[ccp4bb] Help EMBL-EBI maintain its services: articulating the value of open data

2021-03-05 Thread Gerard DVD Kleywegt
Dear colleagues, As a community of structural molecular (and, increasingly, cellular) biologists we are fortunate to have a large collection of well-established, well-managed and open data resources at our disposal. (Physicists are often impressed when they learn that a protein structure depos

Re: [ccp4bb] Pymol Map range

2021-03-04 Thread Gerard DVD Kleywegt
Hi all, Following up on this: some time ago, Martyn Winn was kind enough to put the source of a bunch of old Uppsala Software Factory programs in GitHub: https://github.com/martynwinn/Uppsala-Software-Factory It's all unsupported now (I haven't compiled anything in 12 years...) but free t

[ccp4bb] In situ Structural Biology Conference (fwd)

2020-09-29 Thread Gerard DVD Kleywegt
Dear all, Cross-posting this on behalf of Julia Mahamid. --Gerard --- Gerard J. Kleywegt, EMBL-EBI, Hinxton, UK Head of Molecular and Cellular Structure ger...@ebi.ac.uk pdbe.org emdb-empiar.org PA: Roisin Dunloppdbe_ad...@ebi.ac.uk -- Forwarded message -- Date: Mon, 28 Se

Re: [ccp4bb] Quote source inquiry

2020-07-16 Thread Gerard DVD Kleywegt
631-286-1339FAX: 1-631-286-1999 ========= On Thu, 16 Jul 2020, Gerard DVD Kleywegt wrote: There was a case a few years ago (not too many though) where a 1.6 ? structure had been solved using an incorrect value for the wavelength (~5% too low, leading to a c

Re: [ccp4bb] Quote source inquiry

2020-07-16 Thread Gerard DVD Kleywegt
were part of them? Did you wear a Dutch hat? E On Thu, 16 Jul 2020 at 12:07, Gerard DVD Kleywegt wrote: Hi Eleanor, Yes, I remember those meetings, when the UK was still an EU member and Sweden not yet (so Uppsala couldn't be formally involved) :-) Did Victor look into this too? I remember

Re: [ccp4bb] Quote source inquiry

2020-07-16 Thread Gerard DVD Kleywegt
There was a case a few years ago (not too many though) where a 1.6 Å structure had been solved using an incorrect value for the wavelength (~5% too low, leading to a cell that was slightly too small for its contents to be comfortable). It was later corrected so we could compare their validation

Re: [ccp4bb] Quote source inquiry

2020-07-16 Thread Gerard DVD Kleywegt
Hi Eleanor, Yes, I remember those meetings, when the UK was still an EU member and Sweden not yet (so Uppsala couldn't be formally involved) :-) Did Victor look into this too? I remember Gert doing it. And maybe Tom Oldfield? Best wishes, --Gerard On Thu, 16 Jul 2020, Eleanor Dodson wro

Re: [ccp4bb] Quote source inquiry

2020-07-15 Thread Gerard DVD Kleywegt
8-430-8565 email jeffrey.bona...@einsteinmed.org -Original Message- From: CCP4 bulletin board On Behalf Of Gerard DVD Kleywegt Sent: Wednesday, July 15, 2020 11:49 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Quote source inquiry Well, I've had this in my CSHL X-ray Course tal

Re: [ccp4bb] [g...@globalphasing.com: [ccp4bb] An error in the IUCr Online Dictionary of Crystallography] (fwd)

2020-03-11 Thread Gerard DVD Kleywegt
Sorry to have taken this matter up in such a visible manner: I noticed this very wrong formula in someone's paper, and that person then told me where he had found it. Having landed on that page, I didn't know where to go For the students: "someone" = systematic absence of information = 0

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

2020-03-11 Thread Gerard DVD Kleywegt
If this is the case, why can't we use model B factors to validate our structure? I know some people are skeptical about this approach because B factors are refinable parameters. Rangana It is not clear to me exactly what you are asking. B factors _should_ be validated, precisely because they

[ccp4bb] Examples of EM models at 4.0Å or better with serious modelling errors?

2019-12-10 Thread Gerard DVD Kleywegt
Dear colleagues, We are developing a new validation method that takes EM maps and models into account. In order to understand the potential, the applicability and the limitations of the method we are looking for good test cases, which turn out to be surprisingly hard to find. What we are loo

Re: [ccp4bb] Structure-related pun needed urgently

2019-08-16 Thread Gerard DVD Kleywegt
"Structural biology: it's a vision thing" (inspired by George H.W. Bush) Two of these were rejected by Comms (for reasons you may not believe) so the surprising winner is... nr 2! Thanks Nigel! Thanks again for all your good-humoured contributions! --Gerard On Fri, 16 A

Re: [ccp4bb] Structure-related pun needed urgently

2019-08-16 Thread Gerard DVD Kleywegt
Thu, 15 Aug 2019 13:42:10 +0200 From:Gerard DVD Kleywegt Subject: [OT] Structure-related pun needed urgently Dear CCP4BB-ers, Once again I turn to you in my hour of need. I *urgently* need a side-splittingly funny, and ideally punny, structure-related sentence/statement/claim/expression to p

