Re: [ccp4bb] Question about metal behavior in microbatch under oil vs sitting drop crystallization setup

Dear Flavio, That does seem to me a bit of a mystery that you have there. Ie It isn’t as if you are doing back soaking ie now with a mother liquor minus a heavy atom. Hopefully others will provide insights, Best wishes, John Emeritus Professor John R Helliwell DSc > On 22 Apr 2025, at 10

Re: [ccp4bb] IDS in PDB

well for the reader, attaching those data to the article as supplementary evidence.Best wishes,JohnEmeritus Professor John R Helliwell DScOn 6 Mar 2025, at 11:20, Matthew Snee wrote: I'm sorry to everyone for still banging on about this,  I'm sure everyone is well and truly bor

Re: [ccp4bb] Alternative ion occupancy refinement (anomalous)

, John Emeritus Professor John R Helliwell DSc > On 5 Mar 2025, at 13:07, Miha Pavšič wrote: > > Dear all, > > I have a question regarding alternative ion occupancy refinement (anomalous). > > We are working with a dataset from a metal ion binding protein with two

Re: [ccp4bb] Studying hydrogen bonding network by neutron diffraction in sample with D2O

Dear Tim, and Arpita and Doeke, Basically structure is not affected (as evidenced by our Fisher and Helliwell database survey in Acta Cryst) but kinetics is affected ie everything is slower in D2O and can thereby be toxic. Greetings John Emeritus Professor John R Helliwell DSc > On 6 Sep 2

Re: [ccp4bb] Luzzati plots and estimates of coordinate errors in models

Dear Medhanjali,In case of difficulty with the weblink in our J Appl Cryst Online DPI paper that I mentioned, Prof Sekar provides this one:-Diffraction Precision Index (DPI)physics.iisc.ac.inBest wishes,John Emeritus Professor John R Helliwell DScOn 23 Aug 2024, at 21:53, Medhanjali Dasgupta

Re: [ccp4bb] Luzzati plots and estimates of coordinate errors in models

Dear Medhanjali,I imagine you would find this useful:-Online_DPI: a web server to calculate the diffraction precision index for a protein structurejournals.iucr.orgSee also:-sciencedirect.comBest wishes,John Emeritus Professor John R Helliwell DScOn 22 Aug 2024, at 19:08, Medhanjali Dasgupta

Re: [ccp4bb] How high a B factor is too high to assume a loop is in place, in the AlphaFold era?

Dear Colleagues,I think this paper from 1979 is still very interesting:-Crystallographic studies of the dynamic properties of lysozymenature.comHave a great weekend,John Emeritus Professor John R Helliwell DScOn 2 Aug 2024, at 16:29, Bohdan Schneider wrote:Hello:yes, a great discussion! I second

Re: [ccp4bb] (IUCr) The evolution of raw data archiving and the growth of its importance in crystallography

UK and bad for the EU. Greetings,John Emeritus Professor John R Helliwell DScOn 15 Jun 2024, at 03:52, James Holton wrote: I seem to recall Wladek mentioning that he has been trying to keep proteindiffraction.org alive using his own personal funds, which must be difficult

Re: [ccp4bb] (IUCr) The evolution of raw data archiving and the growth of its importance in crystallography

important theme which I am pleased to see you are enthusiastic about. Raw diffraction data archiving offers us great opportunities as a science.Greetings,John Emeritus Professor John R Helliwell DScOn 14 Jun 2024, at 17:56, Martin Malý wrote:Dear John,Please could you give us an advice who to

Re: [ccp4bb] (IUCr) The evolution of raw data archiving and the growth of its importance in crystallography

Dear Gerard, Quite so. But, as this CCP4bb has also observed in emails about a month ago, there is currently no news of proteindiffraction.org to share. Certainly detailed reports of its excellent work were presented at IUCr Melbourne. Greetings, John Emeritus Professor John R Helliwell DSc

Re: [ccp4bb] (IUCr) The evolution of raw data archiving and the growth of its importance in crystallography

developing plans that the IUCr Committee on Data will review this landscape under its new Chairman Prof Simon Coles. It would be great if you would be there.All best wishes,JohnEmeritus Professor John R Helliwell DScOn 13 Jun 2024, at 18:11, Filipe Maia wrote: Hi, https://cxidb.org is also an

