Re: [ccp4bb] the structures of Nucleic acid

2023-09-18 Thread William G. Scott
The phosphorus absorption edge is about 5.8Å. I've had much better luck with 5-Br-U for anomalous phasing. Molecular replacement with sub-structural fragments can also work: <https://scottlab.ucsc.edu/scottlab/reprints/2010_Scott_Methods.pdf> Yours sincerely, William G. Scott Pro

Re: [ccp4bb] Coot installation issue

2022-09-30 Thread William G. Scott
homebrew heavy-handedly wiped out coocanvas v. 2 when upgrading. I made a temp fix with a sym link as follows: ln -s /usr/local/Cellar/goocanvas/3.0.0/lib/libgoocanvas-3.0.9.dylib /usr/local/lib/libgoocanvas-2.0.9.dylib your path prefix will be different, but you get the idea. > On Sep 30,

Re: [ccp4bb] Phasing a difficult RNA heteroduplex structure

2022-05-06 Thread William G. Scott
ct be solved without resorting to isomorphous replacement, by simply using a small subset of modeled duplexes for molecular replacement. cf: https://doi.org/10.1016/j.ymeth.2010.06.011 It might be worth a try. RNA perhaps inspires hatred because it habitually and bitterly mocks us in silence

Re: [ccp4bb] Coot 0.9.5

2021-03-18 Thread William G. Scott
I’ve compiled it, but am having trouble with the GUI. This is not a big sur problem per se, but rather is the newer GTK+3 X-windows-independent interface. When we get it working, it will be a much nicer mac interface. Apple threw OpenGL under the bus in the last couple of OS updates. > On

Re: [ccp4bb] Issues in new Mac version 10.15

2019-10-16 Thread William G. Scott
Which ones? All of the binaries in $CBIN I have say "Mach-O 64-bit executable x86_64” So that is unlikely the issue. I haven’t installed Catalina yet, as I only have one computer that is new enough. But one of the changes is they have locked down much of the file system, and are urging

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

2019-08-15 Thread William G. Scott
After reflecting on this a bit, I rejected anything dealing with glide planes, and although I initially thought I had something good involving a screw axis of evil, I decided it, too, would probably be lost in translation, not to mention a bit dated. Perhaps something more current, involving

Re: [ccp4bb] Sir Prof. Aaron Klug 1926 - 2018

2018-12-05 Thread William G. Scott
s as much a legacy as his many exceptional contributions to science. Yours sincerely, William G. Scott Professor, Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz Santa Cruz, California 95064 USA http://scottla

Re: [ccp4bb] Asn/Gln - pi-stacking prevalence

2018-11-10 Thread William G. Scott
positive charge, and O has a partial negative charge. (If you think about it, all pi-stacking interactions, from the point of view of classical electrostatics, would be somewhat repulsive.) Good luck with this, and let us know of the outcome. Bill William G. Scott Director, Program

Re: [ccp4bb] coot install problems under Mac OS X 11 (El Capitan)

2017-09-23 Thread William G. Scott
Hi Barry: It is an X11.app bug that has persisted for years now. (It isn’t specific to coot). Briefly, this happens unless you uncheck the checkbox for “Displays have Separate Spaces” in System Preferences>Mission Control William G. Scott Director, Program in Biochemistry and Molecu

Re: [ccp4bb] Coot no GUI

2017-07-28 Thread William G. Scott
coot --no-graphics William G. Scott http://scottlab.ucsc.edu > On Jul 28, 2017, at 1:34 PM, Reza Khayat <rkha...@ccny.cuny.edu> wrote: > > Hi, > > Is it possible to run Coot without the use of GUI? We have some Coot scripts > for a pipeline and we’d like to do

[ccp4bb] Abraham Szöke

2017-01-29 Thread William G. Scott
a multitude of fruitful and productive collaborations throughout a period most normal people would consider retirement. He passed away on Thursday at age 87 from an opportunistic infection while combatting lymphoma. William G. Scott Professor, Department of Chemistry and Biochemistry and The Center

Re: [ccp4bb] FW: [ccp4bb] Fwd: [ccp4bb] just out of totally idle curiosity ...

