Re: [ccp4bb] How to summarize the data statistics (particularly looking for the average Fo_sigma/Fo for each resolution shell)

2010-07-14 Thread Tim Gruene
On Thu, Jul 15, 2010 at 01:02:30AM -0400, Hailiang Zhang wrote: > Hi all: > > Does CCP4 or Phenix provide any utilities which can summarize the data > statistics (particularly looking for the average Fo_sigma/Fo for each > resolution shell)? Truncate seems to be able to do that but didn't get the

[ccp4bb] How to summarize the data statistics (particularly looking for the average Fo_sigma/Fo for each resolution shell)

2010-07-14 Thread Hailiang Zhang
Hi all: Does CCP4 or Phenix provide any utilities which can summarize the data statistics (particularly looking for the average Fo_sigma/Fo for each resolution shell)? Truncate seems to be able to do that but didn't get the desired answer. Any short script will be greatly appreciated! Best Regard

Re: [ccp4bb] Perfect crystals but Low resolution

2010-07-14 Thread Mary Ho
Welcome to crystallography and the PhD. Expect a lot of failure before your degree. I know its frustrating but all of the challenges you encounter will teach you and increase your skills. I had crystals my first year, moderate resolution around 3 A and it took until end of my 4th year to phase a

Re: [ccp4bb] metal-chelating affinity chromatography and FosCholine detergents

2010-07-14 Thread Ho Leung Ng
Hi Pascal, I suspect the protein is aggregating in the presence of FosCholine. In addition to the suggestions made by others, you can also try changing the salt concentration or including additives like glycerol in your FosCholine buffer. This can make an enormous difference in the stability

[ccp4bb] Positions Available in Electron Crystallography of Membrane Proteins

2010-07-14 Thread Iban Ubarretxena
Positions Available: Electron Crystallography of Membrane Proteins A number of different positions are available with the Transcontinental Electron Microscopy Initiative for Membrane Protein Structure (TEMIMPS;http://temimps.nysbc.org). TEMIMPS is a new center funded by the NIH Protein Stru

[ccp4bb] Positions Available in Electron Crystallography of Membrane Proteins

2010-07-14 Thread Iban Ubarretxena
Positions Available: Electron Crystallography of Membrane Proteins A number of different positions are available with the Transcontinental Electron Microscopy Initiative for Membrane Protein Structure (TEMIMPS;http://temimps.nysbc.org). TEMIMPS is a new center funded by the NIH Protein Stru

Re: [ccp4bb] differences Rfactor calculations

2010-07-14 Thread Ariel Talavera
Thanks a lot for all the quick replays to my post. It seems to be a controversial topic. Bellow are to replays which more or less summarize the answers to my post. Cheers, Ariel On Wed, 2010-07-14 at 07:44 -0500, Eleanor Dodson wrote: > Everything said is true, but one of the most important fac

Re: [ccp4bb] covalent bond

2010-07-14 Thread Garib Murshudov
Better link with nice tutorial from Andrey is: www.ysbl.york.ac.uk/mxstat/ In the JLigand section there are some tutorials from Andrey to demonstrate how covalent links can be generated and used. Garib On 14 Jul 2010, at 14:35, Paul Emsley wrote: On 14/07/10 12:56, Vandana Kukshal wrote:

Re: [ccp4bb] covalent bond

2010-07-14 Thread Paul Emsley
On 14/07/10 12:56, Vandana Kukshal wrote: how to make covalent bond between ligand and protein residue by using CCp4 package JLigand http://www.ysbl.york.ac.uk/~pyoung/JLigand/JLigand.html p.s. Don't "Reply" if you are not following the same thread - doing so causes confusion to threaded ma

[ccp4bb] covalent bond

2010-07-14 Thread Vandana Kukshal
how to make covalent bond between ligand and protein residue by using CCp4 package

Re: [ccp4bb] differences Rfactor calculations

2010-07-14 Thread Eleanor Dodson
Everything said is true, but one of the most important factors in calculating structure factors and hence Rvalues is the scaling and solvent model. All of these are pretty inadequate - probably all protein "crystals" have large volumes of multiply ordered atoms - water networks, alternate confo

Re: [ccp4bb] imosflm on MAC OSX

2010-07-14 Thread Martin M. Ripoll
Hi Harry, Your remark was the solution to our "wish" problem. We have change the line: setenv MOSFLM_WISH ${CCP4I_TCLTK}/wish to setenv MOSFLM_WISH /usr/bin/wish8.4 and now imosflm runs as expected. Thank you very much for your help! Martin Dr. Martin

Re: [ccp4bb] imosflm on MAC OSX

2010-07-14 Thread harry powell
Hi As Tim says, the Wish you seem to have set to $MOSFLM_WISH can't be run on OSX 10.6.4 - further to what he suggests, it's always worthwhile trying in case of problems (at the command line) - which $MOSFLM_WISH (in your case I guess it's set to "/usr/local/ccp4-6.1.13/bin/wish")

Re: [ccp4bb] imosflm on MAC OSX

2010-07-14 Thread Martin M. Ripoll
Dear Tim, Thank you very much for your help. In fact, the answer to: file /usr/local/ccp4-6.1.13/bin/wish is not a link. It answers just the following: /usr/local/ccp4-6.1.13/bin/wish: data So I am posting it also to the board... Martin Dr. Martin Mart

Re: [ccp4bb] conversion of cyroEM reconstruction from MRC to CCP4 format

2010-07-14 Thread Martyn Winn
Which is why I said "make available" rather than "post it" or "email me" :) And he has done just that will go have a look m On Tue, 2010-07-13 at 18:42 -0700, James Holton wrote: > > The original poster just told me that the map file is 2.6 GB. Please > don't encourage him to attach

Re: [ccp4bb] imosflm on MAC OSX

2010-07-14 Thread Tim Gruene
Dear Martin, the error message 'cannot execute binary file' probably means that this is a binary for a different platform (maybe PC, or a 64bit binary while your OS is 32bit). check out the result of file /usr/local/ccp4-6.1.13/bin/wish and if that 'wish' is a link, follow it until you get to t

[ccp4bb] imosflm on MAC OSX

2010-07-14 Thread Martin M. Ripoll
Hi, this is to report that imosflm on MAC OSX 10.6.4 fails with the following errors: testing MOSFLM_WISH (/usr/local/ccp4-6.1.13/bin/wish) /usr/local/ccp4-6.1.13/share/ccp4i/imosflm/src/imosflm: line 135: /usr/local/ccp4-6.1.13/bin/wish: cannot execute binary file /usr/local/ccp4-6.1.13/shar

Re: [ccp4bb] differences Rfactor calculations

2010-07-14 Thread Dirk Kostrewa
... yes, and this is the reason why sfcheck should be replaced by a more modern program at the Protein Data Bank! Best regards, Dirk. Am 13.07.10 22:15, schrieb Ethan Merritt: Should be in an FAQ somewhere: Q: Why does sfcheck not reproduce my original R factors? A: Because instead of using