Re: [ccp4bb] Probelm in creating topology files for CNS refinement

2007-08-23 Thread jjwarren
The sizes of several arrays (such as the ones that store atomic positions) are defined at compile time, and your structure appears to have run up against one such limit. Here's what the CNS website says: "Changing array dimensions The array dimensions for several arrays which may need to be cha

[ccp4bb] SciVee - YouTube for scientist

2007-08-23 Thread Clemens Vonrhein
Hi Eleanore, On Tue, Aug 21, 2007 at 12:56:40PM +0100, Eleanor Dodson wrote: > 5) The need for crystallographic education for readers and students Just discovered SciVee (YouTube for scientists) at http://www.scivee.tv/ which is operated in partnership with the Public Library of Science (PLo

Re: [ccp4bb] SciVee - YouTube for scientist

2007-08-23 Thread Ronnie Berntsson
Hi all, Great idea! As being relatively new to the field, I definitely find this idea appealing. Actually hearing the talks would indeed be quite educational. Cheers, Ronnie Berntsson On Aug 23, 2007, at 10:57 AM, Clemens Vonrhein wrote: Hi Eleanore, On Tue, Aug 21, 2007 at 12:56:40PM

[ccp4bb] Postdoctoral positions in crystallography in Stockholm, Sweden

2007-08-23 Thread Adnane Achour
Dear group members, I would like to bring following the openings to your attention: ANNOUNCEMENT TITLE: Postdoctoral positions in crystallography in Stockholm, Sweden DEADLINE FOR APPLICATIONS: 25 October 2007 TYPE OF POSITION: Post-Doc(s) INSTITUTION/DEPARTMENT: Center for Infectious Medicine, De

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Edwin Pozharski
Mischa, I don't think that the field of nanotechnology crumbled when allegations against Jan Hendrik Schon (21 papers withdrawn, 15 in Science/Nature) turned out to be true. I don't think that nobody trusts biologists anymore because of Eric Poehlman (17 falsified grants, 10 papers with fa

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Jordi Benach
Dear colleagues, 1) I think Ajees et al. should make available the raw diffraction images of the structure in paper that has caused so much literary commotion, unless they haven't already done so. Perhaps simply put them in an open ftp server? As I imagine, unless I have missed something, these

Re: [ccp4bb] crystal with precipitation

2007-08-23 Thread Rob Gruninger
Hi Shivesh I had something like this recently and found that changing the pH stopped the precipitation and the size of the crystals improved. If the crystals are large enough even if there is ppt present I would still try and collect data on them. This is likely not the case for you or you wouldn

[ccp4bb] contact density

2007-08-23 Thread Mary Rorick
Hi, I'm a evolution/genetics grad student trying to address protein questions. I'd like to figure out the easiest way to extract contact density (and possibly higher order contact traces in the future) from PDB files or SCOP domains. I'm wondering if there is a server or a list somewher

[ccp4bb] crystal with precipitation

2007-08-23 Thread Lisa A Nagy
Shivesh, You also might be precipitating out a contaminant, aggregate, isoform, etc., and its removal from the solution allows crystallization of the other. Lisa -Original Message- From: CCP4 bulletin board on behalf of Rob Gruninger Sent: Thu 8/23/2007 10:30 AM To: CCP4BB@JISCMAIL.AC.UK

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Zbyszek Otwinowski
I 100% agree with Jordi Benach. However, the problem with idea is that it requires the real images in question to exist. I am willing to take any bet that they will never be shown to the public.* Jordi Benach wrote: Dear colleagues, 1) I think Ajees et al. should make available the raw diffract

[ccp4bb] ccp4 pack_images program?

2007-08-23 Thread William Scott
Sorry for the repost, but I think my question got lost in the earlier thread. I've found $CCP4/x-windows/ipdisp/src/pack_c.c, pack_f.f and so forth, but they apparently don't build by default, and when I try to, I get You need to make mosflm-bits in the library for the image-packing stuff

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Anastassis Perrakis
On 23 Aug 2007, at 18:17, Zbyszek Otwinowski wrote: I 100% agree with Jordi Benach. However, the problem with idea is that it requires the real images in question to exist. I am willing to take any bet that they will never be shown to the public.* Since by taking bets, one simply prefers on

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Zbyszek Otwinowski
James Holton wrote: How MUCH do you want to bet? ;) Any amount, as long as we are taking about real diffraction images corresponding to the deposited file with "observed" structure factors. I doubt that simulated diffraction images will be shown, because they are easy to be recognized as such

Re: [ccp4bb] diffraction images images/jpeg2000

2007-08-23 Thread Tim Fenn
On Thu, 23 Aug 2007 10:46:51 -0700 James Holton <[EMAIL PROTECTED]> wrote: > > So would PNG be better? It does support 16 bit greyscale. Then > again, so does TIFF, and Mar already uses that. Why don't they use > the LZW compression feature of TIFF? Because of the patents on LZW (http://en.wi

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread James Holton
How MUCH do you want to bet? ;) -James Holton MAD Scientist Anastassis Perrakis wrote: On 23 Aug 2007, at 18:17, Zbyszek Otwinowski wrote: I 100% agree with Jordi Benach. However, the problem with idea is that it requires the real images in question to exist. I am willing to take any bet

Re: [ccp4bb] diffraction images images/jpeg2000

2007-08-23 Thread James Holton
Well, I know it's not the definitive source of anything, but the wikipedia entry on JPEG2000 says: "The PNG (Portable Network Graphics) format is still more space-efficient in the case of images with many pixels of the same color, and supports special compression features that JPEG 2000 does not

Re: [ccp4bb] ccp4 pack_images program?