Re: [ccp4bb] [OT] Structure-related pun needed urgently

2019-08-15 Thread Gerard DVD Kleywegt
ial Science and Engineering 343 Royal Parade Parkville. VIC. 3052 Australia Tel +613 9662 7326 Email janet.new...@csiro.au From: CCP4 bulletin board on behalf of Gerard DVD Kleywegt Sent: Thursday, August 15, 2019 9:42 PM To: CCP4BB@JISCMAIL.AC.UK Subjec

Re: [ccp4bb] [OT] Structure-related pun needed urgently

2019-08-15 Thread Gerard DVD Kleywegt
42, Gerard DVD Kleywegt wrote: Dear CCP4BB-ers, Once again I turn to you in my hour of need. I *urgently* need a side-splittingly funny, and ideally punny, structure-related sentence/statement/claim/expression to put in a speech bubble attached to a life-size bobblehead version of yours truly (don&

Re: [ccp4bb] [OT] Structure-related pun needed urgently

2019-08-15 Thread Gerard DVD Kleywegt
r, but maybe it's a starting point. -Daniel On Thu, Aug 15, 2019 at 7:42 AM Gerard DVD Kleywegt mailto:ger...@xray.bmc.uu.se>> wrote: Dear CCP4BB-ers, Once again I turn to you in my hour of need. I *urgently* need a side-splittingly funny, and ideally punny, structure-related senten

Re: [ccp4bb] [OT] Structure-related pun needed urgently

2019-08-15 Thread Gerard DVD Kleywegt
volve nucleic acids? I’m afraid protein structure puns might be a bit outside my domain. — Bill On Aug 15, 2019, at 4:42 AM, Gerard DVD Kleywegt wrote: Dear CCP4BB-ers, Once again I turn to you in my hour of need. I *urgently* need a side-splittingly funny, and ideally punny, structure-rela

[ccp4bb] [OT] Structure-related pun needed urgently

2019-08-15 Thread Gerard DVD Kleywegt
Dear CCP4BB-ers, Once again I turn to you in my hour of need. I *urgently* need a side-splittingly funny, and ideally punny, structure-related sentence/statement/claim/expression to put in a speech bubble attached to a life-size bobblehead version of yours truly (don't ask)! I know there are

Re: [ccp4bb] improper rotation matrix

2018-03-15 Thread Gerard DVD Kleywegt
If you have a copy of MOLEMAN2 lying around, you can use the XYz DIstort command to do exactly this: http://xray.bmc.uu.se/usf/moleman2_man.html#S77 --Gerard On Mon, 12 Mar 2018, Franck Coste wrote: Hi all, I'd like to apply an improper rotation matrix to PDB files but it seems it's not al

[ccp4bb] EMBL-EBI user survey

2017-06-27 Thread Gerard DVD Kleywegt
Dear colleagues, EMBL-EBI (http://www.ebi.ac.uk/) is running a worldwide survey to understand usage of its resources (there are several dozen, including UniProt, Ensembl, ChEMBL, EuropePMC, PDBe, EMDB/EMPIAR and many more). We would like to ask you to forward this request within your departmen

Re: [ccp4bb] Refmac5 and Coot for refining cryo-EM structures

2017-02-01 Thread Gerard DVD Kleywegt
The main issue is that carboxyls seem to be invisible and Coot tries to fit them as though the map had them there Well, if the atoms are part of the model, then Coot will try to fit them to the "data." I routinely chop off GLU and ASP side-chain when modelling into cryo-EM maps (that's what th

[ccp4bb] EMBL-EBI is recruiting a Team Leader, Cellular Structure and 3D Bioimaging

2017-01-11 Thread Gerard DVD Kleywegt
Hi all, We are seeking to recruit a Team Leader for the Cellular Structure & 3D Bioimaging team at the European Bioinformatics Institute (EMBL-EBI) located at the Wellcome Trust Genome Campus near Cambridge in the UK. EMBL-EBI is a world-leader in archival and dissemination of 3D biomacromolec

[ccp4bb] Message from the Uppsala EDS: "Morituri te salutant"

2016-12-13 Thread Gerard DVD Kleywegt
Hi all, After tirelessly serving the scientific community with (mostly) beautiful maps for two decades, the Uppsala Electron Density Server (EDS; http://eds.bmc.uu.se/) is now reaching the end of its life (in fact, it has been living on borrowed time for several years already). Some time in 20

[ccp4bb] Apply now for an EMBL-EBI course in "Structural Bioinformatics"

2015-07-08 Thread Gerard DVD Kleywegt
Hi all, Applications are invited for a course on Structural Bioinformatics that is being organised by EMBL-EBI and that will be held from 12-16 October 2015. This course will explore bioinformatics data resources and tools that are available for the interpretation and exploitation of biomacrom