2016-11-09 Thread William G. Scott
benefit to the scientific community. Yours faithfully, William G. Scott Director, Program in Biochemistry and Molecular Biology Professor, Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz Santa Cruz, California 95064 USA

[ccp4bb] just out of totally idle curiosity ...

2016-11-08 Thread William G. Scott
What’s the job situation in Europe looking like for refugee scientists these days? William G. Scott Director, Program in Biochemistry and Molecular Biology Professor, Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz

[ccp4bb] Latest XQuartz upgrade breaks Coot

2016-09-28 Thread William G. Scott
More regarding" XQuartz upgrade breaks Coot” from people who know more than I do (which admittedly is most everyone, but I digress …): > > Today's Topics: > > 1. Xquartz 2.7.10-rc2 breakage (Jack Howarth) > 2. fink-0.41.0-101 du_sk.t build failure (Patrick Carmack) > > >

Re: [ccp4bb] SUMMARY: Equation Editor woes with Office 2011 for Mac

2015-05-20 Thread William G. Scott
On May 20, 2015, at 5:38 AM, Randy Read rj...@cam.ac.uk wrote: Thanks, as always, to everyone for a thoughtful discussion! Alternatively, as a scientific community, perhaps it is finally time for us to untwist Clippy, bending him backwards and forwards until he snaps at those horrid beady

Re: [ccp4bb] Equation Editor woes with Office 2011 for Mac

2015-05-18 Thread William G. Scott
On May 18, 2015, at 4:31 AM, Nicolas Soler nso...@mrc-lmb.cam.ac.uk wrote: You just have to learn the (easy) equation syntax or just use this: http://www.macupdate.com/app/mac/18172/tex-fog William G. Scott http://scottlab.ucsc.edu/~wgscott

Re: [ccp4bb] CCP4 and Coot Interface can not maximized to full screen on Macbookpro Yosemite

2015-05-15 Thread William G. Scott
Glad it works! It sounds like they finally fixed an X11 bug that has been quite problematic these last few years. Bill William G. Scott http://scottlab.ucsc.edu/~wgscott On May 14, 2015, at 9:06 PM, Xiao Lei xiaolei...@gmail.com wrote: Dear William, I installed the X11 2.7.8_rc1

Re: [ccp4bb] 3BDN, 16.5% Ramachandran Outliers!!!!!

2015-04-27 Thread William G. Scott
knowledge. All the best, Bill William G. Scott Professor, Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz Santa Cruz, California 95064 USA http://scottlab.ucsc.edu/~wgscott On Apr 24, 2015, at 12:52 AM, Robbie

Re: [ccp4bb] PDBcur fails with error message

2015-04-24 Thread William G. Scott
Hi Jeorge: My Luddite approach to such things: grep -v ANISOU original.pdbiso_only.pdb HTH, Bill William G. Scott http://scottlab.ucsc.edu/~wgscott On Apr 24, 2015, at 8:54 AM, jeorgemarley thomas kirtswab...@gmail.com wrote: Dear All, Here is the CCP4 version 6.5

[ccp4bb] [OT]: Can anyone recommend a good reference for creating CVs or resumes for US biotech?

2015-03-25 Thread William G. Scott
sarcasm and strange verb tenses.) If anyone has a good source for successful examples or templates, I would be incredibly grateful. Many thanks in advance. Bill William G. Scott http://scottlab.ucsc.edu/~wgscott

Re: [ccp4bb] OS X yosemite

2015-03-17 Thread William G. Scott
to materialize. YMMV, Bill William G. Scott Professor, Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz Santa Cruz, California 95064 USA http://scottlab.ucsc.edu/~wgscott On Mar 17, 2015, at 4:30 PM, Cygler, Miroslaw

Re: [ccp4bb] CCP4 PATH variable

2015-03-13 Thread William G. Scott
On Mar 13, 2015, at 12:42 PM, Petr Leiman petr.lei...@epfl.ch wrote: this is how we are supposed to use CCP4 today anyway. I’ve never been big on doing what I am told I am supposed to do, so I have been using this: use this to put it at the end of the path: ccp4_first_in_path=0 or this

