Hello,
Does anyone know of a reference discussing the effect of resolution on
the number of hydrogen bonds in a structure? I think the number is less
precise and accurate at lower resolution but is there an estimate of error?
If we define packing density as the ratio of van der waals volume of
> Anyway, with the improvements in software we may have reached a stage
> where the limitation of the search model is not whether or not you can
> find a MR solution, but whether or not that solution is going to help
> you determine the structure. What you can and can't get away with
> depends on t
Thanks to Petrus Zwart, Navraj Pannu, Marc Schiltz and Kevin Cowtan I've
got a clearer idea as to what's going on (at least until I manage to
confuse myself again).
>1. How does one determine the amplitude and phase to use from a given
>likelihood surface? Some of the papers I've read refer to us
You have to sort the mosflm files together. i.e in
ccp4i>datareduction>sort/modify/combine you add both mtz files (with help of
[add file] button. then you scale them in two runs in scala (run 1 1 to 36 run 2
38 to 180, in case that's not obvious).
ccp4 uses (unfortunately) 'merging' in several
> I am currently working on processing a data set with mosflm and scala
and
> I'm running into a bit of difficulty. When running MOSFLM the program
crashes at image 37, but if I integrate from 1-36 and 38-180 then
everything
> is fine. I attempted to merge them with CAD 'before' scaling but not
muc
Dear all,
I am currently working on processing a data set with mosflm and scala and
I'm running into a bit of difficulty. When running MOSFLM the program
crashes at image 37, but if I integrate from 1-36 and 38-180 then everything
is fine. I attempted to merge them with CAD 'before' scaling but n
Molecular Dimensions is looking for a sales oriented individual to care for
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If you can demonstrate instruments and provide training and after sales
support then this could be the job for you.
Of course an understanding of protein chemistry and the crystallis
Well - you kind of need to be selective I find.
Here is a totally unautomated procedure!
I run DISTANG (DIST INTER RADI CA 3) or NCONT to find all the sym ops
which give contacts between molecules,
then use PDBSET to generate those sym ops I like
pdbset xyzin 1.pdb xyzout Si.pdb
symgen 2-x,y-
CNS has a script for this:
neighbours.inp
Chris
On Thu, 8 Mar 2007, Manfred S. Weiss wrote:
>>>Hi all,
>>>
>>>before I start with some scripting myself, does anybody have a
>>>utility, which takes a PDB and the cell and space group information
>>>and then writes out the original PDB together wi
On Thursday 08 March 2007 16:33, Manfred S. Weiss wrote:
> before I start with some scripting myself, does anybody have a
> utility, which takes a PDB and the cell and space group information
> and then writes out the original PDB together with all molecules
> contacting the first one in the crysta
Hi all,
before I start with some scripting myself, does anybody have a
utility, which takes a PDB and the cell and space group information
and then writes out the original PDB together with all molecules
contacting the first one in the crystal?
Thanks,
Manfred.
*
OK, here's my first attempt at an automatic file converter. It's not
complete, but I think it should do the majority of files. What it does:
1. Reads a non-anomalous CNS file, either with or without labels in the
main data block. There must be a complete set of 'DECL' lines at the
beginning of
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