Re: [ccp4bb] (IUCr) The evolution of raw data archiving and the growth of its importance in crystallography

Dear Martin,Thankyou.Unfortunately I have no explanation to offer on proteindiffraction.org currently. Greetings,John Emeritus Professor John R Helliwell DScOn 13 Jun 2024, at 10:41, Martin Malý wrote: Dear John, Thank you for the link. It would be great if https

[ccp4bb] (IUCr) The evolution of raw data archiving and the growth of its importance in crystallography

Dear Colleagues, Our article on this topic, which I imagine will be of keen interest, published this afternoon, is available open access from this weblink:- https://journals.iucr.org/m/issues/2024/04/00/lt5067/index.html Best wishes, John Emeritus Professor John R Helliwell DSc

Re: [ccp4bb] request for applications

emittance we can get, then it passes through an undulator of alternating positive and negative ions. (A resemblance to a sodium chloride belies its its actual complexity). All best wishes, John Emeritus Professor John R Helliwell DSc > On 2 Apr 2024, at 09:03, Pete Dunten wr

Re: [ccp4bb] Combating disinformation in science and other areas

John R Helliwell DScOn 13 Feb 2024, at 23:16, Focco van den Akker wrote:Dear all,   As fellow scientists specializing in structural biology, it's disheartening to witness a decline in society's trust in science; perhaps many of you have come across the remarkable book "The Dead

Re: [ccp4bb] Crystallizing a tough target

Dear Kavya, Concanavalin A with glucoside involved 120 mg/ml protein. Details of the crystallisation are here:- https://doi.org/10.1016/0022-2836(87)90198-7 PDB code 1GIC. Best wishes, John Emeritus Professor John R Helliwell DSc > On 5 Feb 2024, at 10:27, kavyashreem wrote: > >

[ccp4bb] General interest: Interoperability of crystallographic data and databases

Dear Colleagues, I imagine you will be interested in this Feature Article on the "Interoperability of crystallographic data and databases" in the current issue of IUCrJ:- https://journals.iucr.org/m/issues/2024/01/00/lt5064/index.html Best wishes, John Emeritus Professor John R Hel

Re: [ccp4bb] The experiment is still very much needed (though AlphaFold helps a lot)

R Helliwell DSc > On 2 Dec 2023, at 09:15, Tim Grüne wrote: > > Hi Mark, > responsible people are resigning from X. > Cheers, > Tim > > Am 01.12.2023 23:24, schrieb Mark J. van Raaij: >> just came across this critique of that paper on Twitter: >> Th

[ccp4bb] Errors in atomic coordinates and B factors in MX

for Public Input to the IUCr Committee on Data. The article itself is also open access.Best wishes,John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1

Re: [ccp4bb] Occupancy Refinement limitation

Dear Matt,I believe this study we made may well assist your evaluations:-(IUCr) Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystalsjournals.iucr.orgBest wishes,John Emeritus Professor John R

[ccp4bb] General interest: Data matters session at the ACA 2023 in Baltimore

Dear Colleagues, I have placed a note about this at the IUCr Committee on Data Public Forum: https://forums.iucr.org/viewtopic.php?f=39&t=457&sid=54ca94b6a4db968acc28ab6ce91b722f including a weblink to my slides at Zenodo. Best wishes, John Emeritus Professor John R Helli

Re: [ccp4bb] Patenting ligand binding?

stumbling block at least at Univ Manchester who have a keen eye for whether it might be deemed worth it. Thanks for sharing. Greetings, John Emeritus Professor John R Helliwell DSc > On 28 Jul 2023, at 08:46, Winter, Graeme (DLSLtd,RAL,LSCI) > <6a19cead4548-dmarc-requ...@jiscm

[ccp4bb] General interest

. The book itself is also open access:- https://www.jstor.org/stable/j.ctv2gz3zp1 Best wishes, John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click the following link: https