Re: [ccp4bb] Basic Anomalous Scattering Theory

2015-03-11 Thread William G. Scott
— enzymology. Hopefully this will be something to get a start with. Bill William G. Scott Director, Program in Biochemistry and Molecular Biology Professor, Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz

Re: [ccp4bb] Basic Anomalous Scattering Theory

2015-03-11 Thread William G. Scott
On Mar 11, 2015, at 11:13 AM, Keller, Jacob kell...@janelia.hhmi.org wrote: Somebody sent me a pdf with such a mind-picture which describes the origin of the anomalous effect as arising from broken centrosymmetry of the anomalous atoms themselves: (p. 8) Under normal conditions,

Re: [ccp4bb] different Kd and Km value

2015-02-26 Thread William G. Scott
On Feb 26, 2015, at 4:51 PM, Srivastava, Dhiraj dhiraj-srivast...@uiowa.edu wrote: Hi I have a protein with two substrate. when I am doing the binding studies with the two substrate separately, I am finding one of the substrate to have similar kd and Km. however the km and kd values

Re: [ccp4bb] How to rename nucleic acid residues in PDB files

2014-10-07 Thread William G. Scott
CCP4 has a number of such utilities, such as pdbset. http://www.ccp4.ac.uk/html/pdbset.html You can find others by looking here: http://www.ccp4.ac.uk/html/FUNCTION.html HTH, William G. Scott http://scottlab.ucsc.edu/~wgscott On Oct 7, 2014, at 11:01 AM, Sasha Pausch sashapau

Re: [ccp4bb] How to rename nucleic acid residues in PDB files

2014-10-06 Thread William G. Scott
On Oct 6, 2014, at 12:04 PM, Sasha Pausch sashapau...@gmail.com wrote: Hello All, I would like to know how to change the nomenclature of bases (for example from Ad to DA for adenosine triphosphate) in PDB file. perl -pi -e ‘s|Ad|DA|g’ your.pdb

Re: [ccp4bb] paper

2014-09-03 Thread William G. Scott
On Sep 2, 2014, at 9:10 PM, Avisek Mondal avisekmonda...@gmail.com wrote: please can you send me this paper... i can not subscribe it from my lab... Acta Cryst. (2014). F70, 1296-1302[ doi:10.1107/S2053230X14014381 ] No problem: http://tinyurl.com/n3gurpe

Re: [ccp4bb] negative density around disulfide bond

2014-06-02 Thread William G. Scott
On Jun 1, 2014, at 10:08 PM, Eze Chivi ezech...@outlook.com.ar wrote: Hello, when I refine my structure, I see negative density around the disulfide bond. I have 7 copies per ASU, and I can see this density in many of them. In some cases, I see positive density also (negative in the center

Re: [ccp4bb] crystallographic confusion

2014-04-18 Thread William G. Scott
in that case would probably be significant. The map image quality, after all, is what we are after, not beautiful Table 1 statistics. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz

Re: [ccp4bb] install coot in mac through fink

2014-04-02 Thread William G. Scott
corrupted. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA University of California at Santa Cruz Santa Cruz, California 95064 USA http://scottlab.ucsc.edu/scottlab/ On Apr 2, 2014, at 8:58 AM, Yamei Yu ymyux...@gmail.com

Re: [ccp4bb] OSX 10.9.2

2014-03-28 Thread William G. Scott
On Mar 28, 2014, at 10:29 AM, Cygler, Miroslaw miroslaw.cyg...@usask.ca wrote: Hi, Does the ccp4 suite work with the latest OSX 10.9.2 operating system? Are there any known problems? Mirek As far as I can tell, it works fine. One problem I have heard (on the ccp4bb) with 10.9.X

Re: [ccp4bb] largest protein crystal ever grown?

