Re: [ccp4bb] Help with One dimensional electron density calculation

2022-07-13 Thread Pavel Afonine
Hi Ravikumar, next nightly build of Phenix (dev-4661 and up, likely becomes available tomorrow) found in the usual place https://phenix-online.org/download/nightly_builds.cgi?show_all=1 will contain the new command line program called phenix.map_values_along_line. The program inputs the map (rea

Re: [ccp4bb] Help with One dimensional electron density calculation

2022-07-13 Thread Georg Mlynek
Dear Pavel, I guess you know that Billy made cctbx "available" on colab. So installing cctbx and python is not needed any more. https://github.com/phenix-project/Colabs/blob/main/Start_cctbx.ipynb There are also some descriptions of some modifications to the installation so that everything w

[ccp4bb] Postdoc and PDRA positions in enzyme cascades

2022-07-13 Thread Harmer, Nicholas
Dear all, I have a 21 month postdoc position and a 3.5 year PhD position available in my lab at the Living Systems Institute in Exeter, UK. These would be suitable for someone looking for an exciting project building enzyme cascades to produce novel chemicals. The full adverts are linked to bel

[ccp4bb] Drug Discovery Scientist opening Vanderbilt University

2022-07-13 Thread Harp, Joel M
Drug Discovery Scientist Position An opening is available in the drug discovery laboratory of Dr. Stephen Fesik for a candidate with experience in the field of protein x-ray crystallography or NMR. Responsibilities will include protein production, fragment screening by NMR, and all aspects

Re: [ccp4bb] problems in Rfree-flags when refining with REFMAC and processing with STARANISO

2022-07-13 Thread Phoebe A. Rice
Why why why doesn’t REFMAC just write a new column – something like FOBS_mod? Shouldn’t it be a general rule that if you change something, you give it a different name? From: CCP4 bulletin board on behalf of Randy John Read Date: Wednesday, July 13, 2022 at 5:22 AM To: CCP4BB@JISCMAIL.AC.UK

Re: [ccp4bb] Help with One dimensional electron density calculation

2022-07-13 Thread Pavel Afonine
Hi Ravikumar, this can be easily done in CCTBX, but requires knowing CCTBX and Python scripting. I can write a script-example for you, if interested, or feel free to give it a try yourself and let me know if you need any help. Pavel On Wed, Jul 13, 2022 at 11:19 AM Ravikumar wrote: > > Dear all,

Re: [ccp4bb] problems in Rfree-flags when refining with REFMAC and processing with STARANISO

2022-07-13 Thread Randy John Read
Also, this might be a good time for the regular reminder *never* to use the MTZ output by Refmac as input for anything else, because the FOBS coming out of Refmac is not the same as the FOBS going in. It might well have had various corrections applied, including a correction for twinning. I thin

Re: [ccp4bb] problems in Rfree-flags when refining with REFMAC and processing with STARANISO

2022-07-13 Thread Clemens Vonrhein
Dear Vera, On Wed, Jul 13, 2022 at 10:13:28AM +0200, Vera Pfanzagl wrote: > You write that I should make sure REFMAC reads in the test-set from > the staraniso.mtz and does not replace it with a new one. This > would only be the case if it generates a new test set when I > initially import the re

Re: [ccp4bb] problems in Rfree-flags when refining with REFMAC and processing with STARANISO

2022-07-13 Thread Vera Pfanzagl
Dear Clemens, Thank you so much! This was in the end the solution =) A lot of combining mtz files back and forth=) But as always one last thing remains... You write that I should make sure REFMAC reads in the test-set from the staraniso.mtz and does not replace it with a new one. This wou

[ccp4bb] Boehringer Ingelheim is looking for a Post Doc in the field of Structural Biology (IMP)

2022-07-13 Thread Sophia Bittorf
Dear all, Boehringer Ingelheim is looking for a Post Doc in the field of Structural Biology (IMP): https://tas-boehringer.taleo.net/careersection/jobdetail.ftl?job=229364&lang=en Take your chance to work with a state-of-the-art-structural biology group with dedicated protein biochemistry, bioph