Re: [ccp4bb] Alternative ways to get electron density map other than EDS server

2015-06-10 Thread Gerard DVD Kleywegt
It works again now. Sorry for the inconvenience. --Gerard On Tue, 9 Jun 2015, Xiao Lei wrote: Hi All, I am trying to get electron density map of some pdb structures, I know there is a database called "Electron density server" (EDS http://eds.bmc.uu.se/eds). But somehow these days I can not c

[ccp4bb] Vacancy at PDBe for an experienced scientific programmer (validation and structure analysis)

2015-05-29 Thread Gerard DVD Kleywegt
Dear CCP4BB-ers, The Protein Data Bank in Europe (PDBe; http://pdbe.org/) is urgently seeking to recruit an experienced scientific programmer to develop and maintain validation and analysis tools for biomacromolecular structure data. Applicants should ideally be established structural biologis

[ccp4bb] Job opening for a scientific programmer ("PDB & SAS") at PDBe

2015-04-20 Thread Gerard DVD Kleywegt
Hi all, We have an opening for a scientific programmer to work (1) on the incorporation of small-angle scattering (SAS) data into the wwPDB Deposition and Annotation system and (2) on presentation and dissemination of SAS data through the PDBe website. The project (which will last for 18 month

[ccp4bb] Vacancy for a scientific database curator at PDBe

2015-03-26 Thread Gerard DVD Kleywegt
Hi all, We are looking to recruit an expert structural biologist (with experience in structure determination) to join the Protein Data Bank in Europe curation team (PDBe: pdbe.org) at the European Bioinformatics Institute (EMBL-EBI, Cambridge, UK) as a Scientific Database Curator. The work inv

[ccp4bb] Vacancy for a Scientific Programmer Bioimaging & EMPIAR at PDBe

2015-03-17 Thread Gerard DVD Kleywegt
Hi all, We are looking to recruit an experienced and motivated "Scientific Programmer Bioimaging & EMPIAR" to join the Protein Data Bank in Europe (PDBe) team at the European Bioinformatics Institute (EBI) located on the Wellcome Trust Genome Campus near Cambridge in the UK. PDBe has recentl

[ccp4bb] Reminder: 3 vacancies at PDBe - closing this week

2015-01-26 Thread Gerard DVD Kleywegt
Hi all, This is just a quick reminder that the application period for our 3 vacancies is closing this Friday at midnight. We are seeking to recruit: - two curators (PDB/EMDB) - http://ig14.i-grasp.com//fe/tpl_embl01.asp?newms=jj&id=53264&aid=15470 - one web front-end developer - http://ig1

[ccp4bb] Vacancies for *TWO* scientific database curators at PDBe

2014-12-17 Thread Gerard DVD Kleywegt
Hi all, We are looking to recruit *TWO* expert structural biologists to join the Protein Data Bank in Europe curation team (PDBe: pdbe.org) at the European Bioinformatics Institute (EMBL-EBI, Cambridge, UK) as Scientific Database Curators. The work involves annotating preliminary PDB and Elect

[ccp4bb] Vacancy for a web-developer at PDBe

2014-12-17 Thread Gerard DVD Kleywegt
Hi all, We are looking to recruit an experienced Web Front-End Developer with an interest in biological data to work within the Protein Data Bank in Europe team (PDBe; pdbe.org) at the European Bioinformatics Institute (EMBL-EBI) in Cambridge (UK). For more information, please surf to: h

[ccp4bb] Vacancies for scientific programmers in the EMDB team at the Protein Data Bank in Europe (PDBe)

2014-06-12 Thread Gerard DVD Kleywegt
Dear all, The EMDB team at the Protein Data Bank in Europe (PDBe; http://pdbe.org) has two vacancies for scientific programmers to work on an exciting new MRC and BBSRC funded project to help bridge the worlds of cellular and molecular structural biology. The project aims to develop: 1) a we

Re: [ccp4bb] EDSTATS for an extracted fragment

2014-06-11 Thread Gerard DVD Kleywegt
What you want is a test for how well each model agrees with its own map. It is fair to argue that the model that is more self-consistent (agrees better with its own map) is the better model. But you won't learn that by comparing model A to map B. However, conversely, if your modified model fi

Re: [ccp4bb] AW: [ccp4bb] map manipulation questions

2014-05-20 Thread Gerard DVD Kleywegt
MAPMAN contains several related options, e.g. CEll, SPacegroup, TRanslate and GTranslate, PAste (see the manual for caveats - http://xray.bmc.uu.se/usf/mapman_man.html ). Saving as an ASCII file and editing may also work, if you know what you are doing. --Gerard On Tue, 20 May 2014, Edwar

Re: [ccp4bb] 100.000?