Re: [ccp4bb] Crystallisation textbook

Dear Mike,And a review of our book in Chemistry World:-Crystal clearchemistryworld.comGreetings,John Emeritus Professor John R Helliwell DScOn 14 Jul 2023, at 16:20, John R Helliwell wrote:Dear Mike,I offer you this suggestion :-global.oup.comwhich is in the OUP and IUCr Book Series. Greetings

Re: [ccp4bb] Crystallisation textbook

Dear Mike,I offer you this suggestion :-global.oup.comwhich is in the OUP and IUCr Book Series. Greetings,John Emeritus Professor John R Helliwell DScOn 14 Jul 2023, at 15:19, Hough, Michael (DLSLtd,RAL,LSCI) <69715b1ac6c0-dmarc-requ...@jiscmail.ac.uk> wrote: Hi all,   I'd

[ccp4bb] General interest, education article

Dear Colleagues,I imagine you will find this education article of general interest Golden oldies: ten crystallography articles that we think must be readjournals.iucr.orgThe article is open access.Best wishes,John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click

[ccp4bb] Open science, UNESCO initiative

attached short report, including several weblinks. I imagine that aspects of these UNESCO, and UN, activities may well be of interest. Best wishes, John Emeritus Professor John R Helliwell DSc To unsubscribe from the

Re: [ccp4bb] hydrogens?

, John Emeritus Professor John R Helliwell DSc > On 11 Nov 2022, at 19:47, Murpholino Peligro wrote: > >  > Hi > > What is the best way to add hydrogens to a pdb file for a, probably, last > round of refinement? > > Can hydrogens be added in a pH/pka-dependent

[ccp4bb] My talk slides I have uploaded at Zenodo Re: [phenixbb] SSRL/LCLS User Meeting Registration is Open

Dear Colleagues, I have placed my SLAC 2022 Users’ Meeting (https://events.bizzabo.com/SLAC-UsersMeeting-2022) talk slides at Zenodo:- https://zenodo.org/record/7118593#.YzXNHi3TWhC All best wishes, John Emeritus Professor John R Helliwell DSc > On 19 Aug 2022, at 19:28, Mooers, Blaine

[ccp4bb] General interest article

Education article in J Appl Cryst. Best wishes, John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&a

[ccp4bb] Launch of IUCrData Raw Data Letters: Editorial

Dear Colleagues, I imagine you will be interested to know of the launch of IUCrData’s Raw Data Letters. The Main Editor is Dr Loes Kroon Batenburg. See https://forums.iucr.org/viewtopic.php?f=39&t=449&p=729#p729 Greetings, John Emeritus Professor John R Helliwell DSc Chair of IUCr

Re: [ccp4bb] Comparing two datasets

Emeritus Professor John R Helliwell DSc > On 26 Jul 2022, at 11:40, Eleanor Dodson > <176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > >  > Not only does SCALEIT do the job - it presented useful plots and an > informative log file.. > Eleanor > (You ne

Re: [ccp4bb] open review?

wishes, John Emeritus Professor John R Helliwell DSc > On 27 Jun 2022, at 20:16, Debanu Das wrote: > >  > Thinking about it some more, I think all the materials (patentable IP or > trade secrets, which in the US are IP and under Defense of Trade Secrets Act) > of a researche

Re: [ccp4bb] open review?

individual nations? We know we can: the UN, International Council for Science, IUCr…… So, it probably isn’t a one size fits all idea that James has put forward… Best wishes, John Emeritus Professor John R Helliwell DSc > On 27 Jun 2022, at 19:03, Debanu Das wrote: > >  > >So,

Re: [ccp4bb] open review?

-ukrn-working-together-to-create-a-new-primary-research-record-for-science/ Neither of which seem to involve funders however. No reply as yet to my direct message @HelliwellJohn to @asapbio Greetings, John Emeritus Professor John R Helliwell DSc > On 23 Jun 2022, at 14:18, John R Helliw

Re: [ccp4bb] open review?

are currently giving this a very serious go: https://www.unesco.org/en/natural-sciences/open-science . Greetings, John Emeritus Professor John R Helliwell DSc IUCr Representative to CODATA, IUCr Representative to UNESCO’s Open Science discussions. > On 23 Jun 2022, at 02:08, James Hol

