Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Artem Evdokimov
Folks, This discussion is now dangerously close to a philosophical discourse regarding the differences between homoplasy, homology, and analogy. Throw into the mix synapomorphy and symplesiomorphy - and we've got ourselves a cladistic analysis soup sprinkled with the croutons of phylogeny. I do n

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Dima Klenchin
> But how do we establish phylogeny? - Based on simple similarity! > (Structural/morphological in early days and largely on sequence > identity today). It's clearly a circular logic: Hardly. Two sequences can be similar and non-homologous at all levels. Also, two similar proteins can be homologo

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Douglas Theobald
- "Dima Klenchin" <[EMAIL PROTECTED]> wrote: > >Having a generic dictionary definition is nice and dandy. However, in > >the present context, the term 'homology' has a much more specific > >meaning: it pertains to the having (or not) of a common ancestor. > >Thus, it is a binary concept. (*) >

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Douglas Theobald
- "Anastassis Perrakis" <[EMAIL PROTECTED]> wrote: > I think we are getting a bit too philosophical on a matter which is > mainly terminology . > > 1. To quantify how similar two proteins are, one should best refer to > > 'percent identity'. Thats clear, correct and unambiguous. > 2. One

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Douglas Theobald
- "Dima Klenchin" <[EMAIL PROTECTED]> wrote: >>>But how do we establish phylogeny? - Based on simple similarity! This is a common, but erroneous, misconception. Modern phylogenetic methods (Bayesian, maximum likelihood, and some distance-based) rely on explicit models of molecular evolution,

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Dima Klenchin
But how do we establish phylogeny? - Based on simple similarity! ah! the old rhetorical trick of changing the problem or question a posteriori! all i pointed out was that things can't be "25% homologous" Well, you were right that in today's definition things can't be. But you seem to be miss

Re: [ccp4bb] AW: [ccp4bb] suggestions for UV spectrometer

2008-12-06 Thread Chun Luo
We have used Nanodrop for several years and found the readings are always accurate. The highest concentration we have measured is around 30 mg/ml. The differences between diluted and concentrated samples are within dilution error. Nanodrop spectra at low concentration are noisier. We actually prefe

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Gerard DVD Kleywegt
But how do we establish phylogeny? - Based on simple similarity! ah! the old rhetorical trick of changing the problem or question a posteriori! all i pointed out was that things can't be "25% homologous" (well, i can think of a contrived example in which two four-domain proteins have one homol

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Daniel Rigden
I agree with previous posts that the reality of inferring evolutionary relationships is often messy, but there is no excuse for being unclear on the concepts and, in particular, for use of the % homology construct, still far too common in supposedly good journals. BTW, %identity is clear but not a

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Anastassis Perrakis
I think we are getting a bit too philosophical on a matter which is mainly terminology . 1. To quantify how similar two proteins are, one should best refer to 'percent identity'. Thats clear, correct and unambiguous. 2. One can also refer to "similarity". In that case it should be clari

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Dima Klenchin
Having a generic dictionary definition is nice and dandy. However, in the present context, the term 'homology' has a much more specific meaning: it pertains to the having (or not) of a common ancestor. Thus, it is a binary concept. (*) But how do we establish phylogeny? - Based on simple simil

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Frank von Delft
Any quotes from Mr Vader about his 7th cousin 15 times removed? phx. Gerard DVD Kleywegt wrote: Having a generic dictionary definition is nice and dandy. However, in the present context, the term 'homology' has a much more specific meaning: it pertains to the having (or not) of a common anc

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Gerard DVD Kleywegt
I suspect everyone is refering to Rost's "twilight zone" in sequence similarity where homology modeling trials had better be avoided. If so, the "twilight zone" would rather correspond to any indefinite or transitional condition(s) with no applicable or ever relevant binary constraint(s). actual

Re: [ccp4bb] MR with DNA

2008-12-06 Thread Pete Meyer
In addition to the possible problem Ho mentioned (DNA conformational changes), a few other things could effect how doable it is: percentage of DNA vs protein in the complex and the resolution of the data. Too little DNA mass wouldn't help phase the remainder of the complex, if it could be located.

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Nadir . Mrabet
I agree with Gerard regarding "homology", but then it becomes significantly more problematic when you deal with "remote homology". Nadir Mrabet -- Pr. Nadir T. Mrabet Cellular & Molecular Biochemistry INSERM U-724 UHP - Nancy 1, School of Medicine 54505 Vandoeuvre-les-Nancy Cedex France Tel : +

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Nadir . Mrabet
I suspect everyone is refering to Rost's "twilight zone" in sequence similarity where homology modeling trials had better be avoided. If so, the "twilight zone" would rather correspond to any indefinite or transitional condition(s) with no applicable or ever relevant binary constraint(s). Nadir Mr

Re: [ccp4bb] R pim and Rmeans

2008-12-06 Thread Kay Diederichs
Debajyoti Dutta schrieb: Dear members, I have a little query hare about Rpim and Rmeans. How these are used to mark data quality, and how can one calculate it. Thak you for your reply in advance. Sincerely Deb check out the "R-factors" article in CCP4 wiki at http://strucbio.biologie

Re: [ccp4bb] R pim and Rmeans

2008-12-06 Thread Debajyoti Dutta
  Dear Sir, Thank you for such nice replies. All of them helped me a lot. Sincerely Deb On Sat, 06 Dec 2008 Manfred S.Weiss wrote : > >Dear Deb, > >R_meas or R_rim is a merging R-factor which is independent of the >redundancy or multiplicity of the data (hence its name), R_pim >stands for prec

Re: [ccp4bb] 3D modeling program

2008-12-06 Thread Gerard DVD Kleywegt
Having a generic dictionary definition is nice and dandy. However, in the present context, the term 'homology' has a much more specific meaning: it pertains to the having (or not) of a common ancestor. Thus, it is a binary concept. (*) A useful paper about homology and percentage sequence iden

Re: [ccp4bb] Summary - torsion angle restraints in REFMAC

2008-12-06 Thread Eckhard Hofmann
Ian Tickle schrieb: I go along with all Eckhard's cautionary advice & particularly his suggestion that all restraint info be deposited, as without that it's impossible to reproduce the experiment! - the restraint info (both target values & weights or s.d.'s) is literally just as important as the

Re: [ccp4bb] Summary - torsion angle restraints in REFMAC

2008-12-06 Thread Ian Tickle
I go along with all Eckhard's cautionary advice & particularly his suggestion that all restraint info be deposited, as without that it's impossible to reproduce the experiment! - the restraint info (both target values & weights or s.d.'s) is literally just as important as the X-ray data. The only

Re: [ccp4bb] Summary - torsion angle restraints in REFMAC

2008-12-06 Thread Eckhard Hofmann
Hi Huiying, I would be very careful to play around with the overall weights for your purpose. Keep in mind that the overall weights will affect the full model. Usually the weights on proteins will be well balanced between the different types of restraints, and you will be meddling with this ba

Re: [ccp4bb] AW: [ccp4bb] suggestions for UV spectrometer

2008-12-06 Thread Juergen Bosch
Hi, really strange, I always dilute my protein when taking an absorption spectra. I try to adjust my expected concentration to a readout of ~ 0.2-0.3 OD280. And the Bradford is just as well as 'picking house numbers', depending on your protein, you can underestimate your protein concentra