2014-05-11 Thread Gerard DVD Kleywegt
:33 PM, Gerard DVD Kleywegt wrote: See: http://www.wwpdb.org/news/news_2014.html#06-May-2014 Even if you don't deposit anything, we'll reach the 100,000-entry milestone with next Wednesday's release :-) --Gerard On Fri, 9 May 2014, mesters wrote: Great, just a few more struct

Re: [ccp4bb] 100.000?

2014-05-10 Thread Gerard DVD Kleywegt
See: http://www.wwpdb.org/news/news_2014.html#06-May-2014 Even if you don't deposit anything, we'll reach the 100,000-entry milestone with next Wednesday's release :-) --Gerard On Fri, 9 May 2014, mesters wrote: Great, just a few more structures to deposit and then 100.000 structures to c

Re: [ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-24 Thread Gerard DVD Kleywegt
Hi all, I don't know why my posting about validation reports re-appeared several times. The mail headers show that all 4 came through the domain ouhsc.edu but why they would be resent to ccp4bb is not clear, nor why this only happened with my posting. --Gerard

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see https://urldefense.proofpoint.com/v1/url?u=http://www.wwpdb.org/news/news_2014.html%2318-March-2014&k=7DHVT22D9IhC0F3WohFM

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see https://urldefense.proofpoint.com/v1/url?u=http://www.wwpdb.org/news/news_2014.html%2318-March-2014&k=7DHVT22D9IhC0F3WohFM

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see https://urldefense.proofpoint.com/v1/url?u=http://www.wwpdb.org/news/news_2014.html%2318-March-2014&k=7DHVT22D9IhC0F3WohFM

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-23 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see https://urldefense.proofpoint.com/v1/url?u=http://www.wwpdb.org/news/news_2014.html%2318-March-2014&k=7DHVT22D9IhC0F3WohFM

Re: [ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-18 Thread Gerard DVD Kleywegt
es.fr, philippe_be...@yahoo.fr URLs: http://lcrbw.pharmacie.univ-paris5.fr/ , http://lcrbw.pharmacie.univ-paris5.fr/spip.php?article18 De : Gerard DVD Kleywegt ? : CCP4BB@JISCMAIL.AC.UK Envoy? le : Mercredi 16 avril 2014 19h01

[ccp4bb] Validation reports for all X-ray structures in the PDB

2014-04-16 Thread Gerard DVD Kleywegt
Hi all, You may not have noticed, but 19 March 2014 was VR Day - the day that new style wwPDB validation reports for all X-ray structures were made publicly available - see http://www.wwpdb.org/news/news_2014.html#18-March-2014 The validation-related files for individual X-ray PDB entries can

[ccp4bb] Stand-alone wwPDB X-ray validation server

2013-12-02 Thread Gerard DVD Kleywegt
Dear colleagues, The wwPDB partners are pleased to announce that X-ray structure validation reports can now be generated on demand by macromolecular crystallographers by using the new stand-alone wwPDB validation server. For the full scoop, see: http://wwpdb.org/news/news_2013.html#27-Novembe

Re: [ccp4bb] Electron density server

2013-10-26 Thread Gerard DVD Kleywegt
The server has been rebooted and appears to be working again. --Gerard On Fri, 25 Oct 2013, Rojan Shrestha wrote: Hello, Is EDS (electron density server) dead? In the absence of EDS, how can be mtz file directly downloaded? Regards, Rojan Best wishes, --Gerard **

Re: [ccp4bb] What kind of reflection data to deposit to PDB

2013-09-17 Thread Gerard DVD Kleywegt
a bit like having your cake and NOT eating it. It is strange to hear on a discussion board that recently considered the advantages of depositing complete image data, that a case will have to be made for allowing the deposition of full unmerged datasets. ++Martyn On 16/09/2013 14:03, Gerard

Re: [ccp4bb] What kind of reflection data to deposit to PDB

2013-09-16 Thread Gerard DVD Kleywegt
Dear all, At present, unmerged data cannot be handled properly as part of a PDB deposition. One reason for this is that changes to the mmCIF/PDBx data model will be required (at the moment, hkl must be unique within the reflection data, which is logical for merged data but precludes handling o

Re: [ccp4bb] structural search for homologs in pdb?

2013-08-22 Thread Gerard DVD Kleywegt
On Thu, 22 Aug 2013, Gloria Borgstahl wrote: We have a protein sequence that probably contains OB folds. What is the best way to search for the top structural homologs to this sequence in the pdb? G Hi Gloria, If you expect decent sequence simnilarity to one or more proteins in the PDB, an

[ccp4bb] Announcement: wwPDB Workshop on mmCIF/PDBx for Programmers, 20/21 Nov-13, Cambridge (UK)

2013-08-01 Thread Gerard DVD Kleywegt
wwPDB Workshop on mmCIF/PDBx for Programmers What, why and how? -- The world of the PDB will be changing rapidly and profoundly over the next few years. A major change will involve the transition from PDB to mmCIF/PDBx as the principa

Re: [ccp4bb] Definition of diffractometer

2013-06-28 Thread Gerard DVD Kleywegt
As for Gerard's follow up, I remind him of the immortal wisdom of Jack Handey: "Maybe in order to understand mankind, we have to look at the word itself. Basically, it's made up of two separate words ? "mank" and "ind." What do these words mean? It's a mystery, and that's why so is mankind."