Re: [ccp4bb] X-ray crystallography defense questions

seems to be “What is your view on being able to predict what you have found out by Xray crystallography? Best wishes, John Emeritus Professor John R Helliwell DSc > On 14 Jun 2022, at 16:58, Jessica Besaw wrote: > >  > Hello CCP4! > > I am preparing for my Ph

Re: [ccp4bb] Sad demise of Prof. M. Vijayan, MBU, IISc, India

Professor John R Helliwell DSc > On 24 Apr 2022, at 09:07, ASHISH ANILRAO DESHMUKH > <79fffa49db31-dmarc-requ...@jiscmail.ac.uk> wrote: >  > Dear All, > > With profound sorrow, we are sad to inform the demise of Prof. M. Vijayan on > the morning of 24th Apri

[ccp4bb] The second of our Topical reviews is now online Fwd: Call for Topical review articles for Acta Cryst F Structural Biology Communications

Dear Colleagues, The second of our Acta Cryst F topical reviews initiative is now online:- https://journals.iucr.org/f/issues/2022/03/00/va5045/index.html The article is open access. We welcome proposals for further topical reviews. Best wishes, John Emeritus Professor John R Helliwell DSc Guest

[ccp4bb] General interest

wishes, John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to member

[ccp4bb] Call for Topical review articles for Acta Cryst F Structural Biology Communications

, Mark van Raaj and Janet Newman Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message

Re: [ccp4bb] renaming chains

Dear Valeh Apologies, I was solely replying to the numbering/labelling of waters observation/query of Mohamed, ie as a function of in situ parameter (time, temperature and pressure). Best wishes John Emeritus Professor John R Helliwell DSc > On 1 Nov 2021, at 18:39, Oganesyan, Va

Re: [ccp4bb] (renaming chains)….water numbering aspect

with table columns labelled time, pressure or temperature. I have had mixed success retaining this explanatory table in the main text however versus being forced to put it into the Supplementary. Hope this helps, Best wishes, John Emeritus Professor John R Helliwell DSc > On 1 Nov 2

Re: [ccp4bb] Obituary for John D. Westbrook

community. I was deeply shocked when I heard the news. I have many memories of his incisive and very helpful expert comments and suggestions in our IUCr workshops and committee meetings. John is going to be greatly missed. Yours sincerely, John Emeritus Professor John R Helliwell DSc > On

[ccp4bb] IUCr’s Committee on Data recent meeting minutes now online

Dear Colleagues, I imagine that you will be interested in the IUCr’s Committee on Data recent meeting minutes which are now online here:- https://forums.iucr.org/viewtopic.php?f=39&t=441 Best wishes, John Emeritus Professor John R Helliwell DSc Chairman IUCr Committee on

Re: [ccp4bb] AI papers in experimental macromolecular structure determination

Dear Andrea, https://journals.iucr.org/s/issues/2000/06/00/hi2016/index.html Greetings, John Emeritus Professor John R Helliwell DSc > On 3 Aug 2021, at 12:53, Thorn, Dr. Andrea > wrote: > >  > Dear colleagues, > I have compiled a list of papers that cover the applica

[ccp4bb] General interest: the history of the European Crystallography Schools

found here:- https://ecsx.ecanews.org/ ie replacing the x by the number. The current one ‘Budapest’ being 6. (In each the ECA website is mirrored to the local host organising team.) Greetings, John Emeritus Professor John R Helliwell DSc ECA Past President 2007 to 2010

[ccp4bb] European Crystallography School ECS6

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

Re: [ccp4bb] Analysis of NMR ensembles

/index.html which I imagine will be of keen interest. The IUCr has established a Commission on NMR Crystallography and Related Methods:- https://www.iucr.org/iucr/commissions/nmr-crystallography Best wishes, John Emeritus Professor John R Helliwell DSc > On 27 May 2021, at 10:35, Rasmus F

[ccp4bb] Collection of articles from ISDSB2019 now published in IUCr Journals

Dear Colleagues, A collection of articles from the International Symposium on Diffraction Structural Biology 2019 held in Osaka is now online in IUCr Journals at https://journals.iucr.org/special_issues/2021/ISDSB2019 Several of these articles are open access. Best wishes, Atsushi Nakagawa, John He

[ccp4bb] The weblinks for the Daresbury Laue software source code and information

/02/00/me6120/index.html Best wishes, John Emeritus Professor John R Helliwell DSc To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This mes

Re: [ccp4bb] AlphaFold: more thinking and less pipetting (?)