2013-10-24 Thread William G. Scott
I remember seeing an approx (5mm)^3 haemoglobin crystal in the MRC LMB crystal growing room, and the nucleosome crystals there were almost as big in their longest dimension. Bill On Oct 24, 2013, at 8:33 AM, Tobias Beck tobiasb...@gmail.com wrote: Dear all, I was just wondering if anyone

Re: [ccp4bb] Only refine Bs in Refmac?

2013-09-05 Thread William G. Scott
On Sep 4, 2013, at 2:57 PM, Garib N Murshudov ga...@mrc-lmb.cam.ac.uk wrote: You may need to use the latest available version (5.8) from our LMB site Hi Garib: Would it be possible to add a link for the source code, so this could also be used with Coot? Thanks. Bill

Re: [ccp4bb] CCP4 package installation problem in Mac OS

2013-08-03 Thread William G Scott
Scroll up to see where it started failing. On Aug 3, 2013, at 11:22 AM, anil kumar anilkumar...@yahoo.co.in wrote: Dear members, I am attempting to install ccp4 package in my mac machine. The download of the files was directed in a temp folder and done via the package manager

Re: [ccp4bb] Harmful effect of X-ray

2013-07-12 Thread William G. Scott
On Jul 12, 2013, at 12:57 PM, Mark van der Woerd mjvdwo...@netscape.net wrote: I just re-wrote our safety plan because we have to renew our radiation license for our new in-house instrument. On this plan, they ask you to write a worst-case scenario. For an in-house sealed tube instrument,

Re: [ccp4bb] RNA for crystallization

2013-05-20 Thread William G. Scott
resolution you might need. Good luck. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California at Santa Cruz Santa Cruz, California 95064 USA

Re: [ccp4bb] delete subject

2013-03-28 Thread William G. Scott
That last paragraph is great: Adam is the author of the book Surviving Your Stupid, Stupid Decision to Go to Grad School (Broadway Books, 2010) -- Bill On Mar 28, 2013, at 9:09 AM, Ian Tickle ianj...@gmail.com wrote: By coincidence this just landed in my Inbox:

Re: [ccp4bb] delete subject

2013-03-27 Thread William G. Scott
to them not to have to rely only upon my limited abilities and increasingly obsolete knowledge. We should all be able to learn from one anther without fear of reproach. All the best, Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular

Re: [ccp4bb] RNA 3D structure alignment

2013-03-14 Thread William G. Scott
I find that least-squares fitting of RNA in coot is fairly painless, robust and straightforward. It will move all of the contents of one pdb file, not just the RNA residues you select to align. On Mar 14, 2013, at 1:53 PM, Chen Zhao chenzhaoh...@gmail.com wrote: Dear all, I am now

Re: [ccp4bb] Mac OS 10.8 Mountain Lion and CCP4?

2013-02-22 Thread William G. Scott
, annoyances and 'features' that have been corrected in 10.8, so I either run 10.8.X or 10.6.8 on my computers in the lab.) Good luck. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University

Re: [ccp4bb] fink problem

2013-02-19 Thread William G. Scott
It sounds like you have updated the OS system since last updating fink. Easiest thing is to blow it away and start over. I made some tarballs to remove the pain: http://scottlab.ucsc.edu/~wgscott/xtal/wiki/index.php/Installing_Fink_on_10.6_and_10.7#Installing_Fink_on_10.8 Or you can just

Re: [ccp4bb] how to update phenix

2013-02-10 Thread William G. Scott
On Feb 10, 2013, at 8:23 AM, LISA science...@gmail.com wrote: Hi all, My mac has the old version of phenix. How can i update to the new verison? Should I delete the old version and download the new version to install as the fist time ? Thanks lisa You can delete it and download a new

Re: [ccp4bb] off topic:how to prevent DNA tetraplexe forming?

