Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-06 Thread Nicholas M Glykos
Hi Conan, > Specifically, the reviewers question whether ripples may affect on the > electron density around heavy metal center which has a Mo-S-As > connection. From which angle or in which way this problem should be > addressed most convincingly ? The maximum entropy estimate of the map shou

Re: [ccp4bb] Natrix screen

2011-07-06 Thread Wataru Kagawa
Hi Peter, If the crystals are brownish, then it may be crystals of Hexamine cobalt (III) chloride. If you have the final dialysis buffer of the protein, setting up a crystallization trial with just the buffer may help you distinguish between salt and protein. Hope this helps, Wataru On 2011/

[ccp4bb] Natrix screen

2011-07-06 Thread Peter Hsu
Wanted to get an opinion. I set up a screen a while ago and got these very small cubic looking crystals 2-3 days later amidst a lot of precipitant. The condition was Natrix E1 (0.04M LiCl, 0.02M MgCl2, 0.04M Sodium Cacodylate pH5.5, 30% MPD, 0.02M Hexammine Cobalt (III) chloride). This protein's

Re: [ccp4bb] how to distinguish between phase separation, spherulite, and microcrystalline?

2011-07-06 Thread Bosch, Juergen
Lucky you that Tassos is not awake yet :-) 3 MB attachment... Anyhow the microcrystalline one is the most interesting of those 4 I'd try to change the protein:precipitant ratio and wold introduce maybe a pH screen. What are those conditions ? Jürgen On Jul 6, 2011, at 6:35 PM, joybeiyang wrote:

[ccp4bb] How to delete loops from Protein for crystallization

2011-07-06 Thread Obayed Ullah
Hi all I am thinking to delete flexible loop for crystallization of my protein. But i am not sure how to decide which area i should delete. This protein have around 20% sequence identity with other solved structure. Can anybody suggest me how to proceed for that. Is there any established strate

[ccp4bb] Home SAXS systems

2011-07-06 Thread Page, Rebecca
Dear CCP4 bulletin board: I am doing some research on home SAXS systems (i.e., the BioSAXS from Rigaku, among others) and was interested in finding out what the community's experience has been with these systems in performing SAXS experiments at home. I'll post a summary of all the responses to th

[ccp4bb] More cool stuff from the Protein Data Bank in Europe (pdbe.org)

2011-07-06 Thread Gerard DVD Kleywegt
Hi all, As you may recall, the Protein Data Bank in Europe (PDBe; http://pdbe.org) carried out a substantial make-over of its website last summer, including the launch of several new features (such as PDBprints - http://pdbe.org/pdbprints - and a biologist-friendly structure browser - http://p

[ccp4bb] Postdoctoral position available in UCSF to study structural biology of HIV-host interaction

2011-07-06 Thread Robert Stroud
Postdoctoral Position Available Laboratory of Professor Robert M. Stroud, Ph.D. ( http://www.msg.ucsf.edu/stroud/index.htm) Department of Biochemistry and Biophysics University of California San Francisco, USA SUMMARY DESCRIPTION: Structural biology of HIV-host interaction The Stroud Laboratory s

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Pete Meyer
It'll depend on your data, but you'd probably be better off using the inflection (rather than peak) and remote datasets for dispersive difference maps. This signal is usually fairly weak to begin with, and not using the infection datasets weakens it further. Pete FWIW - my understanding is

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-06 Thread Fischmann, Thierry
Dear Zbyszek Wouldn't ripples be the results of calculating maps with truncated Fourier summations (unavoidably), and, consequently, be more obvious around a sharp feature such as an heavy atom metal center? The mathematic basis can be found here: http://en.wikipedia.org/wiki/Gibbs_phenomenon Wi

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Eleanor Dodson
There are tools out there that calculate such a map. REVISE is one - I guess i is in the list of CCP4 programs. i often do both maps independently and look at them for common peaks The trouble is that dispersive differences are often less reliable than the anomalous ones.. Eleanor 07/06/20

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Ethan Merritt
On Wednesday, July 06, 2011 10:36:20 am Jacob Keller wrote: > > That would be an approximation of the map it seems you actually want, > > which would use the F_A amplitude terms from MAD analysis together > > with your current model phases rather than the MAD phase estimates. > > You could, for exa

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Jacob Keller
> That would be an approximation of the map it seems you actually want, > which would use the F_A amplitude terms from MAD analysis together > with your current model phases rather than the MAD phase estimates. > You could, for example, use CAD to merge the FA column output by > hkl2map with the ph

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Ethan Merritt
On Wednesday, July 06, 2011 09:46:14 am Jacob Keller wrote: > Dear Crystallographers, > > it seems to me that for clearly identifying/characterising anomalous > scatterers for a solved structure, one could make a map using two > datasets: one at the f" peak, one low energy remote. That would be

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-06 Thread Zbyszek Otwinowski
The question about Fourier transformation ripples has a straightforward answer in a fairly typical situation: A) data are collected to the resolution limit of diffraction, B) phases are uniform in quality across the resolution range, which is equivalent to R-free being uniform with respect to resol

Re: [ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Murray, James W
Dear all, The following paper describes 'element specific maps', calculated by collecting data immediately above and below an absorption edge. http://journals.iucr.org/d/issues/2005/05/00/he5321/index.html I have used this technique, and it works very well. If anyone is interested I have a s

[ccp4bb] Map Using Both Bijvoet and Dispersive Differences with Model Phases

2011-07-06 Thread Jacob Keller
Dear Crystallographers, it seems to me that for clearly identifying/characterising anomalous scatterers for a solved structure, one could make a map using two datasets: one at the f" peak, one low energy remote. One would then use the signal both from the Bijvoet differences in the peak dataset pl

[ccp4bb] FW: Three Nobel Laureates and other famous scientists in a Symposium in Florence (Sept. 23rd 2011) devoted to the chemistry for Life and Health

2011-07-06 Thread Scapin, Giovanna
From: Giovanna Scapin [mailto:scaping10...@yahoo.com] Sent: Wednesday, July 06, 2011 11:08 AM To: Scapin, Giovanna Subject: Fw: Three Nobel Laureates and other famous scientists in a Symposium in Florence (Sept. 23rd 2011) devoted to the chemistry for Life and He

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-06 Thread Jim Pflugrath
I would be very careful about any bond to As. I would imagine such bonds would be very susceptible to radiolysis with typical radiation used in the diffraction data collection. Have you performed some diffraction experiments of various time lengths (or flux) and seen what happens around this

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-06 Thread David Schuller
I note that all three of those atoms should have anomalous scattering and should show up as peaks in anomalous Fourier maps if you collected data carefully enough at multiple wavelengths. The As K edge is 1.04 A, which is easily within reach of most MAD synchrotron beamlines. The Mo peaks are out o

Re: [ccp4bb] Strange density in Arg

2011-07-06 Thread Eleanor Dodson
On 07/04/2011 04:24 PM, ruheng wrote: > > Dear all, > > Recently we are working on an archaebacteria protein which was expressed and > purified from E.coli by conventional procedures. After we solved the > structure, we found that there is an extra density in one of the argninine as > shown in

[ccp4bb] Plain‐text posting (was: Re: [ccp4bb] APBS)

2011-07-06 Thread Ian Clifton
Tim Gruene writes: > [summer break flame] > I'm sure there are a lot more computer admins than crystallographers who > prefer high-tech over fancyness - aka outlook usually marking my signed(!) > emails as spam ;-) > > And, yes, I know that both thunderbird/enigmail and kmail combine both very >

[ccp4bb] How to evaluate Fourier transform ripples

2011-07-06 Thread conan仙人指路
Dear All, Hi. I was asked in a manuscript revision to discuss about the possible effects of Fourier transformation ripples on the crystallographic results. Specifically, the reviewers question whether ripples may affect on the electron density around heavy metal center which has a Mo-S-

Re: [ccp4bb] APBS

2011-07-06 Thread Tim Gruene
[summer break flame] I'm sure there are a lot more computer admins than crystallographers who prefer high-tech over fancyness - aka outlook usually marking my signed(!) emails as spam ;-) And, yes, I know that both thunderbird/enigmail and kmail combine both very elegantly, but with mutt I can sim

Re: [ccp4bb] APBS

2011-07-06 Thread Boaz Shaanan
Hi Tim, Sure, does this look better? Actually, the choice is mine (although the default which I prefer, honestly, is HTML). Cheers, Boaz Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel E-mail: bshaa...@bg

Re: [ccp4bb] APBS

2011-07-06 Thread Flip Hoedemaeker
Leave it to the crystallographers to be the last on the Planet with text-only email readers Just before the ccp4bb will migrate to google+ :) Flip Op 7/6/2011 10:27, Tim Gruene schreef: Dear Boaz (and others) it immensly improves readability of your emails if you can ask your email clien

Re: [ccp4bb] APBS

2011-07-06 Thread Tim Gruene
Dear Boaz (and others) it immensly improves readability of your emails if you can ask your email client to also include a plain text version of your email on top of the html-version ;-) Cheers, Tim On Tue, Jul 05, 2011 at 05:55:28PM +, Boaz Shaanan wrote: > > > > > > > Hi, > > > The