Dear Isabel, My article in the IUCr Newsletter on DeepMind and CASP14 is released today and can be found here:- https://www.iucr.org/news/newsletter/volume-28/number-4/deepmind-and-casp14 Best wishes, John Emeritus Professor John R Helliwell DSc > On 3 Dec 2020, at 11:17, Isabel Garcia-S

Re: [ccp4bb] phenix.refine with ligand with ambiguous electron density

at showing features of your active site, based on the resolution of > your data set and other qualities of your project, before you calculate > your first Fourier transform. If you think a Polder map is the bee's > knees then calculate a Polder map and live with it. If you are >

Re: [ccp4bb] phenix.refine with ligand with ambiguous electron density

delving into the lower levels of a map’s sigma (and truly of noise). But, I have just rechecked the Coot manual and see no reference. There are several google hits but mainly to cryoEM maps. It does seem a free lunch though.. Greetings, John Emeritus Professor John R Helliwell DSc > On

Re: [ccp4bb] phenix.refine with ligand with ambiguous electron density

ces, can be fine tuned, in or out. Best wishes, John Emeritus Professor John R Helliwell DSc > On 24 Nov 2020, at 11:29, Nika Žibrat wrote: > >  > Hello, > > > > I have a question about protein-ligand, of which ligand displays an ambiguous > electron densit

Re: [ccp4bb] Quest for resolution-sensitive substructure determination cases

absolute scale the differences greater than, say, 4 or 5 times the observed average value are unlikely. I feel sure we are all eager to know this possible improvement in Phaser that you are exploring. Greetings, John Emeritus Professor John R Helliwell DSc > On 11 Oct 2020, at 14:17, Ra

[ccp4bb] General interest re research data

t wishes, John Emeritus Professor John R Helliwell DSc Chairman of the IUCr Committee on Data To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&a

Re: [ccp4bb] Problems with refinement of nucleic acid structure

intensities, which provided your current unit cell. Best wishes, John Emeritus Professor John R Helliwell DSc > On 29 Jul 2020, at 13:42, Rafal Dolot wrote: > > Dear CCP4 users, > > I'm working on the another nucleic acid duplex structure. After several > stages of rebu

Re: [ccp4bb] Quote source inquiry

standard, purchase it from NISTm and you get a calibration of purity certificate. Now then Eddie, bees wax from personal beehives of the beamline staffwhich type of bees? (:-). Greetings, John Emeritus Professor John R Helliwell DSc > On 15 Jul 2020, at 17:36, Jeffrey B Bonanno >

Re: [ccp4bb] AW: [ccp4bb] AW: [ccp4bb] AW: [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

://journals.iucr.org/s/issues/2005/03/00/es0344/es0344.pdf Have a great weekend, John Emeritus Professor John R Helliwell DSc > On 3 Jul 2020, at 11:22, Schreuder, Herman /DE > wrote: > >  > Dear David, > > Thank you for your reaction. It has become clear to me that al

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

in our pdb coordinate files where there is insufficient electron density for very mobile side chains. Over to you Sam, Andrea and Dale. Greetings, John Emeritus Professor John R Helliwell DSc > On 2 Jul 2020, at 02:51, Jose Brandao-Neto > wrote: > > Hi Ian, good to hear!

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

offer Xray damage free reflection intensity measurements of an hkl reflection. Likewise neutrons offer damage free intensity measurements of an hkl. Best regards, John Emeritus Professor John R Helliwell DSc > On 30 Jun 2020, at 14:07, Ian Tickle wrote: > >  > > I agree a

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

requires deconvolution of energy multiples and is also helped by repeat measurements at different crystal orientations and a high crystal symmetry. Treading hopefully deftly with my terminology, John Emeritus Professor John R Helliwell DSc > On 30 Jun 2020, at 18:13, "0c2488af95

Re: [ccp4bb] [EXTERNAL] Re: [ccp4bb] number of frames to get a full dataset?