2007-08-23 Thread Winter, G (Graeme)
Hi Bill, > It seems it would be good to have available if we are all going to > put our images on our web-servers. Probably easier to either just bzip2 the images (which works reasonably well but is somewhat slow) or use one of the imgCIF "jiffy" programs to do this, which will correctly retai

Re: [ccp4bb] crystal with precipitation

2007-08-23 Thread shivesh kumar
Dear all I welcome all the suggestions regarding my crystals which is coming with the precipitation.The pI of the protein is 4.2 and the drop precipitates with MPD as low as 30% within 4-5 hrs.I am trying the pH ranging from 3.6-5.2 at 16C.There is no precipitation at 20% of MPD.Also,at high conc,t

Re: [ccp4bb] crystal with precipitation

2007-08-23 Thread James Whisstock
Sorry - this may have been mentioned previously, but have you tried banging in some glycerol (5-10%)? J shivesh kumar <[EMAIL PROTECTED]> wrote:> > Dear all > I welcome all the suggestions regarding my crystals which is coming with > the > precipitation.The pI of the protein is 4.2 and the drop

Re: [ccp4bb] crystal with precipitation

2007-08-23 Thread mshah
I agree to this last suggestion. For one of my protein, I had to add at least 10 % of glycerol in my buffers to keep my protein stable while purifying. For crystallization, I diluted it to 20 % glycerol (vapour diffusion method) which allowed it to be stable in the crystallization drop and eventu

Re: [ccp4bb] ccp4 pack_images program?

2007-08-23 Thread William Scott
Thanks, Graeme. Is there any advantage to bzip2-ing the individual images rather than making one bzip2-ed tarball with tar cvfj? Bill On Thu, 23 Aug 2007 20:12:26 +0100 "Winter, G (Graeme)" <[EMAIL PROTECTED]> wrote: Hi Bill, > It seems it would be good to have available if w

Re: [ccp4bb] ccp4 pack_images program?

2007-08-23 Thread Jim Pflugrath
Is there any advantage to bzip2-ing the individual images rather than making one bzip2-ed tarball with tar cvfj? Yes. If you have folks sending you images by sftp or e-mail, then you don't have ensure a tarball of Giga or Tera bytes works. You can send the smaller multiple files and restart

[ccp4bb] alternate indexing / cubic space group

2007-08-23 Thread Green, Todd
Hello All, I have a question about some data with which I have been grappling. The crystal appears to be primitive cubic(p23). Are there alternate ways to index cubic data? I ask this question without regard to anomalous data. I have looked at several datasets in Xtriage. I wanted to merge data

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Jenny Martin
I've been reading the contributions on this topic with much interest. It's been very timely in that I've been giving 3rd year u/g lectures on protein X-ray structures and their validation over the past week. As part of the preparation for the lectures, I searched the PDB for structures with hi

Re: [ccp4bb] alternate indexing / cubic space group

2007-08-23 Thread Zbyszek Otwinowski
Green, Todd wrote: > Hello All, > > I have a question about some data with which I have been grappling. The > crystal appears to be primitive cubic(p23). Are there alternate ways to > index cubic data? I ask this question without regard to anomalous data. For overall indexing, there are two ways

Re: [ccp4bb] SciVee - YouTube for scientist

2007-08-23 Thread Ronnie Berntsson
Hi all, Great idea! As being reasonably new to the field, I would definitely welcome those videos. Not that I don't read Acta D papers, but it is always nice to hear the talks directly, and would certainly be quite educational. Cheers, Ronnie Berntsson -- Ph.D. Student Department

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Dale Tronrud
In the cases you list, it is clearly recognized that the fault lies with the investigator and not the method. In most of the cases where serious problems have been identified in published models the authors have stonewalled by saying that the method failed them. "The methods of crystallogr

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Petr Leiman
- Original Message - From: "Jenny Martin" <[EMAIL PROTECTED]> To: Sent: Thursday, August 23, 2007 5:46 PM Subject: Re: [ccp4bb] The importance of USING our validation tools My question is, how could crystals with 80% or more solvent diffract so well? The best of the three is 1.9A reso

Re: [ccp4bb] The importance of USING our validation tools

2007-08-23 Thread Axel T. Brunger
Another example of a structure with intervening layers of weak electron density at 1.75 A resolution is Pb2+ bound calmodulin that Mark Wilson solved in my laboratory: M.A. Wilson and A.T. Brunger, / Acta Cryst./D59, 1782-1792 (2003), PDB ID 1NOY. The intervening layers are not entirely disor