Re: [ccp4bb] Ramachandran plot difference between Coot and Morprobity (or Phenix)

2011-09-30 Thread Edward A. Berry
What does ProCheck say? Xiaopeng Hu wrote: Dear all, I just notified that there is a big difference between the Ramachandran plot analysis results produced by Coot and Morprobity (or Phenix). For the structure I am working now, Phenix(Morprobity) gives out Ramachandran outliers 0.2%,

Re: [ccp4bb] Ramachandran plot difference between Coot and Morprobity (or Phenix)

2011-09-30 Thread Frank von Delft
Oh god no don't ask Procheck , its Rama plot is a complete disaster zone - for one thing, it's * ancient*. Doesn't discriminate between amino avoid types. Grrr. To be avoided at all costs. Sent from tiny silly touch screen - Reply message - From: Edward A. Berry ber...@upstate.edu

[ccp4bb] Ramachandran Restraints in refmac

2011-09-30 Thread Yuri Pompeu
Hello everyone, I am refining a structure to 2.4A with 2-fold NCS and twinned. Maps look ok and Rfree is 0.27however as I start checking my validations I notice that after refinemnt my geomtry gets significantly worse. especially the rama plot. Initially I have 2 outliers and I end up with 32

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Nicholas M Glykos
Hi William, It is essentially BSD unix. So it should be fine, unless they continue to lobotomize everything and make it into an iPod on a stick. :-)) +1 Thankfully, it is possible to gcc-cross-compile for MacOSX (both i686 + ppc) from a GNU/Linux machine (the procedure for getting it to

Re: [ccp4bb] Ramachandran Restraints in refmac

2011-09-30 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello Yuri, the ramachandran restraints can be imposed on with coot. I am not aware if refmac5 does that directly, but using a reference model should fix it. As far as I understand you cannot directly put in the reference model but have to use a tool

Re: [ccp4bb] Ligand Protein Connection

2011-09-30 Thread Andrey Lebedev
Hi Sam Except for torsion angles, here is a good tutorial for you (the second one) http://www.ysbl.york.ac.uk/mxstat/JLigand/ Andrey On 29 Sep 2011, at 22:12, Sam Arnosti wrote: Hi every one I have a problem with docking my ligand into the electron density map and make the connections (

[ccp4bb] How to labe the stereo-view figs?

2011-09-30 Thread 商元
Dear members, I use stereo-view to show my structure, and label the residue name on the figs. But after labeling, the label and the residues are not in the same place from the stereo angle. Anyone know how to fix this? Regards, Yuan

Re: [ccp4bb] Ligand Protein Connection

2011-09-30 Thread Eleanor Dodson
On 09/29/2011 10:12 PM, Sam Arnosti wrote: Hi every one I have a problem with docking my ligand into the electron density map and make the connections ( bonds ) with the protein. It is a Lysine residue that makes a Schiff Base with a long chain aldehyde. I do not know how to make the bonds

Re: [ccp4bb] Ramachandran Restraints in refmac

2011-09-30 Thread Eleanor Dodson
On 09/30/2011 08:01 AM, Yuri Pompeu wrote: Hello everyone, I am refining a structure to 2.4A with 2-fold NCS and twinned. Maps look ok and Rfree is 0.27however as I start checking my validations I notice that after refinemnt my geomtry gets significantly worse. especially the rama plot.

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Adam Ralph
Dear All,     There is a free alternative to MS Office, OpenOffice from Oracle. It  can read and write MS Word files and save as PDF. There are some issues  with names of spreadsheet functions when moving from OO to MS Office.  If you use latex and beamer then there is no need to either ;-). I 

Re: [ccp4bb] How to labe the stereo-view figs?

2011-09-30 Thread Bruno KLAHOLZ
Dear Yuan, it depends which software you are using, usually it is not so convenient to add labels with good font sizes, colors etc. So the way I do it is to put the 2 pictures next to each other in powerpoint (at good resolution, e.g. A3 format), add labels on the one on the left in text mode,

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 The actual free alternative is called libreoffice, the successor of openoffice after it was taken over by Oracle - a company, in my personal opinion, is by orders of magnitudes less 'free' than microsoft. On 09/30/2011 11:42 AM, Adam Ralph wrote:

[ccp4bb] 3D Stereo on mac with 3D TV

2011-09-30 Thread Veli-Pekka Kestilä
Hello all, We have been looking for path to future for our aging CRT-Stereo solution and I found out that some people have successfully used Samsung 3D TV's for editing 3D Stereo movies on Macs. So my question is does anyone have experiences with such setup? One problem I can see is that

