Re: [ccp4bb] Partially occupied C-terminus

2019-01-18 Thread Norbert Straeter
Dear Lea and Andreas, given the excellent resolution, it might be possible to check the densities to decide if hydrolysis is the more likely cause. If the negative density starts more or less sharply after the C-terminal carboxylate group of the cleaved terminus (i.e. after the peptide nitrogen

Re: [ccp4bb] unmodeled blobs

2019-01-18 Thread Pearce, N.M. (Nick)
Hi, I think it's unlikely to be “just one” molecule — It’s much more likely an average over multiple states in the crystal (i.e. that site is disordered). Therefore, IMHO, modelling anything more than a couple of waters is highly misleading to anyone interpreting your model afterwards. If you d

[ccp4bb] Structural Biologist for Malaria

2019-01-18 Thread Wai-Hong Tham
https://www.wehi.edu.au/postdoctoral-fellow-tham-laboratory An opportunity exists for a Postdoctoral Fellow to join the Infection and Immunity Division at the Walter and Eliza Hall Institute to study the molecular events that occur during malaria parasite entry into human red blood cells and to

[ccp4bb] Open position Structural Biology

2019-01-18 Thread Joris MESSENS
Dear structural biology friends, I would like to let you know that I have an open position in my lab for a postdoctoral researcher. Please find the vacancy attached. Kind regards, Joris Prof. dr. Joris Messens | Group

Re: [ccp4bb] covalent link to aa

2019-01-18 Thread Paul Emsley
On 15/01/2019 20:49, Markus Heckmann wrote: I have a structure where CYS is bound to OCA (octanoic acid). I started with Jligand and created a CYS-OCA covalent link. It then output a CIF file (verified looks OK). Add the LINK record to PDB file: LINK SG CYS A 161 C1 OC

[ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread Aaron Finke
Dear CCP4ites, Is anyone aware of online repositories that will store huge sets of raw data (>100 GB)? I’m aware of Zenodo and SBGrid, but Zenodo’s limit is typically 50 GB and their absolute limit is 100 GB. SBGrid has yet to respond to my emails. I could host them myself, but the involuntary

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread graeme.win...@diamond.ac.uk
Hi Aaron I would guess most places would start to want $$ for storing multiples of 100 GB Google, Amazon, Microsoft all offer this kind of thing. Getting the data in and out can be slow, and I would expect as the data size tends towards big and the time tends to a long time it would be comparab

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread Andreas Förster
Hi Aaron, can you slice your data and then link to the bits? We're currently trying to find out what "unlimited Google Drive storage" means by uploading pi in chunks of 70 GB or so. All best. Andreas On Fri, Jan 18, 2019 at 4:31 PM Aaron Finke wrote: > Dear CCP4ites, > > Is anyone aware o

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread Thomas White
Hi, > Is anyone aware of online repositories that will store huge sets of > raw data (>100 GB)? I’m aware of Zenodo and SBGrid, but Zenodo’s > limit is typically 50 GB and their absolute limit is 100 GB. SBGrid > has yet to respond to my emails. The Coherent X-ray Imaging Data Bank may be appropr

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread Herbert J. Bernstein
The zenodo policies seem to the most workable as a start. I would suggest contacting them for the cases that go over 50GB, but at worst splitting into 50GB chunks. -- Herbert On Fri, Jan 18, 2019 at 10:49 AM Andreas Förster < andreas.foers...@dectris.com> wrote: > Hi Aaron, > > can you slice yo

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread Aaron Finke
This is what Zenodo emailed me: "By default, we provide a one-time quota increase up to 100GB for a dataset that will be cited from a peer-reviewed article. Zenodo is a free-to-use service, an in order to keep it this way, we have to restrict the incoming data volume rate as very large datasets

Re: [ccp4bb] Open Access Repositories for Big Data?

2019-01-18 Thread John R Helliwell
Dear Aaron, I think that the Zenodo limit is as their email to you states, per dataset cited from an article ie equals one doi. I recall that at International Data Week in Denver 2016 I mentioned in open discussion at the session on data repositories the zenodo limit per dataset of 5 Gbytes and