2012-12-21 Thread William G. Scott
structure? any suggestion is appreciation. dengzq Unless it has some other, more stable structure to compete it out, you will have this problem persist. Even GTP in solution will do this. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center

Re: [ccp4bb] Reading CCP4 maps into PyMol

2012-12-07 Thread William G. Scott
Give it the suffix .ccp4 On Dec 7, 2012, at 10:52 AM, Harman, Christine christine.har...@fda.hhs.gov wrote: Hi, Can anyone tell me how to open a CCP4 map in Pymol. Thanks, Christine

[ccp4bb] Mg++ interactions

2012-11-27 Thread William G. Scott
Hi folks: Are Mg++ ions ever observed to chelate primary amines? Are there any examples in crystal structures? Thanks. -- Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University

Re: [ccp4bb] hkl2000 install

2012-11-18 Thread William G. Scott
Make your life easier and use CCP4's imosflm (this is the CCP4 bb after all) On Nov 18, 2012, at 5:48 PM, 王瑞 wangrui...@gmail.com wrote: OK,thank you all of you. I have installed one copy of HKL2000 on our desktop computer. But for my notebook's low 1366*768 resolution, the HKL2000 can't

[ccp4bb] OT: Has anyone experienced problems with Apple laptop battery expansion?

2012-11-17 Thread William G. Scott
Hi folks:I'm trying to get a sense for how frequently this sort of thing occurs:That was a macbook air that served me well for four years, but then self-destructed. (I took it to the Apple store. They generously offered to repair it for $800 or to sell me a new one, and suggested this was normal

Re: [ccp4bb] Glass Capillaries

2012-11-12 Thread William G. Scott
On Nov 12, 2012, at 8:13 AM, Michael Roberts mrobert...@talktalk.net wrote: Dear All, I would be interested to learn of other crystallographers' experience in their use of glass capillaries for protein crystal growth and X-ray diffraction clarity. There are many types of glass available

Re: [ccp4bb] CCP4-6.3.0 installtion

2012-10-19 Thread William G. Scott
On Oct 18, 2012, at 3:39 PM, Kip Guja k...@pharm.stonybrook.edu wrote: If the output says: /bin/bash then do source /Applications/ccp4-6.3.0/bin/ccp4.setup-sh ccp4i If the output says: /bin/tcsh or /bin/csh then do source /Applications/ccp4-6.3.0/bin/ccp4.setup-csh ccp4i You need

Re: [ccp4bb] CCP4 update 6.3.0 006

2012-10-09 Thread William G. Scott
Dear Ronan et al: I apologize if I have missed it, but is there a simple way to obtain the corresponding changes in the source code for those of us who compile ccp4 ourselves? I looked on the web site and the ftp site but can't seem to find it. Many thanks in advance. Bill On Oct 8, 2012,

Re: [ccp4bb] Off-topic: Best Scripting Language

2012-09-13 Thread William G. Scott
I'd just use a decent shell scripting language (like zsh) in conjunction with a unix tool like awk. But the gnuplot option sounds ideal. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories

Re: [ccp4bb] CCP4 Update

2012-09-11 Thread William G. Scott
On Sep 6, 2012, at 9:00 AM, eugene.krissi...@stfc.ac.uk wrote: If this does not work for you for any reason, please (re-)read update manual for details. If that does not help as well, please write to us. Dear Eugene: Will there be a way to get the corresponding changes to the source-code?

Re: [ccp4bb] Various OSes and Crystallography

2012-08-10 Thread William G. Scott
I completely agree with Harry's observation about the glare screen feature. I find it is quite literally an almost instant headache. There is an option with the macbook pro to pay a ransom to get a usable screen, so my wife did. On my macbook air, I found putting a dull dark grey background

Re: [ccp4bb] Problem with Coot on Mountain Lion

2012-08-08 Thread William G. Scott
I'm unable to reproduce the error. Can you try it in a temporary new account that doesn't have anything modified, and see if it works? William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University

Re: [ccp4bb] Question on stereo monitor: LG D2342P-PN

2012-07-24 Thread William G. Scott
it will work fine. If you can get it from Best Buy for under $300 and return it within 30 days for a full refund, it might be worth it. Either way, let us know. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer

Re: [ccp4bb] Nucleophilic attack by the side-chain carboxyl group of Asp?

