[ccp4bb] Postdoctoral position at the University of Toronto

2010-12-21 Thread Jinrong Min
A Post-doctoral position in chromatin structural biology is available in my group. My lab aims to characterize proteins and protein/DNA or RNA complexes by X-ray crystallography in combination with other biochemical and biophysical techniques. Applicants should have a Ph.D. in structural b

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread William G. Scott
On Dec 20, 2010, at 1:16 PM, jlliu liu wrote: > it is also within hydrogen bonding distance to the main > chain N of another protein residue. This also strongly suggests it is not Mg2+, which prefers hard ligands such as charged oxygen, rather than softer ligands like uncharged backbone nitroge

[ccp4bb] I am very sorry for trouble by sending picture,and won't do it again

2010-12-21 Thread
I am very sorry for trouble by sending picture,and won't do it again

Re: [ccp4bb] Bfactor is zero?

2010-12-21 Thread Joseph Cockburn
Hi, I saw the same thing once and the cause was that the crystal had been hideously over-exposed during data collection. As a result, essentially all the spots at lower than 2.5A resolution were overloaded. The Wilson plot was thus more or less flat at medium to high resolution and accordingly the

Re: [ccp4bb] AKTA Prime dead/delay volume...and a transmembrane protein...

2010-12-21 Thread Christian Roth
Hi Jim, If I remember correctly the delay volume from the pumps to the top of the column is roughly 8 ml for Äkta Purifier, Explorer and also Prime. The actual volume from the bottom of the column to the fractionator, or more important from the UV cell to the fractionator depends on the tubing

[ccp4bb] Postdoctoral position at LBNL -- Free electron laser software methods

2010-12-21 Thread Nicholas Sauter
The Lawrence Berkeley National Laboratory has an opportunity for a Computational Biologist Postdoctoral Fellow as part of a project that will involve writing the software to process X-ray diffraction patterns from protein crystals analyzed on the free-electron laser at Linac Coherent Light Source.

[ccp4bb] AKTA Prime dead/delay volume...and a transmembrane protein...

2010-12-21 Thread James Pauff
Hello all, Does anyone have a rough estimate (or has anyone actually determined) an average dead/delay volume between buffers run on an AKTA Prime FPLC? We are attempting to overexpress/isolate a smaller His-tagged transmembrane protein, and require running several detergent buffers in success

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Paula Salgado
Another option would be to collect data at the Mn K edge (1.89A) - at this wavelength Mg has a weak anomalous signal that you should still be able to detect. I've used Mn K edge to successfully distinguish between Mg, Mn and Ca ions as well as identify them as ions and not waters by looking at pea

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread John Bruning
Hi, I'm not sure if it has been mentioned yet, but you could take an experimental approach if you still have crystals. You could soak them with EDTA/EGTA and if the density disappears that is good evidence it was Mg (or other divalent cation), if not then putatively water. You could also soak wi

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Ibrahim Moustafa
I agree. It is very unlikely to be Magnesium ion; may be an ordered water! I'd recommend to have a look at the following paper which discusses the different properties of Mg2+, Mn2+, and Zn2+. Charles W. Bock, Amy Kaufman Katz, George D. Markham, and Jenny P. Glusker. Manganese as a replaceme

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Oganesyan, Vaheh
Using different web servers on your refined structure is good thing to do. But for distinguishing metal ion, specifically Mg, from water was done unambiguously before these programs existed. The simple rule is two fold: 1. distance; 2. coordination. For Mg ion distances are between 2 and 2.2 A and

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Ian Tickle
Yes the BV method relies on summing up the 'bond valence' contributions for each ligand co-ordinated to the metal, and comparing the result with the formal charge on the metal ion (e.g. +2 for Mg). This means that even if say one water that is present in the crystal is omitted from the calculation

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread George M. Sheldrick
You might also like to look at the paper "Is the bond-valence method able to identify metal ions in protein structures", Acta Cryst. D59 (2003) 32-37. In retrospect, the BV method is very good for identifying Mg2+ because it is almost always tightly octahedrally coordinated by oxygen atoms. For

Re: [ccp4bb] REFMAC 5.2.0019 question

2010-12-21 Thread Ian Tickle
I think it would be a lot easier to understand what's going on if you posted your actual scripts. Cheers -- Ian On Mon, Dec 20, 2010 at 6:11 PM, wrote: > Thanks Ian, but I was using the output from 2a for 2b running. Results are > still different between 2 and 1. More curious is more second qu

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Ian Tickle
Note that the original Nayal & Di Cera algorithm uses an older and less preferred version of the bond valence model and its associated parameters than current implementations of BV. The original WASP uses this formula: bond valence = (Rij/R0)^(-N) The most up-to-date BV parameter set (http://www

Re: [ccp4bb] If it is a new structure?

2010-12-21 Thread Sergii Buth
Dear CCP4 users, I would like to draw your attention to the topic "If it is a new structure?", which is one more case, when new community members were welcomed, and were "gently" explained about the rules of files sharing, as it is an evidence, that the rules about files sharing are not well

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Tim Gruene
[christmas flame] The 'hiding' only applies to Windows, and that's your own fault then... and your responsibility to look after it. And since attachments are deprecated on this list it further imposes no real problem at all. [/christmas flame] ;-> Tim On Tue, Dec 21, 2010 at 11:08:27AM +0100, V

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Vellieux Frederic
James Stroud wrote: On Dec 20, 2010, at 1:53 PM, Jacob Keller wrote: what is the .odp file extension? http://tinyurl.com/mjokqs A .odp file is an "open document presentation". It is the open version of a power point presentation. http://en.wikipedia.org/wiki/OpenDocument An .odp fi

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread James Stroud
On Dec 20, 2010, at 1:53 PM, Jacob Keller wrote: > what is the .odp file extension? http://tinyurl.com/mjokqs A .odp file is an "open document presentation". It is the open version of a power point presentation. http://en.wikipedia.org/wiki/OpenDocument An .odp file is an ISO standard--

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Weiergräber , Oliver H .
Hello, as to the WASP server: We found it to be very useful in the past, but the link is no longer functional! Is there any other address for accessing this server? Oliver PD Dr. Oliver H. Weiergräber Institut für Strukturbiologie und Biophysik

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread Robbie Joosten
You could also try the original WASP here (also for coloured Indo-dutch catholics): http://xray.bmc.uu.se/cgi-bin/gerard/rama_server.pl or you can use the latest WHAT_CHECK that also has an implementation of Nayal and Di Cera's algorithm. Cheers, Robbie > Date: Mon, 20 Dec 2010 22:59:53 +00