Re: [ccp4bb] Definition of diffractometer

2013-06-20 Thread Gerard DVD Kleywegt
do, I believe has to do with smell, and kilometer is hyphenated kilo-meter, no kil-ometer, so the origin of that word is nothing to do with 'ometer'. Remembering stuff from your school days help a great deal understanding the world around you ;-) Best, Tim On 06/20/2013 01:14 AM, Gerard DVD

Re: [ccp4bb] Definition of diffractometer

2013-06-19 Thread Gerard DVD Kleywegt
Wait, so a geometer measures ges, an odometer measures ods, and a kilometer measures kils? --dvd On Thu, 20 Jun 2013, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Ed, to me, an '-ometer' is a device that measures whatever you put in front of the 'o', so in case of a

[ccp4bb] "Formageddon" is upon us... Important news from wwPDB!

2013-05-24 Thread Gerard DVD Kleywegt
Dear colleagues, I would like to draw your attention to a notification from the wwPDB partners about "Deposition and Release of PDB Entries Containing Large Structures" - see: http://www.wwpdb.org/news/news_2013.html#22-May-2013 There are major changes afoot in the way large struct

Re: [ccp4bb] DNA structures superimpose

2013-04-12 Thread Gerard DVD Kleywegt
LSQMAN aligns just about anything, incl. DNA and RNA - http://xray.bmc.uu.se/usf/lsqman_man.html There's a ready-to-use macro that will do all the hard work for you - ftp://xray.bmc.uu.se/pub/gerard/omac/align_rna.lsqmac - there's one line that may need editing, it defines the name of the nomi

[ccp4bb] Vacancy at PDBe for an enthusiastic junior annotator

2012-12-19 Thread Gerard DVD Kleywegt
Hi all, The Protein Data Bank in Europe (PDBe; pdbe.org) is looking to recruit a junior structural biologist to join the PDBe curation team at the EBI near Cambridge, UK. Applicants should be computer-literate and possess a recent PhD in some area of structural biology or structural chemistry

Re: [ccp4bb] dihedral backbone generator

2012-11-13 Thread Gerard DVD Kleywegt
If you have an old copy of MOLEMAN (not MOLEMAN2!) lying around, this can be done very easily (ever since it was programmed on Valentine's Day 1993, in fact - I even remember who my Valentine was :-) - see: http://xray.bmc.uu.se/usf/moleman_man.html#S13 - READ your original model (PDB fi

Re: [ccp4bb] fragment searching

2012-11-01 Thread Gerard DVD Kleywegt
This sounds like a job for SPASM. We used it to find instances of left-handed helices in the PDB. See: - SPASM: http://www.ncbi.nlm.nih.gov/pubmed/9917419 - Left-handed helices: http://www.ncbi.nlm.nih.gov/pubmed/15740737 The database for SPASM hasn't been updated for a few years, but it may g

[ccp4bb] Vacancy at PDBe for an enthusiastic junior annotator

2012-10-09 Thread Gerard DVD Kleywegt
Hi all, The Protein Data Bank in Europe (PDBe; pdbe.org) is looking to recruit an expert structural biologist to join the PDBe curation team at the EBI near Cambridge, UK. Applicants should be computer-literate and possess a recent PhD in some area of structural biology or structural chemistry

[ccp4bb] EDS server woes resolved

2012-07-20 Thread Gerard DVD Kleywegt
Dear all, The EDS server was unfortunately down for a number of days. However, as of yesterday it is up and running again. Apologies for the inconvenience. http://eds.bmc.uu.se/ --Gerard **

[ccp4bb] A little bit of sunshine from the Protein Data Bank in Europe (pdbe.org)

2012-07-12 Thread Gerard DVD Kleywegt
Hi all, Twice a year, the Protein Data Bank in Europe (PDBe; http://pdbe.org) releases new, improved and updated versions of its tools and resources. Below is a brief description of new features and services that have been released this summer (or what passes as summer in the UK). As always, t

[ccp4bb] Sunhats for plants

2012-07-09 Thread Gerard DVD Kleywegt
Hi all, Plants suffer from DNA damage caused by ultraviolet light in the same way that humans do. Unlike us though, they cant put on a sunhat (or move to England) to avoid the suns rays. Read more about how plants sense UV-B light and turn on a suite of genes to protect their DNA against its d

Re: [ccp4bb] pdb sequence search

2012-06-23 Thread Gerard DVD Kleywegt
Because I want all the structures of a particular protein itself, not it's homologues. I just went through several cycles of reducing E-value down to If you know the UniProt accession code of your protein, then UniPDB is your friend - pdbe.org/unipdb If not, try pdbe.org/fasta where you can