Dear Herman, I think that MPR is a very neat and tidy, excellent, proposal. Moreover it uses the word “measurements”, and we are an experimental based science. I support it. Great. Greetings, John Emeritus Professor John R Helliwell DSc > On 30 Jun 2020, at 15:10, Schreuder, Herman

Re: [ccp4bb] number of frames to get a full dataset?

.iucr.org/iucr-top/comm/cnom/statdes/recomm.html Point 1, first sentence, fits the various wishes of this thread succinctly, if not in a single word, and even not readily allowing an easy acronym. Greetings, John Emeritus Professor John R Helliwell DSc > On 30 Jun 2020, at 13:11, Phil Jeff

Re: [ccp4bb] How many microfocus beamlines are in the world?

write our Letters of Support for the BioSync pages. Best wishes, John Emeritus Professor John R Helliwell DSc > On 27 Jun 2020, at 10:41, Rasmus Fogh wrote: > > Dear All, > > The link http://biosync.rcsb.org/index.jsp looked very interesting, but a > cursory look found the f

Re: [ccp4bb] How many microfocus beamlines are in the world?

. Best wishes, John Emeritus Professor John R Helliwell DSc > On 24 Jun 2020, at 17:19, Murpholino Peligro wrote: > >  > I would like to know how many MX beamlines are micro focus? > > > Thanks. > > To unsubscribe from the CCP4BB list, click the following link: >

Re: [ccp4bb] R: [ccp4bb] Heavy atom vs light atoms density

like? Best wishes, John Emeritus Professor John R Helliwell DSc > On 10 Jun 2020, at 09:34, Vito Calderone wrote: > > Dear Pierre, > I was in particular talking of 2FoFc refinement maps. > In the attached picture for example you can see the 2FoFc map contoured at 1 >

Re: [ccp4bb] Heavy atom vs light atoms density

Schreurs in Utrecht. It is all a most interesting topic especially given the wide medicinal roles of these heavy metals which “must bind somewhere in us”, and not only used as tools for solving our phase problem! Best wishes, John Emeritus Professor John R Helliwell DSc > On 10 Jun 2020,

Re: [ccp4bb] Strange Pseudosymmetry Effects

Phone #: (888) 675-8261 > > www.nanoimagingservices.com > > > -- > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > > > > > ---

Re: [ccp4bb] Free Springer e-books

Dear Colleagues, Thankyou Eugene. Just to mention that I reviewed the fourth edition of the book by Ladd and Palmer:- http://journals.iucr.org/d/issues/2006/03/00/pf0023/index.html (IUCr Journals’ book reviews are free to access.) Best wishes, John Emeritus Professor John R Helliwell DSc

Re: [ccp4bb] on-topic: your opinions requested!

, which will affect your choice. All the best, John Emeritus Professor John R Helliwell DSc > On 7 Apr 2020, at 16:08, Artem Evdokimov wrote: > >  > Dear CCP4ers, > > I would like to solicit your thoughts on the following (this is a real > situation, but salien

Re: [ccp4bb] Shipping samples for neutron diffraction

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

Re: [ccp4bb] FW: [ccp4bb] [3dem] Which resolution?

get into in practice.. Greetings, John Emeritus Professor John R Helliwell DSc > On 17 Feb 2020, at 21:57, Nave, Colin (DLSLtd,RAL,LSCI) > wrote: > >  > Hi John > I agree that neutrons have a role to increase the contrast for certain atoms. > The “water window” f

Re: [ccp4bb] FW: [ccp4bb] [3dem] Which resolution?

