Re: [ccp4bb] Off topic: GPU accelerated crystallographic calculations

2008-09-22 Thread Pete Meyer
OpenGL shading language (GLSL) can be used for stream processing, and runs on both ATI and NVidia hardware (possibly Intel graphics cards as well, although I don't have any of those available to play around with). > 1) There is no good non-proprietary, truly cross-platform solutions yet. > CUDA i

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread Nave, C (Colin)
Yes - reading early articles is always illuminating. Over the past few years I have looked at Charles Galton Darwin's (yes a relation) 1914 paper and Arthur Compton's in order to understand what is really happens to these x-rays. However, as Bayes work is being highlighted, I can't resist giving so

Re: [ccp4bb] Non-sequential residue numbering?

2008-09-22 Thread Linda Brinen
My intent in my earlier response to Frances was to start a discussion about whether there really are consistent policies numbering policies in place and what people's experiences with those have been -- and whether they serve the needs of the community at present. The limited feedback so far is

Re: [ccp4bb] asymmetric oligomers

2008-09-22 Thread Young-Tae Lee
Here is one like that. Chaperoned Ubiquitylation—Crystal Structures of the CHIP U Box E3 Ubiquitin Ligase and a CHIP-Ubc13-Uev1a Complex . Molecular Cell , Volume 20 , Issue 4 , Pages 525 - 538 M . Zhang , M . Windheim , S . Roe , M . Peggie , P . Cohen , C . Prodromou , L . Pearl Young-Ta

Re: [ccp4bb] general ccp4 building question

2008-09-22 Thread Donnie Berkholz
On 08:48 Sun 21 Sep , William G. Scott wrote: > Howdie folks: > > If I already have shared libraries available for clipper, mmdb, ssm, > cctbx and so forth, is it possible to get ccp4's configure to find these > and then to build using these rather than recompiling identical or in > some ca

Re: [ccp4bb] asymmetric oligomers

2008-09-22 Thread Poul Nissen
HIV reverse transcriptase - I've added the first reference, but many later studies will elucidate this further.Poul1: Science. 1992 Jun 26;256(5065):1783-90. LinksCrystal structure at 3.5 A resolution of HIV-1 reverse transcriptase complexed with an inhibitor.Kohlstaedt LA, Wang J, Friedman JM, Ric

Re: [ccp4bb] Non-sequential residue numbering?

2008-09-22 Thread Jens T. Kaiser
I have found the people at the pdb very helpfull and accomodating. I think the key point is to /discuss/ the issue with them instead of 'demanding' a certain way of deposition. The depositors may have their reasons for certain namings, but the pdb has its reasons too, often based on a much broad

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread narayana
I totally agree. "Liking likelihood" is a must read. So are some of Zbyszek Dauter's papers and reviews on diffraction. -Buvna - Original Message - From: amit sharma <[EMAIL PROTECTED]> Date: Monday, September 22, 2008 12:36 pm Subject: Re: [ccp4bb] Crystallogrphy today To: CCP4BB@JISCMAI

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread Jacob Keller
How about: "LII. An Essay towards solving a Problem in the Doctrine of Chances. By the late Rev. Mr. Bayes, communicated by Mr. Price, in a letter to John Canton, M. A. and F. R. S." I have the .pdf if anybody wants it... JPK *** Jacob Pearson Keller Nort

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread amit sharma
Hi Jayashankar, I think it is indeed very important to understand the very basics and origins of the key concepts in crystallography. To that effect, I found the paper 'Liking likelihood' by Airlie J. McCoy extremely useful, as I always wanted to understand this concept clearly. Also, the Pr

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread Jacob Keller
You may be alluding to the idea of not "reinventing the wheel." I have heard this argument against reading original sources many times, and do not agree with it. I would say that Copernicus reinvented the wheel, as did Lobachevski, and Einstein. Their discoveries were made, I think, at least in

[ccp4bb] asymmetric oligomers

2008-09-22 Thread Kornelius Zeth
Dear all, I'm searching for examples of crystal structures that show a clear asymmetry in the dimeric/oligomeric state. This asymmetry should not have been induced by the crystal packing (e.g. two domains connected by a long linker packing different, termini/loops which interact differently wit

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread Jayashankar
Dear Jacob, You are absolutely right, I was very much excited and clear when I read Randy J.Read 's paper Improved Fourier coefficients for maps using phases from partial structures with errors. its a must read paper for all students like me. thanks S.Jayashankar Research Student Institute for

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread David J. Schuller
On Mon, 2008-09-22 at 10:52 -0500, Jacob Keller wrote: To understand the fundamentals of any discipline, I have always found it > completely worthwhile to go back to the original source, where the idea was > first discovered or presented. This is really, really valuable, although not > always po

Re: [ccp4bb] Crystallogrphy today

2008-09-22 Thread Jacob Keller
To understand the fundamentals of any discipline, I have always found it completely worthwhile to go back to the original source, where the idea was first discovered or presented. This is really, really valuable, although not always possible. I wonder whether others agree with me about this...bu

Re: [ccp4bb] protein complex crystallisation

2008-09-22 Thread Annie Hassell
Ron-- I routinely use the PCT (pre crystallization test) to see if the protein concentration is right for crystallization screening. That way you do not waste too much protein in setting up screens where everything crashes out. What else is in your protein buffer besides Tris pH 8? You mig

Re: [ccp4bb] Non-sequential residue numbering?

2008-09-22 Thread Herman . Schreuder
A few months ago, I had a similar experience as Linda Brinen that the PDB is not very accommodating towards depositors wishes to put it mildly. I have the impression that after many Journals are not only requiring a PDB code as proof that the coordinates are deposited but also mandate proof that th

Re: [ccp4bb] Non-sequential residue numbering?

2008-09-22 Thread Todd Geders
From the PDB: Begin forwarded message: From: Jasmine Young <[EMAIL PROTECTED]> Date: September 22, 2008 7:48:30 AM CDT To: Todd Geders <[EMAIL PROTECTED]> Cc: [EMAIL PROTECTED] Subject: Re: Non-sequential residue numbering? Dear Todd, We encourage depositors to use sequential numbering in the

Re: [ccp4bb] Unexplained electron density

2008-09-22 Thread Maria Håkansson
Dear All, I have refined these atoms as water with half occupancy. I have a ligand in the solution and most of the half occupied water molecules form a cluster close to this ligand which is bound to my protein but not at full occupancy. The B-values are between 9 and 15 for 0.5 occupied wat

Re: [ccp4bb] Unexplained electron density

2008-09-22 Thread Eleanor Dodson
First check - look for anom peaks. If your S atoms are showing up in the Dano map, them you can check whether this is a compound with S in it. crystallisation and cro-protectants contain a wealth of small molecules which often bind Eleanor 9 sigma peaks are rarely due to multiple site waters

Re: [ccp4bb] off-topic:selective reduction

2008-09-22 Thread Palm
> We have a recombinant secreted glycoprotein produced in a mammalian culture system; the native protein has 12 cysteines which form 6 intramolecular disulfide bonds. We have introduced a new cysteine residue at a surface position, with the intention of targeting this residue for an in vitro s