[ccp4bb] Software and servers in Uppsala

2012-06-21 Thread Gerard DVD Kleywegt
Hi all, In the past couple of years, Mark Harris in Uppsala has developed a bunch of programs and servers that are useful for crystallographers, structural biologists and structural bioinformaticians. Some of his programs are listed here: http://xray.bmc.uu.se/markh/programs.html M

[ccp4bb] Quite interesting Lord of the RING

2012-05-31 Thread Gerard DVD Kleywegt
Hi all, E3 ubiquitin ligase is responsible for flagging proteins for degradation by transferring ubiquitin from a donor protein onto the molecule to be degraded. It is activated by phosphorylation of a tyrosine which promotes a huge conformational change, swinging its RING domain 180 degrees t

Re: [ccp4bb] sequence format conversion

2012-05-08 Thread Gerard DVD Kleywegt
A good tool should leave "b" as is: it is ASX (the standard ambiguity code for ASP or ASN). "j", "o" and "u" are a different matter :-) http://www.uniprot.org/manual/non_std "Selenocyteine [sic!] and pyrrolysine are represented in the sequence using the one-letter codes U for selenocysteine an

Re: [ccp4bb] wwPDB and CCDC

2012-04-13 Thread Gerard DVD Kleywegt
Hi Paul, You saw the wwPDB/CCDC JPG in my PPT at GSK :-) Yes, wwPDB and CCDC have signed an MoU. In pounds and pennies it means, amongst a number of other things, that wwPDB will be allowed to use Mogul in its validation pipeline and that wwPDB will be allowed to incorporate and redistribute

[ccp4bb] A creative and challenging job in science communication - join PDBe as its Outreach Coordinator!

2012-04-11 Thread Gerard DVD Kleywegt
Are you an aspiring science communicator who has a wonderful way with words? The Protein Data Bank in Europe (PDBe; http://pdbe.org/) is looking for an enthusiastic 'jack of all trades', to coordinate its outreach activities. We are looking for someone who will raise the profile of PDBe through

[ccp4bb] CCP-EM positions now available

2012-04-05 Thread Gerard DVD Kleywegt
[Cross-posted from the 3DEM mailing list.] --Gerard -- Forwarded message -- Date: Wed, 4 Apr 2012 16:34:39 +0100 From: Helen Saibil To: 3DEM Mailing List <3...@ncmir.ucsd.edu> Subject: [3dem] CCP-EM positions now available Dear Colleagues, We have been awarded a Partnership gr

Re: [ccp4bb] one datum many data? [was Re: [ccp4bb] very informative - Trends in Data Fabrication]

2012-04-02 Thread Gerard DVD Kleywegt
ure: http://en.wikipedia.org/wiki/German_humor Andreas (still living on Sunday time) On 02/04/2012 4:03, Gerard DVD Kleywegt wrote: Dear Manfred, Outside Germany, such excursions are called "humour". If you are interested, here is the Wikipedia page for it: http://en.wikipedia.or

Re: [ccp4bb] one datum many data? [was Re: [ccp4bb] very informative - Trends in Data Fabrication]

2012-04-02 Thread Gerard DVD Kleywegt
Dear Manfred, Outside Germany, such excursions are called "humour". If you are interested, here is the Wikipedia page for it: http://en.wikipedia.org/wiki/Humour --Gerard PS: It was on a Sunday so all levity was perpetrated in people's own time. Today we'll all be serious again and frown and

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-01 Thread Gerard DVD Kleywegt
http://trololololololololololo.com/ Trollus, Trollum, Trolli, Trollo, Trolli, Trollos, Trollorum, Trollis. David C. Briggs PhD Father, Structural Biologist and Sceptic University of Manchester E-mail: david.c.bri...@manchester.ac.uk ==

Re: [ccp4bb] one datum many data? [was Re: [ccp4bb] very informative - Trends in Data Fabrication]

2012-04-01 Thread Gerard DVD Kleywegt
Is it to late to refer to data as if there were more than one of them? Is it too late to explain the difference between "to" and "too"? --A much mellowed CD

[ccp4bb] Let's GO, with Dora the PDBeXplorer!

2012-03-01 Thread Gerard DVD Kleywegt
Hi all, As you may recall, the Protein Data Bank in Europe (PDBe; http://pdbe.org) has launched a number of PDB archive browsers in the past two years. These allow users to explore and analyse what is in the PDB based on concepts and classifications they are familiar with, such as the EC syste

Re: [ccp4bb] Server or software for B factor analysis

2012-02-23 Thread Gerard DVD Kleywegt
MOLEMAN2 is your friend. Stats: http://xray.bmc.uu.se/usf/moleman2_man.html#S50 Plots: http://xray.bmc.uu.se/usf/moleman2_man.html#S57 --dvd Will you please tell me a server of software which can draw a curve for the B factor of the atoms in a protein PDB file from the first residue to the

[ccp4bb] EMBO Practical Course: Computational structural biology - from data to structure to function

2012-02-20 Thread Gerard DVD Kleywegt
Hi all, In April we will once again organise the EMBO practical course on "Computational structural biology - from data to structure to function". The application deadline is only a week away - 24 February. For more information about the course and how to apply, surf to: http://www.e

[ccp4bb] Quipping about clamping...

