Re: [ccp4bb] Coot shortcut key for Mutate

2021-06-10 Thread Firdous Tarique
Dear Paul Thank you. I installed it through curlew. Now it works fine. It is Shift + c for the dialogue box to appear then type the amino acid code you want to mutate the residue with and boom..new amino acid appears at its original position. Thanks Firdous On Thu, Jun 10, 2021 at 1:14 AM Paul

[ccp4bb] CryoEM Field Applications Scientist - USA

2021-06-10 Thread Michele Darrow
I'd like to draw your attention to an opening at SPT Labtech for a US-based Field Applications Scientist position in CryoEM. Please find a description below. For more info and to apply, please visit: https://apply.workable.com/spt-labtech/j/20D368B245/?utm_medium=social_share_link

Re: [ccp4bb] Problem with peakmax

2021-06-10 Thread James Holton
I'm afraid the only bash command I know is: "tcsh" However, in addition to suggestions so far, I expect this will work: echo "" | peakmax MAPIN "myfile.ccp4" XYZOUT "myfiles_omit_atom.pdb" Your peakmax is waiting for options to come in on "standard input". The vertical bar "|" is a "pipe"

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Tim, can I explain? To be honest no! Other than old habits and all. Should converge to the same value in the end, so you have a valid point. All the best Graeme From: Tim Gruene Sent: Thursday, June 10, 2021 14:02 To: Winter, Graeme (DLSLtd,RAL,LSCI) Cc:

[ccp4bb] Postdoc position: Cryo-EM of Chromatin Complexes, Halic Lab

2021-06-10 Thread Bilokapic, Silvija
Dear all Halic lab is looking for highly motivated and enthusiastic postdoctoral candidate interested in cryo-EM of chromatin complexes. Strong background in molecular cloning, expression, and purification of protein complexes is essential. Experience in X-ray crystallography or single

Re: [ccp4bb] Problem with peakmax

2021-06-10 Thread Mohamed Ibrahim
Many thanks, James, for the tips. This one worked also, peakmax MAPIN "mymap.ccp4" XYZOUT "mypeaks_output.pdb" <<- EOF EOF Best regards, On Thu, Jun 10, 2021 at 5:19 PM James Holton wrote: > > I'm afraid the only bash command I know is: "tcsh" > > However, in addition to suggestions so

Re: [ccp4bb] Problem with peakmax

2021-06-10 Thread Clemens Vonrhein
On Thu, Jun 10, 2021 at 08:19:01AM -0700, James Holton wrote: > I'm afraid the only bash command I know is: "tcsh" I'm using the exact opposite direction ;-) To everyone using "echo" (interactively and/or in scripts): be careful which command is picked up at any given point. There are

Re: [ccp4bb] Topology diagrams software

2021-06-10 Thread Paul Emsley
On 10/06/2021 12:14, Gambelli, Lavinia wrote: I'm looking for a software to make topology diagrams of proteins. Ideally, I'd like to submit a pdb file and obtain the topology model. Do you know what alternatives are out there? So far I'm only aware of PDBsum that can do this, but I was

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Tim Gruene
Hi Graeme, could you explain why Rmeas does not serve the same purpose as Rmerge? I guess Manfred (and others) have no objection to reporting Rmeas just instead of Rmerge. @ Christy: If one of my manuscript were rejected solely because Rmerge was not mentioned, I would make a phone call to the

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Jon Cooper
Correct me if I'm wrong, but the first papers to stop reporting R-anything were XFEL ones so I assumed it was a particularly bad estimator of data quality for those expt's ;- With a more normal expt, again correct this if it's wrong, the problems with R-merge only throw it off by a few

[ccp4bb] Topology diagrams software

2021-06-10 Thread Gambelli, Lavinia
Hello, I'm looking for a software to make topology diagrams of proteins. Ideally, I'd like to submit a pdb file and obtain the topology model. Do you know what alternatives are out there? So far I'm only aware of PDBsum that can do this, but I was wondering if there is something else

