Re: [ccp4bb] perfect twin

2013-01-22 Thread Herman . Schreuder
Hi Lisa, The problem you have can be very tricky. Here my comments: -What do you mean by I can not solve the structure by molecular replacement?. Moleculare replacement programs usually produce some solution, even if it is wrong. Do the R-factors stay around 50%, is the electron density very

Re: [ccp4bb] perfect twin

2013-01-22 Thread Randy Read
Just to follow up on what has already been said: The twinning tests in truncate, phenix.xtriage and (since recently) in Phaser should give you a good idea whether the data might be twinned. If you have merged the data with too high symmetry, there won't be a potential twin operator (because

[ccp4bb] protein solubility predictions

2013-01-22 Thread Careina Edgooms
Dear ccp4 Apologies for the off topic question. I was wondering whether anyone could suggest a good tool or methodology to use to predict protein solubility and ability to fold from the sequence? I am working with a large protein of multiple domains. I would like to work with as close to the

Re: [ccp4bb] EF motif

2013-01-22 Thread K Singh
Thanks Berta but Thats exactly what I am asking that what E and F refers to in naming the respective helices... why it was not any other set of alphabets? With best regards, Kris On Tue, Jan 22, 2013 at 6:43 PM, Berta Martins berta.mart...@biologie.hu-berlin.de wrote: Dear Kris, E and F

Re: [ccp4bb] EF motif

2013-01-22 Thread Pavšič , Miha
Dear Kris, Letters A, B, C, D, E, F, ... refer to the helices in parvalbumin where the motif was first described. See http://www.ncbi.nlm.nih.gov/pubmed/4700463 Best, Miha On 22. 1. 2013, at 14:09, K Singh ksc...@gmail.com wrote: Dear All, While going through Ca2+ binding site, I came

[ccp4bb] Superposing nucleic acids

2013-01-22 Thread Alan Cheung
Dear all - is there a convention for superposing nucleic acids duplexes of unrelated sequence? i.e. which atoms should be superposed : C4' of the sugar, P of the backbone, O3'/O5' of the backbone, or some combination thereof? Alan -- Alan Cheung Gene Center Ludwig-Maximilians-University

Re: [ccp4bb] Superposing nucleic acids

2013-01-22 Thread Ho,Shing
Dear Alan, This depends very much on whether the structures are similar in the helical conformations or not, and on what question you are trying to address. If these are nearly identical structures, it really does not matter much what atoms you use for superposition, as long as they lie along

Re: [ccp4bb] Superposing nucleic acids

2013-01-22 Thread Barry Finzel
Minimally, I believe you want to use P and C1'. (This has been done by others, including Pabo and Pabo Nekludova, J.Mol. Biol., 301:597-694 (2000). I actually prefer to use all backbone atoms: P O5' C5' C4' O3' C3' C2' C1' O1' Barry Finzel Medicinal Chemistry Department 2-160C

[ccp4bb] Off-topic: ITC - what to buy?

2013-01-22 Thread Wulf Blankenfeldt
Dear all: we are looking into buying an isothermal titration calorimeter, but are only aware of two manufacturers: TA Instruments and MicroCal (GE Healthcare). Are there any more? Do you have any recommendations (brand, model etc.) for us? Thanks in advance, Wulf -- Prof. Dr. Wulf

Re: [ccp4bb] Superposing nucleic acids

2013-01-22 Thread Phoebe A. Rice
As already pointed out, it depends on what you're trying to show / figure out. But my generic advice would be to go with just C1' because the backbone can vary quite a bit even in more-or-less-B-form DNA. If you feel like getting a little fancier, add the atom on the other end of the

[ccp4bb] Mac mini advice

2013-01-22 Thread Cara Vaughan
Dear CCP4BB I'm thinking about buying a Mac Mini and was looking for advice from people who have used these for crystallography. We don't need the computer to do serious number-crunching as we have back-end servers that can do this for us, so it is primarily for running coot for model

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Bosch, Juergen
Current Mac minis outperform my 2009 models with which I am still happy. So dual core I guess would be sufficient no need for upgrade on graphics card. Jürgen .. Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry Molecular Biology Johns

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Nat Echols
On Tue, Jan 22, 2013 at 9:59 AM, Cara Vaughan c.vaug...@mail.cryst.bbk.ac.uk wrote: I've seen from the archive that some people do use the Mac Mini for crystallography and I've got two questions: 1. Do I need the Quad core or is a Dual core processor enough? You can survive with the dual, but

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Bryan Lepore
On Jan 22, 2013, at 13:08, Nat Echols nathaniel.ech...@gmail.com wrote: On Tue, Jan 22, 2013 at 9:59 . I would definitely recommend maxing out the memory, but don't buy it from Apple - we were able to get 16GB from CDW for less than $100. I think it is just that Apple only offers the

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Antony Oliver
Hi Cara, Any reason for the Mac Mini over the iMac? - presumably as you've got a suitable monitor / keyboard already? We're pretty much exclusively iMac of late (ditched the towers) and finding them absolutely fine for both fairly intensive jobs (refinement) and visualisation/building (Coot

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Bosch, Juergen
Any reason for the Mac Mini over the iMac A zalman monitor ir can you hook up a second monitor in stereo mode to your iMac ? Jürgen .. Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry Molecular Biology Johns Hopkins Malaria Research

[ccp4bb] Workshop announcement: From Computational Biophysics to Systems Biology (CBSB13)

2013-01-22 Thread Franklin A. Hays
Dear colleague, We invite you to participate in the upcoming workshop on biological physics and systems biology entitled From Computational Biophysics to Systems Biology 2013 (CBSB13) which will take place at the University of Oklahoma Conference Center in Norman, OK (USA) May 19 through May

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Bryan Lepore
On Tue, Jan 22, 2013 at 1:40 PM, Phil Jeffrey pjeff...@princeton.eduwrote: I don't think that anybody has shown a significant performance difference on Apple memory vs a reasonable 3rd party supplier. Apple may potentially have better quality controls but places like Crucial essentially have

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Dmitry Rodionov
AFAIK there is no problem mixing and matching different timing RAM: system will run at the speed of the slowest module. I don't think anybody will notice the difference with CAS latency Coot'ing and Refmac'ing. I don't think there is much sense in having more than 4 GB of RAM per physical core

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread James Stroud
Get a quad-core. If you have iTunes going, some website running javascript without your knowing it, and you have a computational job running, then you've used up your dual core and things get sluggish. It happens to me all the time on my c. 1996 iMac, which is still (barely) good enough for me.

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread kaiser
Well said, James Stroud! May I add that the MAC- experience is like walking to Jerusalem with dry peas in your shoes? It's possible, you might opt to do it for religious reasons, but it is far from the most logical or efficient course of action. Just my 2 cents, Jens - Reply message

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread Nat Echols
On Tue, Jan 22, 2013 at 10:05 PM, James Stroud xtald...@gmail.com wrote: On Mac v. Linux where calculations come secondary to office-type calculations, you have to weigh your level of vendor lock-in. Do you run Libreoffice or Microsoft Office? Inkscape or Illustrator? Gimp or Photoshop?

Re: [ccp4bb] Mac mini advice

2013-01-22 Thread James Stroud
I meant c.2006 iMac, of course. James On Jan 22, 2013, at 11:05 PM, James Stroud wrote: Get a quad-core. If you have iTunes going, some website running javascript without your knowing it, and you have a computational job running, then you've used up your dual core and things get sluggish.