Re: [ccp4bb] Coot 0.6 Released

2009-12-10 Thread Paul Emsley
lei feng wrote: I am wondering , do we need uninstall the previous version of coot to install this? No. Many group use more than one version of Coot. Ah, but perhaps you mean WinCoot? My (limited) experience is that you can install right over the top of the old one. Paul.

Re: [ccp4bb] Coot 0.6 Released

2009-12-10 Thread Bernhard C. Lohkamp
I am wondering , do we need uninstall the previous version of coot to install this? No. Many group use more than one version of Coot. Ah, but perhaps you mean WinCoot? My (limited) experience is that you can install right over the top of the old one. WinCoot can be installed on top of

Re: [ccp4bb] Solvent content of crystals vs. resolution?

2009-12-10 Thread Anastassis Perrakis
The other way round. High solvent==low resolution Low solvent==high resolution Since the resolution limit depends on subjective criteria (source, dose, I/sigI limit) in our test we always had a better correlation between Wilson B (rather than resolution) and solvent content. A. Sent from

Re: [ccp4bb] Solvent content of crystals vs. resolution?

2009-12-10 Thread mjvanraaij
how about this for a general idea: resolution is related to order in the crystals, more order = diffraction to higher resolution the order is determined by crystal contacts, stronger crystal contacts = more order more solvent means, on average, less close packing and less crystal contacts

[ccp4bb] Practical workshop on the use of longer wavelength in Structural Biology - ESRF 18-19 February 2010

2009-12-10 Thread Daniele de Sanctis
Dear all, We are pleased to announce the * * *Practical workshop on the use of longer wavelengths in Structural Biology *The routine accessibility, on some macromolecular crystallography (MX) beamlines at SR sources, of photons in the energy range 8 – 6 keV has lead to an increase in the

Re: [ccp4bb] Solvent content of crystals vs. resolution?

2009-12-10 Thread Edward A. Berry
mjvanraaij wrote: how about this for a general idea: resolution is related to order in the crystals, more order = diffraction to higher resolution the order is determined by crystal contacts, stronger crystal contacts = more order more solvent means, on average, less close packing and less

Re: [ccp4bb] Solvent content of crystals vs. resolution?

2009-12-10 Thread Roger Rowlett
Ah. Found the paper: Kantardjieff Rupp (2003) Prot. Sci. 12, 1865. Matthews coefficient probabilities: Improved estimates for unit cell contents of proteins, DNA, and protein-nucleic acid complex crystals. There is a nice figure showing that data from the PDB shows a clear correlation between

[ccp4bb] Postdoctoral positions

2009-12-10 Thread Bailey, Douglas (NIH/NCI) [E]
Postdoctoral positions available in the Protein Expression and X-ray Crystallography of National Cancer Institute The Macromolecular Crystallography Laboratory (MCL), Center for Cancer Research (CCR), National Cancer Institute (NCI), National Institutes of Health (NIH) is seeking applications

[ccp4bb] Difficult MR structures

2009-12-10 Thread Narayanan Ramasubbu
Deal All: I have a 2.0 A data for a SeMet protein (native crystal not available yet!) that has 6 Se sites. The cell comes out to be 65 67 101 and the angles are all very close to 90. The data set was collected in house with Cu 1.5418 A We integrated and scale in orthorhombic and the

Re: [ccp4bb] Difficult MR structures

2009-12-10 Thread Vellieux Frederic
Dear Subbu, One more thing you can do is to search with an ensemble of structures (4 in your case) for molecular replacement. Fred. Narayanan Ramasubbu wrote: Deal All: I have a 2.0 A data for a SeMet protein (native crystal not available yet!) that has 6 Se sites. The cell comes out to be

Re: [ccp4bb] Difficult MR structures

2009-12-10 Thread Anastassis Perrakis
In my experience, even when rather magically Phaser works with 20-25% identity, with 2.0 data you cannot always proceed to change and refine your structure. I would focus on the Se synchrtron data, or collect a very redundant set at the home source, which should allow you to find the Se and do

Re: [ccp4bb] LG announces 3D display

2009-12-10 Thread Bard Joel
Perhaps more tantalizing: http://www.engadget.com/2009/10/22/sonys-360-degree-3d-prototype-displays-blown-minds-video/ There's a YouTube of it too: http://www.youtube.com/watch?v=lAS55_RngoQ If a higher resolution version could be made it might be of interest to our community. It sounds

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Jacob Keller
I assume this is the denouement of the Ajees et al debacle a while back? Does this mean all authors on all of those papers were complicit? Otherwise, how would one author alone perpetrate this kind of thing? He pretends to go to the synchrotron, comes back with the hkl file, and goes from

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Peter Zwart
He pretends to go to the synchrotron, comes back Thats what I do all the time. Instead, I go to lane splitters / jupiter for pizza and beer. P

