Dear Francis,
You need to put the atoms starting with CG into PART -1 to prevent them
clashing, and reset the occupancies to 10.5 (i.e. fixed at 0.5). There
must be another disorder component pointing somewhere else (also with
half occupancy).
SHELXPRO has been made obsolete by Anna Luebben'
Hi all
I'm trying to refine a structure with a tyrosine sitting on a special position
, or maybe it's some disorder.. or Suggestions?
https://i.imgsafe.org/7cfbf83a38.jpg
Using just FLAT, CHIV,DFIX, and DANG from shelxpro doesn't work.
Thanks,
Francis
: [ccp4bb] SHELXL refinement
To: CCP4BB@JISCMAIL.AC.UK
> I haven't had the good fortune of using SHELXL in a few years, but I
> seem to
> recall that you need to make sure that you don't have an END statement
> preceding your newly added waters. Check this after each cycle
I haven't had the good fortune of using SHELXL in a few years, but I seem to
recall that you need to make sure that you don't have an END statement
preceding your newly added waters. Check this after each cycle of SHELXWAT.
best wishes
kmj
On Fri, Feb 12, 2010 at 1:45 PM, Ajit Datta wrote:
> H
Hi Ajit-
Sounds like maybe you haven't defined the refinement to include your waters
explicitly. Did you edit the parameter list near the top of the .ins file
(like ISOR, CONN, BLOC commands) to include your newly added waters?
HTH-
Brad
On Fri, Feb 12, 2010 at 4:45 PM, Ajit Datta wrote:
> Hell
Hello everyone,
I have one more non-CCP4 related question again. I have been trying to
refine a structure using SHELXL at ~1.0A. I added waters using SHELXWAT,
however, it seems that the water molecules are not getting refined in the
subsequent cycles. (B factor is at 50.00 for all of them).
Refining a common occupancy (using one free variable) for a loop that is
in poor density is well worth trying. The loop may well have multiple
conformations and this may make it easier to find a second conformation in
the difference map. I also recommend refining the occupancies of any
selenium
I am looking for some advice.
(1) In shelex what should I mention to refine occupancy.
I have two molecule in asym unit.
In A molecule residues 89-92 is present, but in B these residues are
missing.
So I believe in B these residues should not be with zero occupancy, although
I donot find any pr