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Johan Turkenburg
Rather than crossover office we now use VirutalBox and have a Windows XP installation with Office for those of us who can't live without it. You can backup the virtual machine (which is simply a big file) for the virtual OS before you do an upgrade of your host OS (Ubuntu in my case) and copy that

Re: [ccp4bb] Ramachandran plot difference between Coot and Morprobity (or Phenix)

2011-09-30 Thread Mario Sanches
Hi Xiaopeng, If you are feeding both programs exactly the same file then you are not doing anything wrong. Notice that, if you calculate the Ramachandran plot on Molprobity and then you go on coot, do a round of manual refinement, and only then calculate the Ramachandran, then that can be the

Re: [ccp4bb] Ramachandran Restraints in refmac

2011-09-30 Thread George M. Sheldrick
Dear Yuri, Since the number of reflections depends inversely on the cube of the resolution, it is easy to show that a perfectly twinned 2.4A structure will have the same data to parameter ratio as an untwinned 3.0A structure. This determines how much you can refine and which restraints are

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Kevin Cowtan
On 09/29/2011 03:55 PM, Dima Klenchin wrote: I have a feeling that the lack of Windows software continues to be mostly due to the irrational animosity toward it rather than the platform-specific issues. After all, there seemed to be many developers who were happy to code for MacOS 7-9 but

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread David Schuller
Yes, Open Office has forked, and LibreOffice is now the choice in Fedora Linux. I have used OpenOffice and LibreOffice, and they have some trouble with recent .docx files generated in MS Word, specifically with embedded image files. On 09/30/11 06:06, Tim Gruene wrote: -BEGIN PGP SIGNED

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread David Schuller
On 09/28/11 20:26, Jacqueline Vitali wrote: ... --I am happy with any Linux. However, the system needs updates for security purposes (the University requires it). Do I have to remake the NVidia driver every time there is a kernel update or is there a way around it for this NVidia card?

[ccp4bb] Postdoc Position in Structural Biology of Microtubule Assembly

2011-09-30 Thread Marcel Knossow
Postdoc Position in Structural Biology of Microtubule Assembly The Knossow group at the Laboratoire d’Enzymologie et Biochimie Structurales in Gif-sur-Yvette (near Paris), France seeks to recruit a postdoctoral scientist in structural biology. The research focus is directed towards

[ccp4bb] Could you please place my open positions on your website?

2011-09-30 Thread Zhiwei Huang
Hi there, I am a full professor at Harbin Institute of Technology, China. Could you please place my open positions on your website? Below is the details. Thanks in advance. Zhiwei *Location:* Harbin, China *Department: *Harbin Institute of Technology BIO-X Center *Start Date:* Negotiable

Re: [ccp4bb] Ramachandran plot difference between Coot and Morprobity (or Phenix)

2011-09-30 Thread Nat Echols
2011/9/29 Xiaopeng Hu huxp...@mail.sysu.edu.cn I just notified that there is a big difference between the Ramachandran plot analysis results produced by Coot and Morprobity (or Phenix). For the structure I am working now, Phenix(Morprobity) gives out Ramachandran outliers 0.2%, favored 95.2%,

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Ed Pozharski
...resisted the temptation to express redundant/easily objectionable/useless opinion on the virtues of different OS environments for two days... can't hold any longer... the power of one ring is too strong... the only useful suggestion on automatic update of proprietary nvidia drivers has already

[ccp4bb] is codon optimization worth it?

2011-09-30 Thread Patrick Loll
Has anyone encountered a case in which a construct with the native sequence expressed poorly (or not at all?) in Rosetta(DE3), but the corresponding construct with a codon-optimized sequence expressed well? (The gene in question is from cerevesiae) Thanks, Pat

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Ed Pozharski
On Fri, 2011-09-30 at 10:49 -0400, Patrick Loll wrote: Has anyone encountered a case in which a construct with the native sequence expressed poorly (or not at all?) in Rosetta(DE3), but the corresponding construct with a codon-optimized sequence expressed well? (The gene in question is from

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Craig A. Bingman
Rosetta strains carry a plasmid that supplies several tRNAs that match codons that are rare in E. coli. This is quite different than being explicitly optimized to express mammalian proteins. We (the Center for Eukaryotic Structural Genomics, a PSI-1 and PSI-2 center) used strains with the

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Tim Keys
We codon optimised a poorly expressed gene from neisseria meningitides based on a codon usage table derived from the Welch (etal, 2009) paper below. The optimisation is specifically for overexpression in BL21 (DE3). The optimised gene increased protein expression by at least a factor of 10, and