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Nathaniel Echols
On Thu, Dec 10, 2009 at 5:59 PM, Jacob Keller j-kell...@md.northwestern.edu wrote: I assume this is the denouement of the Ajees et al debacle a while back? Does this mean all authors on all of those papers were complicit? Otherwise, how would one author alone perpetrate this kind of thing? He

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Roger Rowlett
This kind of unfortunate situation only reinforces the notion that there must be some sort of laboratory oversight/communication/mentoring/documentation procedures in place. In my research lab (populated by a postdoc and a bunch of undergraduates) raw images and data processing log files are

[ccp4bb] Retraction of 12 Structures

2009-12-10 Thread Tanner, John J.
Some of you might be curious about the Ajees et al debacle that Jacob mentioned in his message. Here are two links: Nature Brief Communication that questioned the validity of one of Murthy's structures: http://www.nature.com/nature/journal/v448/n7154/full/nature06102.html Murthy's rebuttal:

Re: [ccp4bb] Retraction of 12 Structures

2009-12-10 Thread Paul Emsley
Tanner, John J. wrote: Some of you might be curious about the Ajees et al debacle that Jacob mentioned in his message. Here are two links: Nature Brief Communication that questioned the validity of one of Murthy's structures:

Re: [ccp4bb] pdb-l: Retraction of 12 Structures

2009-12-10 Thread Matthew Franklin
After a thorough examination of the available data, which included a re-analysis of each structure alleged to have been fabricated, the committee found a preponderance of evidence that structures 1BEF, 1CMW, 1DF9/2QID, 1G40, 1G44, 1L6L, 2OU1, 1RID, 1Y8E, 2A01, and 2HR0 were more likely than

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Boaz Shaanan
If that's of any consolation for us crystallographers, this situations arise in other fields too. Here is another example. See this link: http://www.biotechniques.com/news/Glycosylation-methods-paper-retracted/biotechniques-182060.html           Boaz - Original Message - From: Roger

Re: [ccp4bb] Retraction of 12 Structures

2009-12-10 Thread Anastassis Perrakis
It seems that at least some of the primary authors, were starting PhD students. For Ajees, as far as i know, he was given the mtz as soon as he joined the lab, told that they have this data for a while, and asked to see if the new software would do it. Not difficult to imagine. A. == I assume

Re: [ccp4bb] pdb-l: Retraction of 12 Structures

2009-12-10 Thread Ezra Peisach
Matthew Franklin wrote: Once again, I'd like to get the community's thoughts: should we ask the PDB to stop using 0 and 1 in its IDs? I'll get off the soapbox now. I would be all for it... Having tried to downloade 1o08 and gotten it screwed up Especially when journals use a

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Sean Seaver
Thanks for bringing this article to our attention. I went ahead and created a table of the PDBs in question including links to the structures, journals and citations. My hope is that it will save others time trying to track down this information. http://bit.ly/5KqaRF Hope it helps. Sean

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Paula Salgado
Actually, I don't think that should be any consolation at all... As scientists, from whatever field, we should be appalled by this kind of mischief from anyone that calls themselves scientists. Not only it has effects on further research, delaying science sometimes by years, but it just gives an

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Bernhard Rupp
I wish to point out (as I unsuccessfully did to Nature) that by just READING the infamous Table 1 (data collection and refinement stats, hidden in the supplemental material) any review worth its name should immediately have raised multiple red flags. Check for yourself. Also the B-factor

Re: [ccp4bb] FW: pdb-l: Retraction of 12 Structures

2009-12-10 Thread Colin Nave
For previous debate on this issue see (in CCP4 archives) https://www.jiscmail.ac.uk/cgi-bin/webadmin?S2=CCP4BBq=s=The+importanc e+of+USING+our+validation+toolsf=a=b= I think Eleanor started it https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=ind0708L=CCP4BBP=R75676 And of course it is deja vu

Re: [ccp4bb] Difficult MR structures

2009-12-10 Thread Jeremiah Farelli
Hi, If I were you, I would collect a redundant dataset (~15-20 or even higher if possible) at home and use the anomalous flag in Scalepack/Denzo. You should be able to pick up the anomalous differences (especially with data to 2.0A) for Se, even at CuKa wavelength at home! Good luck! Se.png

[ccp4bb] Coot pudding? (a.k.a N-linked carbohydrate addition)

2009-12-10 Thread Soisson, Stephen M
Hi everyone- I was searching for some information on what might be the best way to add N-linked sugars in coot, and Google has let me down. Searching adding sugars in coot returns a very nice recipe for Coot Pudding. Recipe for Coot Pudding - American Coots http://www.beakycoot.com/pudding.html

[ccp4bb] Int'l Crystallography Course in Latin America

2009-12-10 Thread Alejandro Buschiazzo
Dear ccp4bb'ers, I draw your attention to this information. Please spread the news. Thank you in advance **International Workshop Macromolecular Cristalography : Introduction and Applications** **April 26 - May 7, 2010* * *Institut Pasteur de Montevideo*