Professor John R Helliwell DSc > On 17 Feb 2020, at 13:59, Nave, Colin (DLSLtd,RAL,LSCI) > wrote: > >  > Hi John > I agree that if I truncate the data at a high information content threshold > (e.g. 2 bits) series termination errors might hide the lighter atoms (e.g

[ccp4bb] IUCr Committee on Data Workshops at IUCr Congress Prague

Dear Colleagues, The IUCr Committee on Data has two workshops, one in macromolecular & one in chemical crystallography, to be held at IUCr Congress Prague, each to be held August 22nd 2020. See https://forums.iucr.org/viewtopic.php?f=39&t=429 Best wishes, John Emeritus Professo

Re: [ccp4bb] problem in structure solution of multidomain protein

Professor John R Helliwell DSc > On 12 Feb 2020, at 07:23, Rajnesh Kumari Yadav wrote: > > Hello everyone, > > I am working on a protein which have 5 domain in it, we have its 4 domain > structure and 3.0 Angstrom data of 5 domain protein crystal. While doing the > Mol

Re: [ccp4bb] Macromolecular Crystallography workshop in South America 2020

this thread there is guidance such as here https://ecm31.ecanews.org/en/statement-on-gender-balance.php Best wishes, John Emeritus Professor John R Helliwell DSc Gender Equality Champion, School of Chemistry, University of Manchester 2009-2011. > On 7 Feb 2020, at 09:32, Anastassis Perra

Re: [ccp4bb] Off-topic (somewhat): Call for papers on structure-guided kinase drug discovery

that with typically 40 % or more profits made by the commercial publishers of research. It is not a given that our community IUCr journals will simply just survive. We all need to take responsibility for ensuring that they do. Yours sincerely, John Emeritus Professor John R Helliwell DSc Editor in

[ccp4bb] General interest

Dear Colleagues, I imagine the two articles that I describe in my posting at the IUCr’s Forum will be of interest to the MX community. See:- https://forums.iucr.org/viewtopic.php?f=39&t=427 All best wishes, John Emeritus Professor John R Helliwell

[ccp4bb] General interest

Dear Colleagues, I draw your attention to my posting at the IUCr Committee on Data Public Forum ( https://forums.iucr.org/viewtopic.php?f=39&t=423 ) about the recent USA National Academies Report on Reproducibility and Replicability in Science. Best wishes, John Emeritus Professor Jo

Re: [ccp4bb] AW: [ccp4bb] challenges in structural biology

being interesting how the rice genome is more complicated than our genome. Best wishes, John Emeritus Professor John R Helliwell DSc > On 19 Sep 2019, at 08:35, Kollmar, Martin wrote: > > Dear John, > the „100,000 human genes“ is a long-standing myth broad forward by the > initia

Re: [ccp4bb] challenges in structural biology

llection.. Greetings! John Emeritus Professor John R Helliwell DSc https://www.crcpress.com/The-Whats-of-a-Scientific-Life/Helliwell/p/book/9780367233020 > On 18 Sep 2019, at 22:15, James Holton wrote: > > Thank you John, an excellent choice as always. Here is your trillion > dollars

Re: [ccp4bb] challenges in structural biology

Dear James, Here you go, a “grand challenge” suggestion to consider for funding from the “James Holton Foundation for structural biology research”:- “The human genome/proteome in 3-D” Greetings, John Emeritus Professor John R Helliwell DSc > On 14 Sep 2019, at 02:39, James Holton wr

[ccp4bb] General interest

mp;t=422&sid=f14add194ce5e9c146b51b6ace1ad72a Best wishes, John Emeritus Professor John R Helliwell DSc Chairman of IUCr Committee on Data To unsubscribe from the CCP4BB list, click the following lin

Re: [ccp4bb] Importance of temperature during initial crystallization screening

Dear Sergei, There is also this high temperature crystallisation study of lysozyme, up to 55 degrees C:- https://febs.onlinelibrary.wiley.com/doi/abs/10.1016/0014-5793%2872%2980273-4 Best wishes, John Emeritus Professor John R Helliwell DSc > On 1 Aug 2019, at 10:23, Sergei Strelkov wr

[ccp4bb] General interest

Dear Colleagues, The details, including all abstracts, for the IUCr Satellite at ECM32 Vienna on Data Science Skills in Publishing for Editors, Authors and Referees can be found here:- https://forums.iucr.org/viewtopic.php?f=39&t=419 Best wishes, John Emeritus Professor John R Helliwell