2012-02-03 Thread Gerard DVD Kleywegt
Hi all, As many of you know by now, the Protein Data Bank in Europe (PDBe; http://pdbe.org) regularly produces Quips, short interactive stories about QUite Interesting Pdb Structures (http://pdbe.org/quips). Quips articles address biologically interesting aspects of one or more PDB entries fro

[ccp4bb] Winter wotsits from the Protein Data Bank in Europe (pdbe.org)

2012-02-03 Thread Gerard DVD Kleywegt
Hi all, The Protein Data Bank in Europe (PDBe; http://pdbe.org) releases new, improved and updated versions of its tools and resources twice a year. Now it's time for the winter update. Below is a brief description of new features and services. As always, the URL http://pdbe.org will take you

Re: [ccp4bb] reliable/unreliable maps?

2012-01-10 Thread Gerard DVD Kleywegt
There can be many different reasons why EDS calculates an R-value that is different from the one reported by the authors - some of these are listed here: http://eds.bmc.uu.se/eds/eds_help.html#PROBLEMS Back in the "dark ages" (actually, the late 90s) we arbitrarily decided to use a tolerance o

[ccp4bb] EBI and PDBe services temporarily unavailable

2012-01-06 Thread Gerard DVD Kleywegt
Due to an as yet unspecified "explosion in a network duct in London", the EBI in Hinxton (where all PDBe services, including deposition, are hosted) is currently cut-off from its London data centres (through which all EBI web and ftp traffic is routed). At present, it looks like normal PDBe serv

[ccp4bb] Seasonal Quips about Christmas Disease

2011-12-23 Thread Gerard DVD Kleywegt
Hi all, If you should suffer from Christmas Disease, and you were to cut yourself while carving the turkey, you could be in trouble! Find out why in the last episode for 2011 of Quips, PDBe's collection of interactive stories about QUite Interesting Pdb Structures. To access this Quips episo

[ccp4bb] Heads-up: Reduced PDBe services between 24 December and 2 January

2011-12-19 Thread Gerard DVD Kleywegt
Hi all, This is to inform PDB/EMDB depositors (note: at PDBe only) and users of PDBe services (http://pdbe.org/) that we will be operating with a reduced level of service in the holiday season: - this week, we will do our best to process entries that are deposited before Friday, but cannot g

[ccp4bb] (Off-topic) X-mas gift idea for cool scientists?

2011-12-02 Thread Gerard DVD Kleywegt
Hi all, Someone pointed me to this: http://cdn3.spiegel.de/images/image-287176-galleryV9-qokb.jpg Apparently, it is a page from this book: http://www.amazon.co.uk/Science-Ink-Tattoos-Obsessed/dp/1402783604 Personally, if I had to get a tramp stamp, it would obviously be of 1cbs (http://pdb

Re: [ccp4bb] Superpositions: Deviation by Residue

2011-11-30 Thread Gerard DVD Kleywegt
Dear Crystallographers, is there a ccp4 program--or otherwise--which can compute ca-ca distances of corresponding residues between two superposed structures? You mean to produce something like this? http://xray.bmc.uu.se/usf/pics/distplot_1chr.gif That can be done with LSQMAN - http://xray.b

[ccp4bb] Quips about the receptor-binding needle of bacteriophage T4

2011-11-25 Thread Gerard DVD Kleywegt
Hi all, As you may know, the Protein Data Bank in Europe (PDBe; pdbe.org) regularly produces Quips, short stories about QUite Interesting Pdb Structures (pdbe.org/quips). Quips address biologically interesting aspects of one or more PDB entries, coupled with animated and interactive graphics v

[ccp4bb] Oops-a-daisy! [Re: In the mood for some LEGO DNA to celebrate PDB40?]

2011-11-16 Thread Gerard DVD Kleywegt
iting before I hit ^X , obviously. --Gerard On Tue, 15 Nov 2011, Gerard DVD Kleywegt wrote: Hi all, I came across this YouTube clip the other day that is well worth 3 1/2 minutes of your time: http://www.youtube.com/watch?v=Dhs1YO5nqXA It was made by Tommy Christensen and shows how he

[ccp4bb] In the mood for some LEGO DNA to celebrate PDB40?