[ccp4bb] Postdoctoral Fellow Positions in Baltimore, Maryland, USA

2011-09-30 Thread Pazgier, Marzena
INSTITUTE OF HUMAN VIROLOGY UNIVERSITY OF MARYLAND SCHOOL OF MEDICINE A postdoctoral positions are available immediately for a highly motivated candidates in the Institute of Human Virology http://www.ihv.org at the University Of Maryland School Of Medicine (UMSOM;

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread William Scott
opinion on the virtues of different OS environments for two days It might be of interest to look back on the original poster's question, because all she asked were a few questions about a specific computer (HP Z210 8 GB with a low end Quadro Nvidia 400 512 MB) running any Linux, and a

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Francis E Reyes
Bill Thanks for focusing the thread to the original poster: If you're going to go OSX I would wary away from the iMac. The all-in-one desktop solution in small form factor has its downfalls, particularly when the mechanical disk (undoubtedly) fails. I have an iMac from 2007 and the

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Dima Klenchin
In theory, if the rare codons are all covered by Rosetta's extra tRNAs, codon optimization should not make any difference. In practice it does because frequently it's not codon optimization per se but changing local mRNA structure. - Dima

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Segelke, Brent W.
To me, the key question would seem to be, if I can't win them all, how many more do I win if I go to the trouble? Brent From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Tim Keys Sent: Friday, September 30, 2011 8:29 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] is

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Segelke, Brent W.
Is there a general consensus that this is true? I’ve heard exactly the opposite, i.e., that codon optimization rarely gives you dramatically improved yields of soluble protein. Are there any published studies on this topic? This seems like something that might come out of one of the SG centers.

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Anastassis Perrakis
Well, codon optimization is not really trouble, it's money. The money are worth it usually anyway, since the optimized genes are easy to clone if you make many constructs out of one gene, as you better do anyway ... Compared with downstream expenses, optimized genes are these days almost always

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Torres-Larios Alfredo
 We recently published something really old-related about it: http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0021035 My two cents. Best, Alfredo. Alfredo Torres-Larios, PhD Assistant Professor Instituto de Fisiologia Celular, UNAM Mexico

Re: [ccp4bb] is codon optimization worth it?

2011-09-30 Thread Luca Jovine
Have a look at this paper: http://www.ncbi.nlm.nih.gov/pubmed?term=18289875 the bottom line appears to be that, in most cases, co-transforming with plasmids expressing rare tRNAs is just as good as codon optimizing the gene for your protein of interest. In addition to the financial

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Adrian Goldman
I would disagree about the disk issue. That's not the failure mode we have seen in the iMacs. Fwiw. Anyway, if it were to fail you could just attach an external disk and continue merrily along - macs will boot from external FireWire (and I assume thunderbolt?) disks. We are putting money

[ccp4bb] Postdoctoral position – University of British Columbia, Canada

2011-09-30 Thread Katherine S. Ryan
Postdoctoral position – University of British Columbia, Canada We are seeking a self-motivated postdoctoral researcher with experience in protein crystallography to investigate the structural biology of natural product biosynthetic enzymes. The successful candidate will optimize expression and

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Francis E Reyes
On Sep 30, 2011, at 12:07 PM, Adrian Goldman wrote: I would disagree about the disk issue. That's not the failure mode we have seen in the iMacs. Fwiw. Anyway, if it were to fail you could just attach an external disk and continue merrily along - macs will boot from external FireWire (and

[ccp4bb] Phenix version 1.7.2 released

2011-09-30 Thread Paul Adams
The Phenix developers are pleased to announce that version 1.7.2 of Phenix is now available. Binary installers for Linux, and Mac OSX platforms are available at the download site: http://phenix-online.org/download/ Some of the new features in this version are: Graphical interface:

[ccp4bb] detect dsDNA

2011-09-30 Thread zq deng
Hi all, . recently,I got a crystal of protein-DNA crystal.i used silver stainto prove that it is a protein crystal.Does anyone have method to detect if there is DNA in the crystal. any suggestion will be appreciated. Regards, deng

Re: [ccp4bb] detect dsDNA

2011-09-30 Thread Dunten, Pete W.
Try the program DIBER to evaluate the likelihood your crystal contained ordered nucleic acid in addition to protein. See Acta Cryst. (2010). D66, 643-653 “DIBER: protein, DNA, or both?” by G. Chojnowski M. Bochtler. Good luck, Pete From: CCP4 bulletin