Re: [ccp4bb] Fwd: HR3699, Research Works Act

2012-02-17 Thread John R Helliwell
Dear Colleagues, Further to Herbert's summary, which I support, the publishers allowing the deposition of their published version/PDF in Institutional Repositories can be found listed here:- http://www.sherpa.ac.uk/romeo/PDFandIR.php?la=en Best wishes, John On Thu, Feb 16, 2012 at 6:52 PM,

[ccp4bb] EMBL Advanced Course: Hybrid Structural Biology Approaches

2012-02-17 Thread Margret Fischer
REGISTRATION NOW OPEN!! EMBL Advanced Course: Hybrid Structural Biology Approaches EMBL Hamburg, Germany Monday 11 June - Saturday 16 June 2012 Organisers: V.Lamzin (EMBL Hamburg), R. Meijers (EMBL Hamburg), C.Sachse (EMBL Heidelberg), T.Schneider (EMBL Hamburg), D.Svergun (EMBL Hamburg),

Re: [ccp4bb] choice of wavelength

2012-02-17 Thread Colin Nave
Bart Diffracted intensity goes up by the cube of the wavelength, but so does absorption and I don't know exactly about radiation damage. I think this statement should be As an approximation, diffracted intensity (integrated) goes up by the square of the wavelength, but so does absorbed

[ccp4bb] modelling C-terminal COOH in coot

2012-02-17 Thread Hubing Lou
Dear all, I have a structure solved by molecular replacement. The C-terminus at the end of the chain shows as CO, not COOH. How do I make it into COOH in COOT? I tried to place an O in the relevant position, but seems not working this way. Thanks, Hubing

Re: [ccp4bb] modelling C-terminal COOH in coot

2012-02-17 Thread Antony Oliver
There is a button for doing this - add OXT, which if I recall is hidden in the other modelling tools menu. Tony. Sent from my iPhone On 17 Feb 2012, at 10:26, Hubing Lou louhub...@gmail.com wrote: Dear all, I have a structure solved by molecular replacement. The C-terminus at the end

[ccp4bb] Opinion on automation

2012-02-17 Thread Theresa H. Hsu
Dear crystallographers I would like to get some opinion. For someone beginning to learn basic crystallography including indexing, scaling ..., should I start with automated tool like Xia2? Or is manual method for each step better for learning? Thank you. Theresa

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread Poul Nissen
Dear theresa xia2 does a great job so it can be used as your reference when processing your data manually, either for learning or improvement. When comparing different processing programs and protocols try to judge data quality by some objectice criteria like HA site identification, anomalous

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread Graeme Winter
Dear Theresa, My answer would be - it depends. If you are in the business of learning crystallography, then I would absolutely suggest you start from doing everything by hand. Indeed, if you really want to get stuck in I would suggest starting with the programs you need (mosflm, scala, truncate

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread Liz Potterton
Hello Teresa, I need to disagree with Graeme over the idea that ccp4i 'hides' what is happening. If you care to you can see all the gorey details of command files, log files etc.. You can run the programs one step at a time and with various modes with ccp4i and iMosflm and learn something of

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread Harry Powell
Hi In addition to what Poul and Graeme have said, it may be worthwhile attending one of the fine protein crystallography schools that are run, where you will hear lectures on integration scaling etc that attempt to explain the basics of what's being done, and probably have a couple of

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread eugene . krissinel
This is actually very true, I simply want to support/enforce Liz's statement by adding that ccp4i indeed provides for both ends: from elementary scripts, useful for experts, to a rather large-scale automated processing where low-level details are not on the front page, which is more useful for

[ccp4bb] xia2 error

2012-02-17 Thread Stephen Carr
Dear all, I have come across an error when trying to run xia2 (version 0.3.3.1) via the ccp4 gui see below, #CCP4I TERMINATION STATUS 0 Error from script /home/applications/CCP4-6.2.0/ccp4-6.2.0/ccp4i/scripts/xia2.script: no files matched glob pattern *.log #CCP4I TERMINATION TIME 17 Feb 2012

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread jens Preben Morth
After putting up your quote in the lab, a student quickly replied To do and fail is to remember and to understand :-) On 2/17/12 1:43 PM, Harry Powell wrote: Hi In addition to what Poul and Graeme have said, it may be worthwhile attending one of the fine protein crystallography schools that

[ccp4bb] HKL2000/3000 Error

2012-02-17 Thread Rajintha Bandaranayake
Hello all, I'm trying set up the latest version of HKL-2000 to be able to work with .cbf files and I get the following error when trying to run it. ~~~ HKL-3000 version 701c3 Checking program versions ... Error: could not read denzo_3d program

Re: [ccp4bb] HKL2000/3000 Error

2012-02-17 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello Rajintha, the binary denzo_3d is most likely not compatible with your operating system / your computer architecture. Can you send the output of the command file /usr/local/bin/denzo_3d issued from the command line? My guess is that this will

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread Bosch, Juergen
You would hope one learns something from failed experiments. I feel prehistoric now after Liz comment. Jürgen .. Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe

Re: [ccp4bb] Opinion on automation

2012-02-17 Thread Sanishvili, Ruslan
Hi Harry, Are you advertising our CCP4 Summer School coming up in June at APS? If not, then I'll shamelessly plug in: http://www.ccp4.ac.uk/schools/APS-school/ And if one visits previous years' school links, there are plenty of lectures posted. Thanks, N. Ruslan Sanishvili (Nukri), Ph.D.

[ccp4bb] still... problems with COOT and Pymol stereo

2012-02-17 Thread Elias Fernandez
Dear CCP4ers, I'd sent this e-mail out a week or so ago. I'm still struggling with the 3D kit and 2 monitors. I'd purchased a stereo monitor from Sharper Technology with a Planar SA2311W stereo 3D LCD and the Nvidia 3D vision kit. However, I'm having a problem with the dual monitor setup.

Re: [ccp4bb] xia2 error

2012-02-17 Thread Graeme Winter
Dear Steve, Thanks for getting in touch. It seems that for some reason the ccp4i interface to xia2 is not currently working correctly. I will look into this and get back to you with a fix, it currently has me confused. Best wishes, Graeme On 17 February 2012 12:54, Stephen Carr

Re: [ccp4bb] xia2 error

2012-02-17 Thread Graeme Winter
Dear Steve, There seems to be an error in the xinfo file making logic - if you set the project and crystal ID at the top of the GUI it works fine. If not there is an error in the xinfo file which it seems causes xia2 to silently exit. That's two bugs then. Thanks again best wishes, Graeme On

[ccp4bb] Brown University Structural Biology Core Facility Manager Position

2012-02-17 Thread Page, Rebecca
Dear CCP4 community, Although this position requires expertise in NMR spectroscopy, I wanted to send the announcement to this community as many crystallographers have colleagues who are NMR spectroscopists that may be interested in this position. Please feel free to forward to anyone you think

Re: [ccp4bb] HKL2000/3000 Error

2012-02-17 Thread Ben Eisenbraun
Hello Rajintha, HKL-3000 version 701c3 Checking program versions ... Error: could not read denzo_3d program version. Program output: dyld: unknown required load command 0x8022 In order to manually test the program run command: /usr/local/bin/denzo_3d Apple introduced a compressed