2012-07-22 Thread William G. Scott
, and Hg++ prefers sulphur to oxygen. William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California at Santa Cruz Santa Cruz, California 95064 USA

Re: [ccp4bb] [COOT] CCP4 6.3.0 released

2012-07-17 Thread William G. Scott
On Jul 17, 2012, at 6:25 AM, Felix Frolow wrote: I will wait for fink version if it will be one… :-\ Does anyone use or want this anymore? -- Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories

Re: [ccp4bb] Coot installing problem

2012-06-14 Thread William G. Scott
If RedHat allows you to install a more current version of glibc, then do that. If not, switch to something like Ubuntu. William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California

Re: [ccp4bb] Drawing reaction mechanism

2012-05-31 Thread William G. Scott
xdrawchem is free and will do this. On May 31, 2012, at 8:01 PM, Appu kumar wrote: Dear ccp4 user, Sorry for offset question, Anyone please tell me the name of programme which can be used to draw enzyme reaction mechanism ( like Sn1 and Sn2). Your kind help

Re: [ccp4bb] Sad News

2012-02-28 Thread William G. Scott
I thought it was some sort of allegory for tenure-track faculty positions. -- Bill On Feb 28, 2012, at 7:16 AM, Gerard Bricogne wrote: Dear Smita, For me, your story mostly illustrates the grave dangers of wanting to own a BMW while still in high school ... ;-) . With best

Re: [ccp4bb] DNA length for crystallization

2012-02-15 Thread William G. Scott
This paper is a favorite:http://www.ncbi.nlm.nih.gov/pubmed/2160019 J Mol Biol. 1990 May 5;213(1):159-66. Crystallization of Escherichia coli catabolite gene activator protein with its DNA binding site. The use of modular DNA. On Feb 15, 2012, at 12:06 AM, LISA wrote: Hi all, I have

Re: [ccp4bb] All-D World

2012-02-15 Thread William G. Scott
for a Ph.D. thesis project (especially when combined with an M.D.), and you, unlike Him, have access to a Sigma catalogue. All the best, Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University

Re: [ccp4bb] 10 mM Na Acetate buffer preparation

2012-02-03 Thread William G. Scott
http://en.wikipedia.org/wiki/Henderson–Hasselbalch_equation or any intro chemistry text William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California at Santa Cruz Santa Cruz, California

Re: [ccp4bb] Coot on an SGI

2012-01-26 Thread William G. Scott
monitor attached to a $600 mac mini. I'm sorry this doesn't answer your question, but I think an ancient version of coot on an ancient computer will just be a world of hurt. -- Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228

Re: [ccp4bb] image compression

2011-11-08 Thread William G. Scott
that would be the best way to handle it from a central repository, allowing the end-user to decide on the fly. The lossless files could somehow be tagged as such, to avoid confusion. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular

Re: [ccp4bb] not so good news (Steve Jobs RIP)

2011-10-05 Thread William G. Scott
On Oct 5, 2011, at 5:52 PM, Bosch, Juergen wrote: http://www.apple.com/stevejobs/ May innovation continue to lead the future. Jürgen I've been quite saddened about this all evening. Even though we knew it was coming, it is still incredibly sad, especially at his age (only 56). Although

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-28 Thread William G. Scott
On Sep 28, 2011, at 5:26 PM, Jacqueline Vitali wrote: Dear colleagues, I need some advice for a new computer. (1) I have the option of an HP Z210 8 GB with a low end Quadro Nvidia 400 512 MB. --How does Coot run with this card? OK --I am happy with any Linux. However, the

Re: [ccp4bb] Desmond 3.0 Tutorial, Oct 5 in Boston, MA

2011-09-26 Thread William G. Scott
On Sep 22, 2011, at 9:29 AM, Ben Eisenbraun wrote: Desmond 3.0 Tutorial 2.2 was quite impressive. (sorry.)

