)486-5713 desk
On Oct 16, 2010, at 1:25 AM, T
ption.
Cheers,
Robbie Joosten
> Date: Sat, 16 Oct 2010 10:25:47 +0200
> From: t...@shelx.uni-ac.gwdg.de
> Subject: Re: [ccp4bb] molecule on symmetry axis
> To: CCP4BB@JISCMAIL.AC.UK
>
> Hello Jackie Vitali,
>
> What happens if you model the tartaric acid as if it were not on
Hello Jackie Vitali,
What happens if you model the tartaric acid as if it were not on a symmetry axis
and then let phenix deal with the symmetry? I once had a water of which refmac
stubbornly lowered the occupancy to 0.5 even though i kept on bringing it back
to 1.0 until I realised that it was on
I try not to advertise SHELX too often on CCP4bb, but this is
just the sort of disorder problem that small molecule
crystallographers handle successfully and rather frequently
with SHELX. The use of 'free variables' for tying occupancies
together and restraining distances to be equal is something
Dear colleagues,
I have a tartaric acid on a two fold axis with its two halves related
by the two fold. How do I refine this in Phenix?
Also I have a SO4 on a 3 fold with S and one O on tthe 3 fold. The
other 3 oxygens are related by the 3-fold. How do I refine this in
phenix? I can put S and
