Ethan A Merritt wrote:
On Wednesday 08 August 2007 20:47, Ralf W. Grosse-Kunstleve wrote:
Implementations to generate intuitive, maximally backward compatible
numbers can be found here:
http://cci.lbl.gov/hybrid_36/
From that URL:
ATOM 8 SD MET L 48.231 -64.383 -9.257 1.0
On Wednesday 08 August 2007 20:47, Ralf W. Grosse-Kunstleve wrote:
>
> The solution to this problem is to simply treat the serial numbers and
> residue numbers as strings. X-PLOR/CNS has been doing this forever,
> maybe other programs, too.
> Implementations to generate intuitive, maximally backwa
Hi George,
> It seems to me that column 21 of an ATOM or HETATM instruction
> is always blank, and column 22 is the chain ID. So if we put a
> two-character chain ID right justified in columns 21 and 22, for the
> vast majority of structures there would be no change, and it would
> be relatively e
I'm working on a system where I need to use more than the default limit
of 70 TLS groups. A quick scan of the refmac5 code indicates that the
variable I need to change before recompiling is in tls.fh and called
MAXTLSGRP.
Before I go through the recompile and test, only to find there's another
Thank you to all who responded. I find it amazing how generously helpful
the crystallography community is.
Lots of good ideas.
Yvonne
_
-Original Message-
Sent: Tuesday, August 07, 2007 12:17 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb]
Indeed, the library file was not being read due to the long names.
Thanks all who responded.
Craig
Craig McElroy, Ph.D.
Department of Molecular and Cellular Biochemistry
Ohio State University
483 Hamilton Hall
1645 Neil Ave.
Columbus, OH 43210
(614) 688-8630
Kumar, Abhinav wrote:
Could the l
Could the length of the path in the file names be an issue?
Your dir names are very long.
You also have this message in the log file:
==> WARNING: HKLIN has not been defined
Maybe using file names without path may help when you have all the files in the
working directory.
Thanks
Abhinav
Sta
Dear Craig,
It seems Refmac is not reading the user supplied dictionary. I expected a line
near Makecif parameters like this.
"User supplied dictionary entries: /home/pathak/junk.cif"
regards
Manish
Craig McElroy <[EMAIL PROTECTED]> wrote: Hi all,
I am trying to refine a structure with a
Just a quick clarification... I'm already using "make check none" in the
script file, and the PEG400 pdb from which I made the library file is
from the HICCUP server and was called 1PE.
Thanks
Craig
Craig McElroy, Ph.D.
Department of Molecular and Cellular Biochemistry
Ohio State University
483
Trying using "Make check none" in the script file.
Thanks
Abhinav
Stanford Synchrotron Radiation Laboratory
Joint Center for Structural Genomics
Mail Stop 99
Phone: (650) 926-2992
Fax: (650) 926-3292
-Original Message-
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Beha
Hi all,
I am trying to refine a structure with a PEG400 molecule using
refmac 5.3. I have created the necessary library file and read it into
the refinement, but for some reason refmac still quites and complains
that it has come across a new ligand. I am obviously doing something
stupid, bu
Can you combine the PHIC and FOM from each of your solutions, then do
the Phase comparison in Clipper utilities checking for alternate
origins? That gives a good indication of what is going on.
Do you have more than one molecule in the asymm unit? You can finish up
with A_phaser matching one
Hi Yvonne,
Were you able to check the polydispersity of your highly soluble protein
sample by DLS? Non-monodispersity could result in reduced propensity for
crystallization.
Another thing you could then try is something like the "Optimum Solubility
Screen" which basically involves buffer
Hi Simon
You didn't say whether you have just 1 mol/a.u. or more than one. In
the latter case you can get the effect you observe because as well as
considering possible origin shifts you also have to consider the
possibility that say the A and B molecules have been switched, i.e. like
the origin
Dear ccp4bb,
In searching for a mr solution I ran both phaser and molrep, with both
programs finding nice solutions in P21212 (cell 81.083 104.435 109.732
90.00 90.00 90.00, resolution 2.65A). For various reasons I refined
the phaser and molrep solutions separately, and both behaved in exactl
Dear Shivesh
I would also go along with Marks suggestions, but also include a second
round of screening in which you seed all of the new screening
experiments with you "needle" seed stock.
Best wishes
Jens-Christian
From: CCP4 bulletin board [mailto
Xue-Yuan Pei wrote:
Dear ALL:
I am runging AMORE and get an error message:
AMORE: NSOL set too small
When I checked the document, I could not find the keyword to reset NSOL.
Any one can give a suggestion?
Regards,
xue
This is a program parameter - it means you are working with more tha
Dear ALL:
I am runging AMORE and get an error message:
AMORE: NSOL set too small
When I checked the document, I could not find the keyword to reset NSOL.
Any one can give a suggestion?
Regards,
xue
Maybe some post is rejected because (incorrectly) marked as spam, it happens the
same to me with yahoo..
Michele
Thomas Stout wrote:
Has anyone else noticed that they're only getting some of the postings
on the CCP4 mailing list?
There might be many reasons..
Do you have a spacegroup with alternate indexing? If so the two crystals
may not be using the same convention.
See $CHTML/reindexing.html for more details.
Or is one data set a high resolution pass and one a low resolution pass?
Sometimes then there are saturated
Well - I seem to get many things twice! Prob. my fault - and it fills
up my "Deleted" box..
Eleanor
Thomas Stout wrote:
Has anyone else noticed that they're only getting some of the postings
on the CCP4 mailing list?
Lately I've been noticing that I often see responses to queries, but
n
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