Re: [ccp4bb] [Fwd: Re: [ccp4bb] FW: New ligand 3-letter code (help-7071)]

2015-06-24 Thread Ian Tickle
Hi Ben From discussions we have had with PDBe they consider tautomers to be different compounds (just as stereoisomers would be considered to be different compounds), since they require different restraint dictionaries, so each tautomer that was observed would require a unique 3-lettter code. Of

[ccp4bb] Last 2 updates - aimless and scala

2015-06-24 Thread Joel Tyndall
Hi folkd, We have just collected some data and was busy processing and ran aimless having updated to the latest versions (upgrades 10 and 11 I think). Both aimless and then scala stops/fails almost immediately without writing any log files etc. I tried running the same unmerged mtz on an older

Re: [ccp4bb] [Fwd: Re: [ccp4bb] FW: New ligand 3-letter code (help-7071)]

2015-06-24 Thread Ben Bax
Another major problem with the PDB is that it does not seem to believe in the existence of different tautomers or protonation states. For example the ATP analogue AMPPNP can have the nitrogen between the beta and gamma phosphates protonated (-P-NH-P) or unprotonated (P-N=P), and there are well

Re: [ccp4bb] Last 2 updates - aimless and scala

2015-06-24 Thread Phil Evans
It's hard to know without more information. If there really is no log file, then that suggests the job hasn't even started, so maybe something wrong with the ccp4i interface Which task were you using? 1. Symmetry, Scale, Merge (Aimless), the recommended one, or 2. Find Symmetry, Scale and

[ccp4bb] Several postdoctoral positions (max 9) at Umeå University, Sweden

2015-06-24 Thread Elisabeth Sauer-Eriksson
Please note the opening for post-doctor positions at UCMR, Umeå University. Best wishes Elisabeth Sauer-Eriksson - Postdoctoral Research Opportunities in Infection Biology and Molecular Infection Medicine at Umeå University, Sweden Deadline:

Re: [ccp4bb] [Fwd: Re: [ccp4bb] FW: New ligand 3-letter code (help-7071)]

2015-06-24 Thread Miri Hirshberg
Good afternoon both, there is also the issue of inconsistency of presentation. For example, Lysine, that is L-Lysine (LYS) is protonated on the side chain nitrogen (NZ), whiles as D-lysine (DLY) is not. i.e. you have NZ(HZ1, HZ2) for DLY, and NZ(HZ1, HZ2, HZ3) for LYS Miri On Wed, 2015-06-24

Re: [ccp4bb] references on application of broad specificity of enzyme

2015-06-24 Thread Shane Caldwell
Hi Sreetama, It's very hard for anyone to help you out without more specific information. A quick google gets me a couple of potentially relevant hits: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3595323/ http://www.ncbi.nlm.nih.gov/pubmed/8650159 http://www.ncbi.nlm.nih.gov/pubmed/10218107

[ccp4bb] Request

2015-06-24 Thread Neeraj Kr. Mishra
Hello BBians, sorry for the off-topic question. I have plasmid which possess the precision protease site to get rid of GST tag. Does anybody have precision protease plasmid. If someone has please share with me. I will be very thankful for you. Neeraj -- = Neeraj Kr.