[ccp4bb] Postdoctoral position in Toulouse, France

2010-10-27 Thread Jean-Denis PEDELACQ
An eighteen-month postdoctoral position, funded by the French National Research Agency (ANR) is available immediately in the group of Lionel Mourey at the Institut de Pharmacologie et Biologie Structurale in Toulouse (http://www.ipbs.fr/english/). We are seeking a motivated scientist to join a

Re: [ccp4bb] diverging Rcryst and Rfree

2010-10-27 Thread Clemens Vonrhein
Dear Ian, On Tue, Oct 26, 2010 at 05:15:50PM +0100, Ian Tickle wrote: > Yes! - the critical piece of information that we're missing is the > proportion of *all* structures that come from SG centres. Only > knowing that can we do any serious statistics ... The point I was trying to make was not t

Re: [ccp4bb] Hardware question

2010-10-27 Thread Frank von Delft
I've been told by my (frighteningly geek-competent) colleague that the platters are identical, but the cheaper ones are those at the bottom of the Quality Control pile, which are therefore spun more slowly, and don't get any claims of reliability. (Have you checked the disk rotation speed? I

Re: [ccp4bb] Against Method (R)

2010-10-27 Thread Frank von Delft
Yes, but what I think Frank is trying to point out is that the difference between Fobs and Fcalc in any given PDB entry is generally about 4-5 times larger than sigma(Fobs). In such situations, pretty much any standard statistical test will tell you that the model is "highly unlikely to be correc

Re: [ccp4bb] diverging Rcryst and Rfree [SEC=UNCLASSIFIED]

2010-10-27 Thread Ian Tickle
Anthony, I have used the minimum of -LLfree (i.e. same as maximum free likelihood) as a stopping rule for both weight optimisation and adding waters, the former because it seems to be well justified by theory (Gerard Bricogne's that is); also it's obviously very similar to Axel Brunger's min(Rfree

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Jürgen Bosch
Regarding the riding hydrogens: They are obviously not visible, but your protein in solution is also not visible but still has those weird riding hydrogens:-) Use them, they are there. And ther was a recent compendium of neutron scattering in one of our favorite journals if you really want to see

Re: [ccp4bb] Help with Optimizing Crystals

2010-10-27 Thread Annie Hassell
Matt- You might want to try heating your protein to get rid of unfolded/improperly folded protein. We have used 37C for 10 min with good success, but a time course at different temperatures is the best way to determine which parameters are optimum for your protein. Heat-chill it on ice-centr

Re: [ccp4bb] Against Method (R)

2010-10-27 Thread Ed Pozharski
On Tue, 2010-10-26 at 21:16 +0100, Frank von Delft wrote: > the errors in our measurements apparently have no > bearing whatsoever on the errors in our models This would mean there is no point trying to get better crystals, right? Or am I also wrong to assume that the dataset with higher I/sigma

Re: [ccp4bb] Against Method (R)

2010-10-27 Thread Ethan A Merritt
On Wed, 27 Oct 2010, Frank von Delft wrote: So, since the experimental error is only a minor contribution to the total error, it is arguably inappropriate to use it as a weight for each hkl. I think your logic has run off the track. The experimental error is an appropriate weight for the Fobs(

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
Dear Young and Impressionable readers: I second-guess here that Robbie's intent - after re-refining many many PDB structures, seeing dreadful things, and becoming a hardened cynic - is to provoke more discussion in order to put in perspective - if not debunk- almost all of these rules. So it may

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Simon Kolstoe
Surely the "best" model is the one that the referees for your paper are happy with? I have found referees to impose seemingly random and arbitrary standards that sometime require a lot of effort to comply with but result in little to no impact on the biology being described. Mind you disc

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread VAN RAAIJ , MARK JOHAN
perhaps we should campaign for it to be obligatory to provide the pdb and structure factor file to the journal, and thus referees, upon submission? Then he can look for himself to see that building and refinement have been performed satisfactorily. Mark > Surely the "best" model is the one tha

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Ed Pozharski
One can also release structure in the PDB prior to submission - I believe the HPUB option is rarely (if ever) justified. Ed. On Wed, 2010-10-27 at 22:56 +0200, VAN RAAIJ , MARK JOHAN wrote: > perhaps we should campaign for it to be obligatory to provide the pdb > and structure factor file to the

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
They do send both, if you explicitly ask as a referee and threaten otherwise not to review, but who a) has and takes the time to make a map and look at the parts relevant to discussion b) knows how to do that properly and with confidence (otherwise it’s worthless) A suggestion to

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Nat Echols
On Wed, Oct 27, 2010 at 2:20 PM, Ed Pozharski wrote: > One can also release structure in the PDB prior to submission - I > believe the HPUB option is rarely (if ever) justified. > What's to prevent your closest competitor from downloading the structure and using it to solve and refine his or her

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø What's to prevent your closest competitor from downloading the structure and using it to solve and refine his or her own data? Integrity perhaps? Ahh stupid me – that is a verboten word. My original title of the recent JApplCryst commentary was a nice alliteration - ‘Scientific inquiry, in

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
Sorry I mean coordinates AND data of course. Again, if every technically competent reviewer asks- if deemed necessary- for coordinates and data and declines review if they are refused, that might change. -Nat

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
> Surely the "best" model is the one that the referees for your paper are happy with? That may be the sad and pragmatic wisdom, but certainly not a truth we should accept... > I have found referees to impose seemingly random and arbitrary standards a) Reviewers are people belonging to a certai

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Phoebe Rice
Journal editors need to know when the reviewer they trusted is completely out to lunch. So please don't just silently knuckle under! It may make no difference for Nature, but my impression has been that rigorous journals like JMB do care about review quality. Phoebe ===

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Jacob Keller
What about the possibility of double-blind review? I have actually wondered why the reviewers should be given the author info--does that determine the quality of the work? Am I missing some obvious reason why reviewers should know who the authors are? JPK On Wed, Oct 27, 2010 at 5:50 PM, Phoebe R

[ccp4bb] Bug in c_truncate?

2010-10-27 Thread Peter Chan
Hello, I've been struggling with F2MTZ and importing my hkl file into mtz by 'keeping existing freeR data'. I keep getting the error "Problem with FREE column in input file. All flags apparently identical. Check input file." At the end of the day, it appears that this only happens in ctruncate

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
Why not double open review? If I have something reasonable to say, I should be able to sign it. Particularly if the publicly purported point of review is to make the manuscript better. And imagine what wonderful open hostility we would enjoy instead of all these hidden grudges! You would never hav

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Dima Klenchin
What about the possibility of double-blind review? I have actually wondered why the reviewers should be given the author info--does that determine the quality of the work? Am I missing some obvious reason why reviewers should know who the authors are? I've always felt (and advocated long time ag

Re: [ccp4bb] Rules of thumb (was diverging Rcryst and Rfree)

2010-10-27 Thread Artem Evdokimov
It's fun to watch my innocent little comment unfold into a pandemonium of email :) That's why i love this mailing list. Seriously though, there seems to be two salient things said by many people in many different ways: 1. it's a good idea to look at the model in detail, and pay attention to struc