Re: [ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

2020-11-11 Thread Paulina Dominiak
Dear Kamil and Dimitris, I wonder what kind of scattering factors are mentioned below programs using for Rietfveld refinement? Are these from IT for electron scattering? Best, Paulina W dniu 12.11.2020 o 07:35, Dimitris Triandafillidis pisze: Dear Kamil, Since you have an initial model

Re: [ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

2020-11-11 Thread Dimitris Triandafillidis
Dear Kamil, Since you have an initial model that is presumably close to what you expect to find in your sample, then Rietveld refinement is the right choice. In cases where no initial model is available, other types of refinement are suitable, such as Pawley or Le Bail, which refine lattice and

[ccp4bb] CASP14 (Critical Assessment of protein Structure Prediction) Conference: Nov 30 - Dec 4

2020-11-11 Thread Andriy Kryshtafovych
Following ground-breaking developments in 2018 (CASP13), CASP14 will present another round of exciting progress in the field. The conference will be virtual and will run from November 30 through December 4, 2020. There will be a limited number of talks and discussions each day, lasting a

Re: [ccp4bb] (off-topic) beamline for XAFS

2020-11-11 Thread Jan Kern
Dear Banu, I would recommend looking also at SSRL beam line 7-3 and 9-3 as they are well set up for protein EXAFS. Greetings, Jan On Tue, Nov 10, 2020 at 11:03 AM PULSARSTRIAN wrote: > Dear all, > Sorry for the off topic. > Looking for suggestions on beamlines for XAFS on proteins

[ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

2020-11-11 Thread Kamil Krawczyk
Hello! First, apologies if the scope of the question is beyond that of the listserv - I was recommended this discussion page through a colleague. I am incredibly new to refinement, and have been trying to employ the use of Rietveld refinement to better determine the crystal structure of my

Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

2020-11-11 Thread Alwyn Jones
> On 11 Nov 2020, at 10:21, Antony Oliver wrote: > > Perhaps this is a little too soon, but does anyone know if the new M1 > system-on-a-chip will continue to run XQuartz/X11 + the CCP4 program suite + > other crystallography / EM software? A greater concern may be lack of support for

[ccp4bb] Help us help you: write support for Ultra-XChem beamline in Diamond-II

2020-11-11 Thread Frank von Delft
Dear all - please *help us help you*: * Some of you have used and even liked Diamond's XChem facility for crystal-based fragments screening. * Some of you have wanted to use it but didn't know how or didn't get time. * Lots and lots of you hope your crystallography will turn into

[ccp4bb] X-ray Crystallography position at Boehringer Ingelheim in Vienna

2020-11-11 Thread Jark Böttcher
Dear all, Boehringer Ingelheim is looking for an enthusiastic scientist in the field of protein crystallography. The candidate should complement our structural research team and share our ambition to drug the "big four" causes of cancer – RAS, P53, MYC and beta-Catenin.

Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

2020-11-11 Thread Harry Powell - CCP4BB
Hi To be fair to Apple, the original Rosetta that allowed Power PC executables to run on their Intel chipped computers worked really well. I still have a machine that can run Snow Leopard (OSX 10.6.8), which uses Rosetta to run a very old version of PPC MS Word. The main issue appears to be

Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

2020-11-11 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Hi Antony In theory (TM) things should just work with Rosetta 2 - how well they work is a matter for some debate and I think there will be a lot of eyes on non-Apple benchmarks of this system. I would guess though that it will be inevitable that we (DIALS, CCP4, the community, …) need to

[ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

2020-11-11 Thread Antony Oliver
Perhaps this is a little too soon, but does anyone know if the new M1 system-on-a-chip will continue to run XQuartz/X11 + the CCP4 program suite + other crystallography / EM software? Will CCP4 continue to support the platform? (a quick check of the GitHub page indicates that there is already

[ccp4bb] Postdoctoral position on bioinformatics in the microMX beamline at ALBA synchrotron

2020-11-11 Thread Judith Juanhuix
We are offering a postdoc position (2+3 years) within the XAIRA beamline group at the ALBA synchrotron to develop a powerful data analytics system that automatically pipeline and process the beamline data to biologically interpretable results. The beamline will deliver a X-ray beam in a spot