Re: [ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread Gloria Borgstahl
Actually we don't declare anything to TSA, Jahaun just carries them in his carryon and it is fine. Easy peasy? On Wed, Feb 19, 2020 at 3:48 PM < 0c2488af9525-dmarc-requ...@jiscmail.ac.uk> wrote: > > ... and don't say you're travelling with heavy water! > > Jon Cooper > > On 19 Feb 2020 17:1

[ccp4bb] Secondary structure prediction for billions of sequences ?

2020-02-19 Thread hari jayaram
Hi all It’s been a while since I posted on this group so apologies for a slightly tangential, non CCP4 question. I wanted to get secondary structure predictions for designing a library of 50-100 amino acid peptides. The library could get very large ( 10^9) and I was wondering if there is a way to

Re: [ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread 00000c2488af9525-dmarc-request
... and don't say you're travelling with heavy water!Jon CooperOn 19 Feb 2020 17:12, "Azadmanesh, Jahaun" wrote: Hello, I have traveled to a neutron beamline ~6 times over the past several years. I have had awful luck shipping crystals, so I decided to hand-carry and I found this best.

[ccp4bb] Postdoctoral Fellow Position at University of Texas Health Science Center San Antonio

2020-02-19 Thread Yogesh Gupta
The laboratory of Dr. Yogesh Gupta at University of Texas Health Science Center in San Antonio (UT Health San Antonio™) is seeking a highly motivated and enthusiastic Postdoctoral Fellow to study protein-nucleic acid interactions in post-transcriptional gene regulation and chromatin biology. We com

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread Kay Diederichs
Hi David, raising the 99*99 limit does not yet appear to be needed with a single such machine - you'd have better performance by running XDS.INP with e.g. MAXIMUM_NUMBER_OF_JOBS=4! number of processes spawned MAXIMUM_NUMBER_OF_PROCESSORS=32 ! number of threads Other combin

Re: [ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread Azadmanesh, Jahaun
Hello, I have traveled to a neutron beamline ~6 times over the past several years. I have had awful luck shipping crystals, so I decided to hand-carry and I found this best. I'm not sure what conditions you plan to shoot your crystals. I mount my crystals in a sturdy quartz capillary (from vi

[ccp4bb] Berkeley Lab Exascale Computational Crystallographer

2020-02-19 Thread Nicholas Sauter
Discover your future at Berkeley Lab! Berkeley Lab’s Molecular Biophysics & Integrated Bioimaging Division ( https://biosciences.lbl.gov/divisions/mbib/) has an opening for an Exascale Computational Crystallographer Project Scientist. The Project Scientist, with a strong interest in high-performa

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread Soisson, Stephen M
We are doing more and more large sets of fragment and other ligand screening by x-ray these days, sometimes with the good folks at Diamond, sometimes elsewhere. I only see this trend increasing (at least for us) in the future as beamlines get even brighter and these types of screens can be don

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread Frank Von Delft
Since Kay asks: Do all of us really want and need to collect from thousands of crystals every synchrotron day? Are all of us really producing that many crystals? Who is? I can't help to respond: even if not "all of us", we certainly are! https://www.diamond.ac.uk/Instruments/Mx/Fragment-Scr

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread David Schuller
Thank you for the info. Another of the Threadripper 3xxx series, the 3990X has 64 cores for 128 threads, so perhaps it is time to raise that 99*99 limit in XDS. On 2020-02-19 07:21, Kay Diederichs wrote: Dear Ana, it is easy to ask the question (and I've been asked several times), but some

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread Kay Diederichs
Dear Ana, it is easy to ask the question (and I've been asked several times), but somewhat difficult to answer. To add to Graeme's excellent explanations: - all developers of MX processing software have seriously considered to implement their algorithms on GPUs, and have decided that the effort

Re: [ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread CCP4BB
Hi Back in the days when I worked with extremely oxygen and moisture sensitive organometallics (some were pyrophoric given a sniff of oxygen...) I sealed the crystals in capillaries under an argon atmosphere. The huge advantage of this over shipping cryocooled crystals is that they can be packa

Re: [ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread Steiner, Roberto
Dear Stephen I guess the first thing to understand is whether you have a RT or cryo NMX planned. In my personal experience the transition from RT to cryo NMX is not necessarily straightforward. If you (and the beam line scientist) are sure that cryocooled xtals will give you an experiment then

Re: [ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread John R Helliwell
Dear Stephen, A particularly well informed advisor would be your likely collaborator, your neutron facility scientist. Anyway please do read section 5 of https://onlinelibrary.wiley.com/iucr/doi/10.1107/S0907444905001368 Best wishes, John Emeritus Professor John R Helliwell DSc > On 19 Feb 2

[ccp4bb] Shipping samples for neutron diffraction

2020-02-19 Thread stephen.c...@rc-harwell.ac.uk
Dear CCP4 community, I have an impending trip to a neutron source and was wondering how people tend to ship their samples prior to beam time? Is sending something frozen best or is sealed in a capillary more sensible or is there another better way? One caveat is that ideally my sample should

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Folks, To clarify following a couple of questions re: sizes of Eiger data sets Sparsely measured Eiger data compress very well indeed - I have seen cases where the compressed data are around 100 kB / frame for 18 megapixels The issue I was addressing below is that the pixels stored in RAM are t

[ccp4bb] Post doc position in Oulu

2020-02-19 Thread Peppi Karppinen
Dear all, There is an opening for a post doc with experience in recombinant protein production and purification, enzyme kinetic analyses and structural biology (crystallization, cryoEM) in our group in University of Oulu, Finland. Our research focuses on the enzyme family of 2-oxoglutarate-dep

Re: [ccp4bb] MX data processing with GPUs??

2020-02-19 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Dear Ana, To follow up on the contributions from others, there are some particular annoyances with MX processing which differentiate it from other “big data” or imaging problems. In tomographic reconstruction you have a big block of data which needs to (as a simplistic approximation) be transf