2011-11-15 Thread Gerard DVD Kleywegt
Hi all, I came across this YouTube clip the other day that is well worth 3 1/2 minutes of your time: http://www.youtube.com/watch?v=Dhs1YO5nqXA It was made by Tommy Christensen and shows how he built a model of DNA out of LEGO bricks (of PDB entry 2DAU, to be precise) to celebrate th

[ccp4bb] RFI on access to digital data

2011-11-08 Thread Gerard DVD Kleywegt
Relevant to the discussion about archiving image data: http://federalregister.gov/a/2011-28621 --Gerard ** Gerard J. Kleywegt http://xray.bmc.uu.se/gerard mailto:ger...@xray.bmc.uu.se *

[ccp4bb] Vacancy for Scientific Database Curator (Structural Biology) at the EBI

2011-11-08 Thread Gerard DVD Kleywegt
Hi all, The UniProt (uniprot.org) team at the EBI (www.ebi.ac.uk) currently has a vacancy for a structural biology curator. From the job description: "The curator will be mainly involved with the collection, organisation and dissemination of data on biological macromolecular structures. (S)he

Re: [ccp4bb] To archive or not to archive, that's the question!

2011-10-28 Thread Gerard DVD Kleywegt
On Friday, October 28, 2011 02:02:46 pm Gerard DVD Kleywegt wrote: I'm a tad disappointed to be only in fourth place, Colin! What has the Pope ever done for crystallography? http://covers.openlibrary.org/b/id/5923051-L.jpg Fock'n'Pope! Great find, Ethan! So maybe he deserv

Re: [ccp4bb] To archive or not to archive, that's the question!

2011-10-28 Thread Gerard DVD Kleywegt
nt to come back as the bond market. You can intimidate everyone. --James Carville, Clinton campaign strategist" Thanks for the comprehensive reply Regards Colin -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Gerard DVD Kleywegt Sent: 28 Oc

[ccp4bb] To archive or not to archive, that's the question!

2011-10-28 Thread Gerard DVD Kleywegt
Hi all, It appears that during my time here at Cold Spring Harbor, I have missed a small debate on CCP4BB (in which my name has been used in vain to boot). I have not yet had time to read all the contributions, but would like to make a few points that hopefully contribute to the discussion an

[ccp4bb] Heads-up: PDBe service interruption 21-24 October

2011-10-17 Thread Gerard DVD Kleywegt
Dear PDBe users and depositors, Due to essential maintenance of the computers in the campus data centre this coming weekend, all web, ftp and e-mail services of the Protein Data Bank in Europe (PDBe; pdbe.org), as well as most other EBI services, will be unavailable from Friday 21 October 11 a

[ccp4bb] Quips about "stunning" software and the first structure it helped solve

2011-10-14 Thread Gerard DVD Kleywegt
Hi all, The Protein Data Bank in Europe (PDBe; pdbe.org) regularly produces Quips, short stories about QUite Interesting Pdb Structures (pdbe.org/quips). Quips address biologically interesting aspects of one or more PDB entries, coupled with interactive graphics views and often a mini-tutorial

[ccp4bb] First contours of a vision for the future of validation at the PDB

2011-10-14 Thread Gerard DVD Kleywegt
(Posted on behalf of wwPDB) The Worldwide Protein Data Bank (wwPDB; wwpdb.org) is pleased to direct PDB depositors and users to the recommendations of the wwPDB X-ray Validation Task Force (VTF) that were published in the journal Structure this week (2011, vol. 19: 1395-1412; http://www.cell.c

[ccp4bb] Vacancy at PDBe for an enthusiastic junior annotator

2011-09-20 Thread Gerard DVD Kleywegt
Hi all, The Protein Data Bank in Europe (PDBe; pdbe.org) is looking to recruit an expert structural biologist to join the PDBe curation team at the EBI near Cambridge, UK. Applicants should be computer-literate and possess a recent PhD in some area of structural biology or structural chemistry

[ccp4bb] Quips about greasy pockets

2011-09-14 Thread Gerard DVD Kleywegt
Hi all, As you may recall, the Protein Data Bank in Europe (PDBe; pdbe.org) regularly produces Quips, short stories about QUite Interesting Pdb Structures (pdbe.org/quips). Quips address biologically interesting aspects of one or more PDB entries, coupled with interactive graphics views and of

[ccp4bb] Reminder - EMBO Practical Course on "Computational structural biology - from data to structure to function"

2011-09-08 Thread Gerard DVD Kleywegt
Hi all, Just a quick reminder that the deadline for applications for this EMBO practical course is 30 September. See: http://www.ebi.ac.uk/training/handson/course_110912_structures.html#registration --Gerard -- Forwarded message -- Hi all, From 14-18 November, an EMBO Pract

[ccp4bb] Asset stripping the Uppsala Software Factory...

2011-09-02 Thread Gerard DVD Kleywegt
Hi all, Unfortunately, I am no longer able to support or maintain (let alone develop or port to new OS versions) any of my old USF programs. For this reason, Mark Harris (http://xray.bmc.uu.se/markh/email.html) has made a distribution kit with source code (yes, Fortran77...) and compilation sc

Re: [ccp4bb] EDS server

2011-09-02 Thread Gerard DVD Kleywegt
Hi all, Simple question, is there a way I can upload my own data into the EDS server? I see only place for it to take from data already published in the PDB. First of all, if you deposit at PDBe, EDS will be run on your deposition and you can access the results after annotation. Second, RCSB

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