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Frank von Delft
Or just boycott the journal...?? On 10/06/2021 14:02, Tim Gruene wrote: Hi Graeme, could you explain why Rmeas does not serve the same purpose as Rmerge? I guess Manfred (and others) have no objection to reporting Rmeas just instead of Rmerge. @ Christy: If one of my manuscript were rejected

[ccp4bb] Principal Beamline Scientist Position at Diamond Light Source

2021-06-10 Thread Hall, Dave (DLSLtd,RAL,LSCI)
Dear all We have an opportunity for a scientist with a keen interest in beamline development, automation and/or structural biology to join the macromolecular crystallography leadership team at Diamond to guide and develop the I03 beamline. I03 is at the forefront of cryogenic automated data

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Manfred S. Weiss
Dear Graeme, a better number to look at is Isa. Instead of low resolution Rmerge. Seriously. We monitor that to assess beamline performance. Cheers, Manfred Am 10.06.2021 um 14:42 schrieb Winter, Graeme (DLSLtd,RAL,LSCI): Once again I find myself jumping to the defence of this rather poor

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Manfred S. Weiss
Dear Cristy, this is really hilarious. And it just shows how attached some ppl are to outdated numbers. Against better knowledge. It has been shown many times that Rmerge is flawed at various levels. The only reason I can see to report it is to be backwards compatible. But of course, this is a

[ccp4bb] Structural Biology Postdoc at Princeton

2021-06-10 Thread Philip D. Jeffrey
An NIH-funded postdoctoral research position is available immediately in the Hughson lab at Princeton University. Our group’s research focuses on the remarkable protein machinery that generates the interior architecture of eukaryotic cells by orchestrating the formation and fusion of

[ccp4bb] PostdoctoralPosition@UCIrvine

2021-06-10 Thread Celia Goulding
A funded postdoctoral position in structural biology is available immediately in the laboratory of Professor Celia Goulding at the University of California, Irvine. Our studies focus on the structural biology and biochemistry of Mycobacterium tuberculosis iron/heme uptake and bacterial

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Once again I find myself jumping to the defence of this rather poor statistic! Yes, Rmerge is a very poor estimator of "data quality" and has many well published flaws related to multiplicity, but the low resolution Rmerge, if combined with a multiplicity > (say) 5, is a good indicator of

[ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Maria Cristina Nonato
Dear Colleagues Hope to find you all well and healthy. I have a question regarding Rmerge. In recent years, we have published our crystallographic structures in highly respected journals using CC1/2, I/sigma(I), completeness and multiplicity as quality parameters for our diffraction data.

Re: [ccp4bb] Should Rmerge be reported?

2021-06-10 Thread Winter, Graeme (DLSLtd,RAL,LSCI)
Dear Manfred, I completely agree. However this is not routinely reported. The discussion is of removing one indicator of this signal, rather than replacing it with a superior measure - the latter is something I would more actively support however would involve adding new stuff which is an

Re: [ccp4bb] Topology diagrams software

2021-06-10 Thread Mark J. van Raaij
some info here: https://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Topology_plots (haven’t done it myself for a while, so not sure which programs are still being maintained) Mark J van Raaij Dpto de Estructura de Macromoleculas Centro Nacional de Biotecnologia - CSIC calle Darwin 3

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] Problem with peakmax

2021-06-10 Thread Edward A. Berry
On 06/10/2021 11:19 AM, James Holton wrote: I'm afraid the only bash command I know is: "tcsh" I learned csh by studying "elves" To unsubscribe from the CCP4BB list, click the following link:

[ccp4bb] European Crystallography School ECS6

2021-06-10 Thread John R Helliwell
Dear Colleagues, I commend to you the European Crystallography School ECS6. Full details are here:- https://akcongress.com/ecs6/ Best wishes, John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB