Re: [ccp4bb] How to get PDB of small molecule which is not available in data base..??

2010-10-30 Thread Jürgen Bosch
Pubchem ? Hicup ? Prodrg ? Jürgen .. Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Phone: +1-410-614-4742 Lab: +1-410-

[ccp4bb] How to get PDB of small molecule which is not available in data base..??

2010-10-30 Thread Hussain Bhukyagps
Hi all.., How to get a PDB of small molecule which is not available in data base..?? is there any server that provides a area where in we can do a chemdraw and get the 3D picture of it and also PDB format plz help. Thank you, Regards, Hussey

Re: [ccp4bb] DLS

2010-10-30 Thread Anastassis Perrakis
hear-hear wise words. may I add that if you are buying a DLS anyway, maybe consider getting a model which can also be connected online to an FPLC to do Static LS measurements, ... after all a DLS signal is basically an autocorrelation of the static signal over time ... which will tell you

Re: [ccp4bb] DLS

2010-10-30 Thread Van Den Berg, Bert
Hi Shukuri, If you're on a tight budget and you only want to use DLS to verify sample homogeneity I would save my money or use it for something else (a crystallization robot, for example). You definitely do NOT need DLS to solve crystal structures, including those of membrane proteins. Many mon

Re: [ccp4bb] DLS

2010-10-30 Thread Artem Evdokimov
I second the question of need: a decent PCR machine capable of 'thermofluor'-like experiments should cost around $34-$38K, which leaves about the same amount of $$ for a decent purification machine. One of the questions you have to figure out is: are you setting up a high-throughput lab or a regula

Re: [ccp4bb] DLS

2010-10-30 Thread Jürgen Bosch
instead of DLS you could also look into buying a fancy PCR machine ~30K where you can perform a) regular PCR b) quantitative PCR c) thermal stability tests for your protein Ericsson et al. Thermofluor-based high-throughput stability optimization of proteins for structural studies. Anal Biochem (

Re: [ccp4bb] Free R with doubled cell edge

2010-10-30 Thread Ethan Merritt
On Saturday, October 30, 2010, Boaz Shaanan wrote: > Hi, > > I'm not sure why you want to carry the free R reflections from the small cell > to the new cell. If it's the model bias vis-a vis the reflections > participating the refinement that you want to get rid of you can take another > route,

Re: [ccp4bb] DLS

2010-10-30 Thread Debasish Chattopadhyay
What is your question? Do you mean you are new to DLS or new to crystallography? Is it wise to spend your start-up funds in buying something (you know little about) for which you have to depend on the blog for major decisions rather than investing in something you know well and you can use immedi

Re: [ccp4bb] Free R with doubled cell edge

2010-10-30 Thread Boaz Shaanan
Hi, I'm not sure why you want to carry the free R reflections from the small cell to the new cell. If it's the model bias vis-a vis the reflections participating the refinement that you want to get rid of you can take another route, I think.  1) Select R-free set for the new cell (paying attenti

Re: [ccp4bb] Free R with doubled cell edge

2010-10-30 Thread Kay Diederichs
Hi Ed, in the new cell (long a axis), the reflections H K L are related by H=2*h K=k L=l to those of the old (short a) cell. I would expect that the R-factor of those H K L reflections with even H from the new crystal form is low (at least at low resolution) against the h k l reflections of t

Re: [ccp4bb] Help with model bias in merihedral twin + Refmac5

2010-10-30 Thread Colin Nave
Peter Yes, by "2Fo-Fc type maps " I was including the weighted maps you mention (which should be better). The main issue is whether 3mF(obs)-2DF(calc) and higher coefficients would be better for the twinned reflections Regards Colin From: CCP4 bulletin

Re: [ccp4bb] Strange spots

2010-10-30 Thread Felix Frolow
Fig from John (I have a copy of his book in the office and will see it only tomorrow) due to better quality makes it clear (at least for me) that we see the similar effect shown by David Goldstone. Dr Felix Frolow Professor of Structural Biology and Biotechnology Department of Molecular Micro

Re: [ccp4bb] Strange spots - In book of John Helliwell

2010-10-30 Thread Felix Frolow
I have seen such features myself from time to time on diffraction pictures recorded on X-ray films in the far past and was explaining them by the presence of electron diffraction as they resemble electron diffraction patterns. Source of focused electron beam during X-ray diffraction experiment is