[ccp4bb] Post Doctoral Positions in Membrane Protein Structure and Function at the National Institutes of Health (NIH)

2012-09-14 Thread Anirbn Banerjee
Dear all, Will you please bring this ad to the notice of whoever may be interested ? Thanks very much. Best regards, Anirban Post Doctoral Positions in Membrane Protein Structure and Function at the National Institutes of Health (NIH) The research group of Dr. Anirban Banerjee at the N

[ccp4bb] How pathogens detox: new PDBe Quips tutorial

2012-09-14 Thread Gary Battle
Dear all, Discover how pathogens detox by interactively exploring the bacterial antibiotic efflux system protein TolC in PDBe's latest Quips tutorial. http://pdbe.org/quips?story=TolC In order to expel toxic chemicals from the cell, Gram negative bacteria must export them across both the in

[ccp4bb] 5th edition of the Master and PhD in Crystallography and Crystallization

2012-09-14 Thread Jose A. Gavira
Dear ccp4BBs, I would like to inform you that the 5th edition of the Master and PhD in Crystallography and Crystallization is now open. The MCC offers an unique opportunity for the training of young researchers that is normally absent or under-represented at graduate level despite its imp

Re: [ccp4bb] Series termination effect calculation.

2012-09-14 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Niu, as far as I can tell, all your parameters are correct and the scattering term for f(s) you use is also correct. f(s) furthermore matches very closely those tabulated in the Intl. Tables C Tab. 6.1.1.1. My reproduction of the mentioned formu

Re: [ccp4bb] Series termination effect calculation.

2012-09-14 Thread Ian Tickle
On 14 September 2012 13:05, Tim Gruene wrote: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > Dear Niu, > > as far as I can tell, all your parameters are correct and the > scattering term for f(s) you use is also correct. f(s) furthermore > matches very closely those tabulated in the Intl. T

Re: [ccp4bb] Off-topic: Best Scripting Language

2012-09-14 Thread Peter Keller
On Thu, 2012-09-13 at 13:21 -0500, Jacob Keller wrote: > Java anyone?! Your subject line asks about scripting languages. I would think that even the most inveterate Java advocate would hesitate before recommending Java for the kind of informal scripting that you were asking about :-) > I've ac

[ccp4bb] off topic: protein peptide binding

2012-09-14 Thread anita p
Hi All, I wanted some advice regarding mapping out Protein-peptide interaction. The peptide is a 12 mer and the protein is 15kDa. Invivo studies suggest that the peptide is binds the protein and helps in transport. Hence I feel it would perhaps transient binding. I know that I should do ITC or BIAc

[ccp4bb] number of reflections in XDSCONV output file

2012-09-14 Thread Inge Van Molle
Dear all, I have a question regarding the number of reflections in the output file of XDSCONV, given a number of reflections in the input file. I have noticed that the number of reflections in the output file is only ~50% of the once accepted from the input file (ie the unique reflections)(inpu

Re: [ccp4bb] Series termination effect calculation.

2012-09-14 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello Ian, your article describes f(s) as sum of four Gaussians, which is not the same f(s) from Cromer's and Mann's paper and the one used both by Niu and me. Here, f(s) contains a constant, as I pointed out to in my response, which makes the integra

Re: [ccp4bb] Off-topic: Best Scripting Language

2012-09-14 Thread Edwin Pozharski
On 09/14/2012 12:30 AM, Eric Bennett wrote: Actually it's a bit of a hindrance. In Perl I can call the int function on anything and get a sensible answer. In python if you call int on a string that contains a floating point number the default behavior is that it will crash: The sensible ans

Re: [ccp4bb] number of reflections in XDSCONV output file

2012-09-14 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Inge, the log file shows the number of reflection RECORDS - I suppose the difference is due to mtz-format storing (hkl) , F and DANO, i.e. mtz does not have an extra entry for (-h -k -l), because it is stored in the same record as (hkl). Tim. O

Re: [ccp4bb] Series termination effect calculation.

2012-09-14 Thread Ian Tickle
On 14 September 2012 15:15, Tim Gruene wrote: > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > Hello Ian, > > your article describes f(s) as sum of four Gaussians, which is not the > same f(s) from Cromer's and Mann's paper and the one used both by Niu > and me. Here, f(s) contains a constant

Re: [ccp4bb] off topic: protein peptide binding

2012-09-14 Thread Edwin Pozharski
This may be tricky if binding is too weak, but could you use some ultrafiltration with, say, 5kDa filters? The idea is that peptide will not go through if it is associated with protein. Another option is size exclusion, although that is not always straightforward as weakly bound ligands may c

[ccp4bb] CCP4 Updates

2012-09-14 Thread eugene . krissinel
Dear All, A quick info about CCP4 updates this week: 1. SCALA: fixed bug in Windows distribution, which caused printing NaN's and zeros through all Scala output 2. ViewHKL: added a confidence measure for space group, removed bug causing changing reflection image size with changing zone level,

[ccp4bb] Areaimol under CCP46.3.0 under Windows 7 crashes

2012-09-14 Thread Laurie Betts
Dear ccp4, WE installed ccp4 6.3.0 GUI under Windows 7, and tried to run AREAIMOL on a single coordinate file with protein and some nucleic acid. It crashes with a "child killed segmentation violation" error, however the exact same input coordinate file runs fine on ccp4 6.3.0 under MacOSX. So i

Re: [ccp4bb] Areaimol under CCP46.3.0 under Windows 7 crashes

2012-09-14 Thread David Waterman
Dear Laurie, A similar issue was found recently with the 64 bit Linux binary of areaimol. After fixing that, we prepared a new binary for Windows in case the same problem turned up. It looks probable that is indeed the case. Could you please replace areaimol.exe on your system with the one from th

Re: [ccp4bb] off topic: protein peptide binding

2012-09-14 Thread Jacob Keller
For the gel, it might be really hard to see the peptide as small things tend to blur terribly--better to look for shifts in the protein band. If I were you, I would do serial dilutions of the peptide at some constant, very visible protein concentration. Also you have to be sure that the protein/pep

[ccp4bb] electrostatic potential and charged residues

2012-09-14 Thread Qiang Chen
Hi all, I'm working on a protein structure which showed a special electrostatic potential on its surface: positive on one end and negative on the other end. I wonder to what extent I can say this pattern is determined by the charged residues? If the residues are conserved, could I make a conclusio

Re: [ccp4bb] electrostatic potential and charged residues

2012-09-14 Thread Joel Sussman
14-Sep-2012 21:50 Rehovot Dear Qiang A good example of just such a case is acetylcholinesterase, where homologous proteins have very similar electrostatic motifs, with an very large electric dipole, ~1,700. see three representative papers on this, 1. Ripoll, D. R., Faerman, C. H., Axelsen, P. H.

Re: [ccp4bb] electrostatic potential and charged residues

2012-09-14 Thread James Stroud
You could do homology modeling of several homologs using http://protein.cribi.unipd.it/Homer/ . Then calculate the electrostatics of the homologs. Better though would be actual structures. How much identity do the homologues have? If they are so close that homology modeling works, then you may

[ccp4bb] Post-doctoral Position in Chicago area

2012-09-14 Thread David Mueller
*Postdoctoral Research Associate in Structural and Molecular Biology in Metropolitan Chicago – The Chicago Medical School, Rosalind Franklin University.** * This is an NIH funded position for postdoctoral fellow for structural studies on the mitochondrial ATP synthase. This project is divided into