[ccp4bb] Application Scientist for Rigaku Europe

2007-04-05 Thread Conn Mallett
Application Scientist for Rigaku Europe Rigaku Europe is seeking a crystallographer to join our UK-based staff. The successful candidate will join the world’s leading provider of analytical X-ray equipment to facilitate communication with our expanding small molecule crystallography user group

[ccp4bb] SUMMARY: References for 3D structures of covalent complexes

2007-04-05 Thread Lionel Mourey
Dear colleagues, Thanks to all who replied to my question. Among the most helpful answers was the one from Ralf W. Grosse-Kunstleve who carried out Protein Data Bank searches (see below). Best regards, Lionel Original posting I would be very interested and much grateful having references

[ccp4bb] 3 RA posts in sunny newcastle

2007-04-05 Thread R. J. Lewis
Dear all There is a 3-year BBSRC-funded post doc position available in my lab for a crystallographer with interest and experience of protein complexes. This post is part of a larger, pan-European partnership using a 'systems' approach to studying the transition from vegetative growth into station

[ccp4bb] Crystallography Position at Sareum Limited

2007-04-05 Thread Philip Leonard
X-ray Crystallographer Sareum is a Structure-based Drug Discovery company, based in Cambridge UK, developing therapies for unmet medical need in cancer. By joining Sareum you will become part of a fast growing research company with the opportunity not only to build a well valued

[ccp4bb] Possible future directions for CIF

2007-04-05 Thread Louise Jones
Posted by request from COMCIFS for the information of software developers interested in possible future directions for CIF. - Adoption of a next generation dictionary definition language: DDLm -

[ccp4bb] Post-doctoral position available

2007-04-05 Thread David Mueller
A 4 year NIH funded post-doctoral position is available for studies on the yeast F1 ATPase. Years 1 and 2 are at Oxford University entailing single molecule studies. Years 3 and 4 are at Rosalind Franklin University in N. Chicago using X-ray crystallography to solve structures of mutant forms of

Re: [ccp4bb] Summary - Valid to stop Refmac after TLS refinement?

2007-04-05 Thread Ian Tickle
Hi Bernhard This subject has indeed come up repeatedly and it has never in my view been clearly explained why the optimal RMS(calc-target) geometry value (i.e. bond length, bond angle etc.) in restrained refinements must always be <= RMS(obs-mean(obs)) = SD(obs) from unrestrained refinements, assu

[ccp4bb] antibody refinement in REFMAC with Kabat numbering

2007-04-05 Thread John Pak
Hi all. I'm currently refining an Fab structure. All was going reasonably well until I renumbered the PDB according to the Kabat numbering convention. After which, REFMAC does not refine the inserted residues properly (ie. residues 82A, 82B, 100A, 100B, 100C, etc.). It refines these re

[ccp4bb] Summary: Multiple nucleation.

2007-04-05 Thread Jobichen Chacko
Hai All, Thanks for all the good suggestions. These are the ideas I received . Growing crystals at different temperature, 4 C, 15C,21C and 10C. Add glycerol or ethylene glycol - set a screen with your condition as basis, and % EG/glycerol across - from 1% to 15% in suitable increments Find additiv

[ccp4bb]

2007-04-05 Thread Klaus Fütterer
I'm searching for examples of protein structures with a bound palladium ion. A ligand search on RCSB returns only a single structure (1KS4). Hard to believe that there should not be more examples out there. Does anybody know of any examples off hand? Klaus ---

Re: [ccp4bb] antibody refinement in REFMAC with Kabat numbering

2007-04-05 Thread Bernhard Rupp
A common lament on Kabat fabs. You need to modify the LINK statement for this purpose for the residues in question. Read the REFMAC log and PDB and you will see that it recognized the link but still did not use it. The correct format for the link statement needs the 'gap' in the pdb file refmac

Re: [ccp4bb] antibody refinement in REFMAC with Kabat numbering

2007-04-05 Thread John Pak
Thank you for the replies everyone. I ended up removing NCS in refmac, and that seems to have corrected the problem. Now the inserted residues (100A, 100B, etc) seem to have refined properly, so I guess it was an NCS issue trying to put all the similarily labelled residues to the same spot.

Re: [ccp4bb] antibody refinement in REFMAC with Kabat numbering

2007-04-05 Thread Garib Murshudov
It looks like a bug. Insertion code should have been used in NCS restraint definitions. It seems it does not. I will try to fix it asap. Insertions are usually no problem. Problems arise when you have deletions (i.e. residue numbering is not sequential). Then you need to use LINK record with