Re: [ccp4bb] high Rwork / Rfree after MR

2014-02-05 Thread Kay Diederichs
Dear Shanti Pal Gangwar, based on the information you give, this does not sound like solved structure to me. By the way, the ACA conference at the end of May will feature a session data processing with the pros, where difficult projects will be analyzed, and hopefully structures like this

[ccp4bb] Summer Student Placements @Diamond

2014-02-05 Thread Alun Ashton
Dear All, I would be grateful if you could bring the enclosed/linked opportunity to the attention of any suitable candidates in your institutions. Please also encourage them to look at all the categories e.g. the computing category is a bit of a misleading label (that might change soon). The

Re: [ccp4bb] off-topic: bug busting

2014-02-05 Thread David Blum
Dear Phoebe, We have a constant systems homogenizer that we use routinely as a service for researchers here at UGA. It is really easy to use and gets up to high pressure (40k psi) so you can lyse plant cells or other difficult to lyse cell types. You just pour/pump your resuspended cells, as low

[ccp4bb] no link_id

2014-02-05 Thread Ronnie
I am asking this question on behalf of a friend: -Thanks! Hi All - I am working at small biotech.  We have minimal budget for software, only CCP4 and Coot.  We have a ligand that binds covalently to cysteine.  I define the parameter file using Prodrg in CCP4 to get drug.cif file and then make a

[ccp4bb] CeBEM/CCP4 South American School in Macromolecular Crystallography - Final week for applications

2014-02-05 Thread Ronan Keegan
Dear Colleagues, This is a reminder about the second CeBEM/CCP4 South American School in Macromolecular Crystallography. The closing date for applications is Monday the 10th of February. This year's school will take place at Sao Carlos University in Brazil. Full details including the

Re: [ccp4bb] no link_id

2014-02-05 Thread Matthew Franklin
Hi Ronnie - Refmac has done the job for you (or for your friend). The Refmac log file says that Refmac has created a file called .cif (the exact name varies). You should open up that file and inspect it; it will be Refmac's best guess about the geometry of that link. I usually specify

Re: [ccp4bb] no link_id

2014-02-05 Thread Garib Murshudov
If there is a covalent link between CYS and UNK then it is better to create that using jligand from ccp4. There are nice tutorials designed by Andrey Lebedev. Tutorials are on this site: http://www.ysbl.york.ac.uk/mxstat/JLigand/ Regards Garib On 5 Feb 2014, at 15:59, Ronnie

Re: [ccp4bb] off-topic: bug busting

2014-02-05 Thread Michael C. Wiener
Interesting 'off-topic' thread. I'm a rather long-time user of Microfluidics cell disruptors (for E. coli or P. pastoris or S. ceresvisiae), and a shared-use M110-P Plug and Play is used by most of the membrane-heads at my place. I've generally been happy (or at least not unhappy) with it.

Re: [ccp4bb] off-topic: bug busting

2014-02-05 Thread Bosch, Juergen
If heat is a concern, you can place your Emulsiflex into a bin with lots of ice. We have the version with cooling after lysis, but if you are paranoid you can cool the whole thing. It has the footprint of a 15” MacBook Pro but it’s way more expensive than that :-) Jürgen

[ccp4bb] Computational Crystallography Newsletter - Volume 5, Number 1

2014-02-05 Thread Nigel Moriarty
Dear Colleagues, I am pleased to announce the publication of the latest issue of the Computational Crystallography Newsletter: http://www.phenix-online.org/newsletter/ A listing of the articles and short communications is given below. Please note that the newsletter accepts articles of a

[ccp4bb] Method to calculate/measure the mean solvent electron density calculated from the crystallization conditions?

2014-02-05 Thread Joseph Noel
Dear All, Is there a way or program that is good at providing a solid estimate of F000 using the standard mean protein electron density of 0.433 e/A**3 and a mean solvent electron density calculated from the crystallization conditions? I am wondering how the latter might affect F000 if the

Re: [ccp4bb] off-topic: bug busting

2014-02-05 Thread Michael C. Wiener
We always have used ice with the Microfluidics disruptor. We also, on occasion, monitor the temperature of the process stream. I'm not convinced, at all, that there is actually any problem with heating, but I thought it reasonable to put the query out there. Thanks to all who emailed me. -MW

[ccp4bb] N-linked glycans mediate inter-molecular protein-protein interactions

2014-02-05 Thread Gmail
Dear colleagues, I am looking for structures of protein complexes in which N-linked glycans mediate inter-molecular protein-protein interactions. Can anyone point me in the right direction? Thanks! Tianyu Gmail via foxmail

Re: [ccp4bb] Method to calculate/measure the mean solvent electron density calculated from the crystallization conditions?

