Re: [ccp4bb] one metalloid making multiple covalent bonds - generating library

Hi Thiyaga, Rather than compounds, you should define LINKs. You can do this in the CCP4 program jligand. You may also want to define angle restraints depending on your resolution. In Refmac you can do that as external restraints. A similar situation is described in this (http://journals.iucr.o

[ccp4bb] one metalloid making multiple covalent bonds - generating library

Dear Experts,I have a metalloid complex in a structure I am solving, where a single ion makes 3 covalent bonds to 3 different cysteine residues, at a bond length of 1.8 A. How to generate the monomer library for refinement? Leaving it without the bonds makes the SG atoms go farther than the requi

Re: [ccp4bb] Fwd: how to calculate a difference map between two heterodimers in heterotetrameric protein

Tricky - perhaps this could be viewed as "anti-averaging" methodologically. Use USF programs MAMA, IMP to generate a mask and optimize the NCS operator (or skip this step if you feel you know yours accurately) Use CCP4's MAPROT to rotate the map of one monomer onto the other Conceivably use U

Re: [ccp4bb] Fwd: how to calculate a difference map between two heterodimers in heterotetrameric protein

This would be pretty difficult, but you know in COOT you can overlap the maps for related chains / hetero dimers/ etc. ( Ask for NCS difference maps in the DRAW menu ] The matrix which converts one set of coordinates to the other is then applied to the electron density so you see the NCS relatd ma

[ccp4bb] Fwd: how to calculate a difference map between two heterodimers in heterotetrameric protein

Dear All, We are working on a tetrameric protein containing 2 heterodimers which are related to each other by 2 fold symmetry. There are difference at the active site between the two heterodimers in the crystals, and we would like to make a difference map to compare one heterodimer to the other.

[ccp4bb] Cold Spring Harbor Asia conference on Membrane Proteins: Structure & Function

*Membrane Proteins: Structure & Function* Suzhou, China. May 15-19, 2017 Organized by: *Martin Caffrey,* Trinity College Dublin, Ireland *Nancy Carrasco,* Yale University, USA *Tian-Le Xu,* Shanghai Jiao Tong University, China *Ming Zhou,* Baylor College of Medicine, USA We are please

[ccp4bb] PDRA position available in Leeds

Dear All, Can I please bring the PDRA opportunity that is available here in Leeds once more to your attention as the deadline for applications - 21st March 2017 is approaching. Funded by the BBSRC the position is available for an initial 2 year period, with the possibility of extending to 4 ye

[ccp4bb] refinement / modeling of partly mobile domain

Any hints on what might work for modeliing a domain that seems to be there visible in part and parly not? (half ofan Ig-domain) - presumably the other end of the domain has larger ensemble of coordinate postions (attached from one end to other part of the same molecule and neighbors in the crys

Re: [ccp4bb] Vacancy: structural biologist with cryo-EM expertise at GSK closing date 24th March

Apologies to you All. The email got copied to every one. In any case its a junk for rest of you. Kindly delete it, if you can. Best Regards Andy Anindito Sen. Ph.D > On Mar 10, 2017, at 9:17 PM, Vellieux Frédéric > wrote: > > Hello, > > I am not “Dr Chung” and I haven’t received anythin

Re: [ccp4bb] Vacancy: structural biologist with cryo-EM expertise at GSK closing date 24th March

Hello Dr. Chung, It was nice talking to you. I have submitted the application online. However I have not received any email conformation. In any case, I am attaching the screenshot of my submission below. Kindly acknowledge when you receive my application. Best Regards Andy Anindito Se

Re: [ccp4bb] xdscc12 Expires

Hi Kay Thank you very much ... xdscc12 is working now perfectly ... so xdsgui Best Carlos On 03/10/17 09:27, Kay Diederichs wrote: Hi Carlos, sorry - the problem should be fixed now.; pls download a fresh copy. Since I didn't find bugs for quite some time, the new binaries have no expira

[ccp4bb] 2 year BBSRC funded PDRA position at the University of Liverpool, UK

THE UNIVERSITY OF LIVERPOOL FACULTY OF HEALTH AND LIFE SCIENCES INSTITUTE OF INTEGRATIVE BIOLOGY DEPARTMENT OF BIOCHEMISTRY POSTDOCTORAL RESEARCH ASSOCIATE GRADE 7 £32,958 - £34,956 pa An exciting opportunity has emerged in the Molecular Biophysics group to work o

Re: [ccp4bb] xdscc12 Expires

Hi Carlos, sorry - the problem should be fixed now.; pls download a fresh copy. Since I didn't find bugs for quite some time, the new binaries have no expiration date. best wishes, Kay On Thu, 9 Mar 2017 21:18:12 +0100, Carlos CONTRERAS-MARTEL wrote: >Hi CCP4BB > >My XDSGUI is reporting :