Re: [ccp4bb] activation of thiol group

2010-03-29 Thread Ho Leung Ng
Hello Deepak, What pH are your crystals at? Also, you need to check whether your atomic arrangement has reasonable geometry for hydrogen bonding in addition to the interatomic distances. ho -- Date:Mon, 29 Mar 2010 12:11:59 +0800 From:Deepak Oswal Subj

Re: [ccp4bb] Fitting high resolution structures to low resolution map

2010-03-29 Thread Leiman Petr
If it is a _true_ 4.5 A resolution map, you should be able to build alpha-helices and beta strands (can buccaneer do that automatically in at 4.5A?) and then use these secondary structure elements to find your known structures. Foldhunter from EMAN should be able to build helices and strands au

[ccp4bb] Fitting high resolution structures to low resolution map

2010-03-29 Thread Peter Grey
Dear All, I have a crystal (not EM) density map of a very large complex at 4.5A resolution. I have pdb files for homologs of a few of the subunits of this huge complex. I would like to fit these homologs into the density. I have tried without success so far programs that handle phased molecular re

[ccp4bb] Fwd: Biophysical specialist scientist position. Laboratory of Molecular Biology, Cambridge, UK

2010-03-29 Thread Roger Williams
The Laboratory of Molecular Biology (LMB) in Cambridge, UK wishes to recruit an Investigator Scientist to support a range of collaborative projects involving biophysical methods for studying macromolecules and their interactions. The individual will also conduct workshops and informal tr

Re: [ccp4bb] Scaling does not work.

2010-03-29 Thread Graeme Winter
Hi Folks, I have seen this when you take data from XSCALE to merge in Scala - the former puts I's on the scale I=F^2 making for very large numbers. I typically "undo" this scaling factor using pointless -c and the "multiply" keyword. Multiply by 1/the value reported in XSCALE output. Pointless is

[ccp4bb] SUMMARY: N-term sequencing facility

2010-03-29 Thread Tim Keys
Thank you very much to everyone who replied! Below is a list of the labs and facilities. I received quotes ranging from 200-330 EURO, and 150-215 GPB for a 5 amino acid read. Better try your own luck with specific quotes.. Tim Dr Jeff N Keen Leeds University - Proteomics facility http://www.f

[ccp4bb] ERC funded Project Studentship in Structural Molecular Biology

2010-03-29 Thread Thomas Edwards
Dear Crystallographers... We have an EU funded studentship to study α-Helix Mimetics as Inhibitors of Protein-Protein Interactions Involved in Cancer Development and Progression. Please forward to anybody who may be interested. The purpose of this project is to develop a RULE-BASED APPROACH for

Re: [ccp4bb] activation of thiol group

2010-03-29 Thread Soisson, Stephen M
Not knowing more details about the enzyme, etc, makes this a little difficult. I would think you might need a more polarizing group nearby to shift the pKa. The first thing that jumps to mind for me is that the water molecule itself is what is activated in this case, making it nucleophilic. Ther

Re: [ccp4bb] TLS, NCS and refinement

2010-03-29 Thread Eleanor Dodson
Just some ideas. NCS usually good with 2.7A data, TLS only to be used when model is complete.. You say Matthews suggest 11 molecules, but you only find 6 - doesnt this mean you have a very high solvent content? I would check the MR carefully. How are the 6 molecules related - are there dimer