Re: [ccp4bb] small 3ml Superdex column performance

2011-10-16 Thread Tommi Kajander
Hi, if you really want it SMART was replaced be Äkta Ettan and nowaays Äkta micro. The nice thing is the easy of use (same software). However i other think HPLCs might be more flexible and cheaper (e.g. we have schimadzu - cant complain about anything, interface is more complex, but you

Re: [ccp4bb] small 3ml Superdex column performance

2011-10-16 Thread Artem Evdokimov
Hi Tommi :) I like AKTA systems a lot, and it's uncharacteristic of me to say this but the Micro is kind of a copout - it's a repurposing of the general AKTA system towards smaller volumes and not a completely specific design like the SMART was. Now, I think I understand why they're doing this

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Frank von Delft
On the deposition of raw data: I recommend to the committee that before it convenes again, every member should go collect some data on a beamline with a Pilatus detector [feel free to join us at Diamond]. Because by the probable time any recommendations actually emerge, most beamlines will

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Frank von Delft
One other question (for both key issues described): what exactly is the problem the committees are aiming to address? Because I can't help noticing that Tom's email did not spark an on-list discussion; do people actually feel either are issues? Isn't the more burning problem how best to

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Felix Frolow
On the deposition of raw data: Committees, wherever you are! I guess that abstaining from storing the raw diffraction data in the form of frames is not very wise whatever its size is. I regret that for some PDB entries I do not have diffraction data (needless to say that authors do not

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hi Fellows, I was attending the inaugural meeting of the Data Deposition Working Group in Madrid. They are aware of the various points raised, and a document/recommendation has been prepared that I assume will be soon made public (John?). Amount of data seems not an insurmountable technical

[ccp4bb] PhD positions

2011-10-16 Thread Petri Kursula
Dear all, some current openings for PhD students, including those with interests in structural biology: 13 PhD student positions at Biocenter Oulu for 2012-2015 http://www.biocenter.oulu.fi/bcogs_newpositions.html plus a kind-of re-posting of my own ad: --- A PhD student position (3 years,

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bosch, Juergen
Wasn't that already implemented in Phenix ? Jürgen On Oct 16, 2011, at 4:20 PM, Bernhard Rupp (Hofkristallrat a.D.) wrote: REPROCESS_PDB .. Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry Molecular Biology Johns Hopkins

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Guenter Fritz
On the technical feasibility of storage of original data: Sure, running Pilatus for an olympic record, we will go home with several T of data after 24 h (will we?). Yes, we do already. I just checked the number of images from PILATUS 6M we have collected so far this year : ca. 1.7 millions.

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
As in reprocess completely from images, I meant. From: Bosch, Juergen [mailto:jubo...@jhsph.edu] Sent: Sunday, October 16, 2011 1:31 PM To: hofkristall...@gmail.com Cc: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] IUCr committees, depositing images Wasn't that already implemented in

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bosch, Juergen
On Oct 16, 2011, at 4:42 PM, Guenter Fritz wrote: In the end for the determination of the structure only a few datasets will be necessary. This means maybe 0.5 Tb of compressed data to deposit. I don't think this is too much. I think those 0.5 TB will be not essential, the more interesting

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø Do you mean to reprocess determination of I and sig(I) from the diffraction images automatically??? Or just to get an access to the raw data? Reprocessing the images with the to-be-developed new software that will process the information in the data in full, and then using the

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Craig A. Bingman
On Oct 16, 2011, at 4:18 PM, Bosch, Juergen wrote: The rest is comparable to a collection of stamps, although with the benefit as BR mentioned of adding an additional hurdle/layer to falsifying structures. Not if you are interested in scattering that falls between reciprocal lattice maxima,

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø Not if you are interested in scattering that falls between reciprocal lattice maxima, or if you want to preserve the possibility of applying future data reduction packages. Yep, this is exactly what I expressed in my original statement: “diffuse solvent contributions, commensurate and

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Craig A. Bingman
I'm simultaneously embarrassed to have not read the thread to completion before replying, and also totally pumped that I would answer a question the same way as Bernhard Rupp! On Oct 16, 2011, at 7:34 PM, Bernhard Rupp (Hofkristallrat a.D.) wrote: Ø Not if you are interested in scattering

Re: [ccp4bb] should the final model be refined against full datset

2011-10-16 Thread Ed Pozharski
On Sat, 2011-10-15 at 11:48 +0300, Nicholas M Glykos wrote: For structures with a small number of reflections, the statistical noise in the 5% sets can be very significant indeed. We have seen differences between Rfree values obtained from different sets reaching up to 4%. This

Re: [ccp4bb] should the final model be refined against full datset

2011-10-16 Thread Pavel Afonine
Hi, On Sun, Oct 16, 2011 at 7:48 PM, Ed Pozharski epozh...@umaryland.eduwrote: On Sat, 2011-10-15 at 11:48 +0300, Nicholas M Glykos wrote: For structures with a small number of reflections, the statistical noise in the 5% sets can be very significant indeed. We have seen

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Frank von Delft
On 17/10/2011 01:52, Wladek Minor wrote: Frank, This is serious problem for biologists. There is a structure with ligand. The same data were re-interpreted and people did not find the ligand. This re-interpretation is not really valid until we will look into diffraction data. Biologist

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Artem Evdokimov
We overestimate the value of individual structures because we're human :) If a problem is important enough that one structure makes or breaks the case, a sensible thing to do would be to get more structures and strive to obtain some other flavor of pertinent information by methods that are