[ccp4bb] Pan-structural biology sample prep workshop at ACA

2023-06-16 Thread Christina Zimanyi
Dear All, We wanted to bring your attention to our workshop at the upcoming ACA annual meeting on Sample Attributes for Multiple-techniques and Principal Requirements for Experiments in Pan-structural biology - SAMPREP (https://www.acameeting.com/workshop2-sam23) This one-day workshop will

Re: [ccp4bb] Save the dates: CCP4-BCA Summer School in York 19-25 August 2023

2023-06-16 Thread Johan Turkenburg
Dear All, Registration for the 2023 Summer School in York is now open, see the link on the website at https://www.ccp4.ac.uk/schools/ccp4-summer-school/index.php As you will see the BBSRC is generously funding fees for up to 10 students, while the BCA is also providing some bursaries. And there

Re: [ccp4bb] Adding metal ions

2023-06-16 Thread Artem Evdokimov
Take a protein structure with waters, replace surface waters with Cu++ and run some very basic MD to optimize distances. Many of the atoms will move since Cu++ will find itself in an 'unfriendly' environment, as always caveat emptor :) Artem - Cosmic Cats approve of this message On Fri, Jun

Re: [ccp4bb] Command line use of Indexing reference mtz and autosetting of resolution limits to a specific I/sigI minimum.

2023-06-16 Thread Phil Evans
Thinking further about this, Aimless essentially would need to be run twice to do automatic resolution cutoff. I could make it an internal loop to essentially it twice, I suppose. But in I2 my preferred method is to use the “information content” from Phaser as the metric for resolution Phil >

[ccp4bb] CCPBioSim Industry Talk - online

2023-06-16 Thread Sarah Fegan - STFC UKRI
Hi all, Our next industry talk is coming up soon - Wednesday 28 June 2023 at 2pm UK time. This online talk by Antonija Kuzmanic from Schrodinger will cover protein-ligand structures and drug design along with her experiences developing a career in industry. Please visit

Re: [ccp4bb] Adding metal ions

2023-06-16 Thread Krieger, James M
Charmm-gui can add copper ions and lots of other ones. They seem to have removed the option of adding specific ions by numbers and instead give a box for concentration and an option to check how many there are. This depends a lot on the size of the box around the protein and you can maybe do a

[ccp4bb] Fwd: Position open in the HILIFE Instruct-FI cryoEM unit for a research technician - please distribute

2023-06-16 Thread Kajander, Tommi A
Daer All, FYI, we have a job opening in CryoEM for research technician in Helsinki. Best, Tommi Tommi Kajander, Ph.D. Head of Unit, Protein crystallisation INSTRUCT-HiLIFE Institute of Biotechnology University of Helsinki Viikinkaari 1 (P.O. Box 65) 00014 Helsinki, Finland p. +358-50-4480991

[ccp4bb] Command line use of Indexing reference mtz and autosetting of resolution limits to a specific I/sigI minimum.

2023-06-16 Thread Nichols, Charlie
Hi, I want to reprocess a large batch of mtz files from Dials using Aimless and cut the resolution so the outer-shell I/sigI is >=1.0 I also want them to be consistently indexed so want to specify 'Match index to reference' and provide a reference mtz with IMEAN used as the label for index