[ccp4bb] General interest

Dear Colleagues, For your general interest, you can find the lecture slides that I presented at ACA 2019 in the Transactions Symposium on Data via the weblink here:- https://forums.iucr.org/viewtopic.php?f=39&t=421 Best wishes, John Emeritus Professor John R Helliwell DSc Chairman of

[ccp4bb] UK Open Research Data Task Force weblink to Report, Case studies and Minister’s response

Dear Colleagues, Thankyou for asking about the weblink to the case studies. The UK Open Research Data Task Force weblink to Report, Case studies and Minister’s response is here:- https://www.gov.uk/government/publications/open-research-data-task-force-final-report Best wishes, John ###

Re: [ccp4bb] Open Access Repositories for Big Data?

that 50 Gbytes would be much better and eg thereby allow for a time resolved diffraction sequence of datasets. One week later it had increased from 5 to 50 Gbytes per data set. Greetings, John Emeritus Professor John R Helliwell DSc > On 18 Jan 2019, at 16:41, Aaron Finke wrote: >

[ccp4bb] IUCr Congress 2020 in Prague programme planning; data aspects

best wishes, John Emeritus Professor John R Helliwell DSc Chairman of the IUCr Committee on Data To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1

[ccp4bb] JRH report on International Data Week 2018

Dear Colleagues, I mention that my report on International Data Week 2018 can be found here:- http://forums.iucr.org/viewtopic.php?f=39&t=409 and which I imagine will be of general interest. All best wishes, John Emeritus Professor John R Helliwell DSc IUCr Representative to CODATA and Chai

[ccp4bb] Workshop on nMX at ECM31, the programme is now online

Dear Colleagues, The Workshop on nMX at ECM31, the programme is now online at:- https://ecm31.ecanews.org/en/neutron-macromolecular-crystallography.php There is still time to register. Best wishes, John Emeritus Professor John R Helliwell DSc

Re: [ccp4bb] Should we still keep copies of all raw data?

Dear Frank, CERN does save all its data. It also hosts the Zenodo science data archive. The Square Kilometre Array has decided to save processed data rather than its raw data as they have concluded that isn't possible. Best wishes, John Emeritus Professor John R Helliwell DSc > On 13

Re: [ccp4bb] Should we still keep copies of all raw data?

raw data underpinning a publication be archived and its doi cited. That doi can also be entered into the relevant PDB deposition. Best wishes, John Emeritus Professor John R Helliwell DSc > On 13 Jul 2018, at 10:30, Sergei Strelkov wrote: > > Dear All, > > > I believe th

Re: [ccp4bb] Table 1 successor in 3D?

step at a time. > > > With best wishes, > > Gerard. > > -- > On Tue, Jun 05, 2018 at 11:09:42AM +0100, John R Helliwell wrote: > > Dear Colleagues > > Thankyou to Gerard for the prompt of last Friday on CCP4bb to read in > > detail Bernhar

Re: [ccp4bb] Table 1 successor in 3D?

essible in electronic form at > > https://www.cell.com/structure/fulltext/S0969-2126(18)30138-2 > > in which part of his general argument revolves around an example > (given as Figure 1) that he produced by means of the STARANISO

[ccp4bb] European Crystallography Meeting Oviedo; Neutron Macromolecular Crystallography Satellite Meeting

Dear Colleagues, We draw your attention to the following meeting in Oviedo, Spain in August:- https://ecm31.ecanews.org/en/neutron-macromolecular-crystallography.php Best wishes, John and Matthew Emeritus Professor John R Helliwell DSc; Dr Matthew Blakeley, Institut Laue Langevin.

Re: [ccp4bb] AW: [ccp4bb] tNCS problem

be all set to proceed ok. Best wishes, John Emeritus Professor John R Helliwell DSc > On 8 May 2018, at 15:50, herman.schreu...@sanofi.com wrote: > > Dear JiYG, > > Unless the tNCS has caused processing problems, Phaser should automatically > deal with tNCS and I would

Re: [ccp4bb] B-factor standardization

m atom oscillation, since Bave differences are neutralized. > > Does anyone can help me in finding a publication (80s or 90s) where these > BS values are used? > > Thanks! > > Oliviero > -- Professor John R Helliwell DSc

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