2014-02-05 Thread Michael C. Wiener
Starting with the density (or specific volume) of water, you can obtain rho(water)=0.33 e-/A^3. It's a nifty little bit of arithmetic and dimensional analysis. -MW Michael C. Wiener, Ph.D. Professor Department of Molecular Physiology and Biological Physics University of Virginia PO Box

Re: [ccp4bb] N-linked glycans mediate inter-molecular protein-protein interactions

2014-02-05 Thread Savvas Savvides
Dear Tianyu, I have found the recent review by: Nagae and Yamaguchi in Int. J. Mol. Sci. 2012, 13, 8398-8429; doi:10.3390/ijms13078398 quite a good starting point. best Savvas On 05 Feb 2014, at 19:53, Gmail adams.wan...@gmail.com wrote: Dear colleagues, I am looking for structures of

Re: [ccp4bb] no link_id

2014-02-05 Thread Robbie Joosten
Just to add to Matthew's good advice, UNK is the standard residue name for unidentified amino acids. Using it for your compound may cause conflicts in other programs such as COOT. Cheers, Robbie Sent from my Windows Phone Van: Matthew Franklin Verzonden:

Re: [ccp4bb] off-topic: bug busting

2014-02-05 Thread Adam Heikal
Dear all, Our lab is predominantly interested in membrane proteins and currently uses a Constant Systems device for E coli hooked up to a cooling unit which pumps 4C water around the outside of the main chamber and keeps the sample cool even when using large volumes. This works really well for

Re: [ccp4bb] no link_id

2014-02-05 Thread Engin Özkan
UNL is for unknown ligand, while UNX is for unknown atom/ion. And as Robbie said, UNK implies an amino acid of unknown identity. http://www.wwpdb.org/documentation/format32/sect4.html On 2/5/14, 1:38 PM, Robbie Joosten wrote: Just to add to Matthew's good advice, UNK is the standard residue

[ccp4bb] Position in Chemical and systems biology in Oslo

2014-02-05 Thread jens Preben Morth
Dear CCP4bb please forward to candidates that might be interested http://uio.easycruit.com/vacancy/1125923/70931?iso=gb best Preben -- J. Preben Morth, Ph.D Group Leader Membrane Transport Group Nordic EMBL Partnership Centre for Molecular Medicine Norway (NCMM) University of Oslo P.O.Box 1137

[ccp4bb] Murnau conference on structural biology, Sept 10-13

2014-02-05 Thread Clemens Steegborn
Dear colleagues, We'd like to bring to your attention this year's 5th Murnau conference on structural biology. This biennial structural biology meeting takes place in Murnau, a picturesque village at one of the lakes south from Munich, Germany. The meeting this year will be held from Sept

[ccp4bb] Glycosylation in Gram-positive bacteria such as bacillus and paenibacillus

2014-02-05 Thread Yong-Fu Li
Colleagues, Many bacilli are known to have S-layer proteins outlining their surface and such proteins are known to be glycosylated. I have a few questions below: 1) What's the signature motif of such glycosylation and what pathway is involved? 2) Do you know any experts in this area, esp. in

[ccp4bb] American Crystallographic Association - invitation to submit an abstract

2014-02-05 Thread Stojanoff, Vivian
We invite you to submit an abstract to the Wavelengths and Particles as Tools in Structural Analyses session scheduled May 26, 2014, Monday morning during the ACA meeting in Albuquerque. The focus will be on new applications and methods in X-ray and/or neutron crystallography that explore

[ccp4bb] ACA 2014, Albuquerque: invitation to submit abstracts to Opportunities in structural biology with new light sources session

2014-02-05 Thread van den Bedem, Henry
On behalf of Soichi Wakatsuki: Dear all We would like to invite you submit abstract to the structural biology session: Opportunities in structural biology with new light sources scheduled from 1:30PM to 5:00PM on May 28, 2014 as part of the American Crystallography Association meeting in