--
Emmanuel Prata
CCEN-DBM / UFPB
+55-83-32167636
Hi,
I you need to use altLocs to model alternative locations. A good example
is this PDB file (of course there are many more in PDB):
http://www.rcsb.org/pdb/files/1EJG.pdb
see residues #22, 25 etc. Once you have prepared a similar PDB file,
phenix.refine will take of the rest automatically.
Hi James,
On Sun, 25 Apr 2010 15:41:32 -0700, James Stroud wrote:
> cctbx is cool in principle, but I would be very happy to know how to
> use it with a pre-existing python like most other packages are capable
> of. I'm starting to lose patience reverse-engineering the install
> scripts to
Thank you.
Best regards,
Randy Byrne
Malvern Instruments Inc.
117 Flanders Road
Westborough, MA 01581-1042
Tel: 508-768-6415
Fax: 508-768-6403
Help Desk: support...@malvern.com
http://www.malvern.com Malvern’s web site
http://www.malvern.com/malvernmovie
Hi All,
I have a structure where electron density shows that the complex
crystallized is not in a unique conformation in the crystal lattice.
It seems the electron density is an average of two possible
orientations of the same complex.
Since, the protein is bound to its substrate as a dim
cctbx is cool in principle, but I would be very happy to know how to
use it with a pre-existing python like most other packages are capable
of. I'm starting to lose patience reverse-engineering the install
scripts to figure out how to do it. I can't seem to find instructions
on the web page
Thank you for enlightening me and sorry for my ignorance,
Peter.
On Sun, Apr 25, 2010 at 5:33 PM, Frank von Delft <
frank.vonde...@sgc.ox.ac.uk> wrote:
> Hi, I sense a misunderstanding:
>
> Cell parameters are not relevant when scaling together datasets: what
> matters are intensities and (dep
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Hi, I sense a misunderstanding:
Cell parameters are not relevant when scaling together datasets: what
matters are intensities and (depending on algorithm) directional cosines
and the like.
Cell parameters are relevant, along with the other experimental
parameters, for knowing where to pick
Dear Fred and Phil,
However there is no refinement of these parameters in XSCALE so if you need
to scale together several crystals (e.g. very small crystals that show
severe radiation damage after a few degrees) you end up with a sub-optimal
combined dataset after XSCALE. I thought SCALA can take
Hi,
ARP/wARP as of version 7.1 generates instructions for Refmac to carry
out twin refinement during protein model building. Refmac version 5.5.16
or higher is required.
ARP/wARP is not yet making active use of NCS for tracing protein chains.
This development is almost accomplished and will
Hi Phil,
Indeed it does, both during integration (INTEGRATE, only if you "ask for it"
with the proper keyword) and in the post-refinement step (CORRECT). Normally
this should be quite sufficient. I haven't seen a single case where this was
not sufficient.
Fred.
> Message du 25/04/10 09:55
> De
Just to point out that Scala does not refine cell parameters: I believe XDS does
Phil
On 24 Apr 2010, at 18:57, Peter Grey wrote:
> Hi Ingo,
>
> Scala might be beneficial after xds when several datasets need to be scaled
> together. Scala will refine cell parameters to fit best all the datasets
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