[ccp4bb] Rigaku high voltage tank

2011-09-26 Thread William G. Scott
) source of frustration. Thanks in advance. Bill William G. Scott Professor Department of Chemistry and Biochemistry and The Center for the Molecular Biology of RNA 228 Sinsheimer Laboratories University of California at Santa Cruz Santa Cruz, California 95064 USA

Re: [ccp4bb] Mac OSX 10.7 Lion

2011-09-16 Thread William G. Scott
and joy, Bill On Sep 16, 2011, at 6:33 AM, William G. Scott wrote: Dear Phil (and everyone): 1. I've now got automated build systems for coot for 10.7.1 and 10.6.8. I just haven't had a chance to get the 10.6.8 one on line. I'll try to do this today. (Also, the last few haven't build due

Re: [ccp4bb] more Computer encryption matters

2011-08-18 Thread William G. Scott
OS X 10.7 enables you to do whole-drive encryption. Here is a description from Arse Technica: http://arstechnica.com/apple/reviews/2011/07/mac-os-x-10-7.ars/13 I ain't never tried it myself. 10.7 seems to run slow enough as it is. -- Bill On Aug 18, 2011, at 5:34 AM, Andreas Förster wrote:

Re: [ccp4bb] OSX Lion

2011-07-28 Thread William G. Scott
On Jul 27, 2011, at 6:45 AM, Bosch, Juergen wrote: But Bill has updated his webpage http://sage.ucsc.edu/~wgscott/xtal/wiki/index.php/Lion_upgrade_notes

Re: [ccp4bb] fink unofficial fix for OSX 10.7 (Lion)

2011-07-25 Thread William G. Scott
On Jul 22, 2011, at 4:24 AM, Xiaoguang Xue wrote: I noticed that the Fink repository will not run on the Lion system All the debian utilities work (as does the crystallography software), so it is just the fink perl wrapper script itself that doesn't work. Here is a cheap and easy, but

Re: [ccp4bb] Coot Bad magic number errors

2011-03-10 Thread William G. Scott
Sorry about this. Issue the command sudo perl -pi -e 's|/System/Library/Frameworks/Python.framework/Versions/2.6/lib/python2.6\:/System/Library/Frameworks/Python.framework/Versions/2.5/lib/python2.5\:||g' /Library/Coot/bin/coot and that will fix it. I'll make a new one. Bill On Mar 10,

Re: [ccp4bb] Detaching crystals from glass cover slides

2011-02-08 Thread William G. Scott
Hi Wataru: I hope all is well. For the ones you already have grown, try very gently prying them off with a wedge-shaped needle. If you can grow more, try using a very thin smooth layer of vacuum grease, and apply the drop to that. I managed to get RNA crystals to grow that way that

Re: [ccp4bb] Mg2+ or water

2010-12-21 Thread William G. Scott
On Dec 20, 2010, at 1:16 PM, jlliu liu wrote: it is also within hydrogen bonding distance to the main chain N of another protein residue. This also strongly suggests it is not Mg2+, which prefers hard ligands such as charged oxygen, rather than softer ligands like uncharged backbone

Re: [ccp4bb] CCP4 hey

2010-12-04 Thread William G. Scott
On Dec 3, 2010, at 3:11 AM, U US wrote: Hello CCP4, long time no see! I wanted to show you this article. I've made over $2k in the past month and I barely work 4 hours a day. Grad school was the best 13 years of my life, too.

Re: [ccp4bb] vector and scalars

2010-10-15 Thread William G. Scott
As usual, the Omniscient Wikipedia does a pretty good job of giving the standard mathematical definition of a vector: http://en.wikipedia.org/wiki/Vector_space#Definition If the thing fulfills the axioms, it's a vector. Complex numbers do, as well as scalars. It is a bit more

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread William G. Scott
On Oct 14, 2010, at 7:40 AM, Ed Pozharski wrote: On Thu, 2010-10-14 at 08:41 +0200, Tim Gruene wrote: This sounds as though you are saying that a single photon interacts with several electrons to give rise to a reflection. Not only with several - it shouldn't be much of an exaggeration to

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread William G. Scott
On Oct 14, 2010, at 2:31 PM, Tim Gruene wrote: I would like to understand how the notion of a photon being scattered from all electrons in the crystal lattice explains the observation that radiation damage is localised to the size of the beam so that we can move the crystal along and shoot

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread William G. Scott
On Oct 14, 2010, at 2:28 PM, Jacob Keller wrote: I have always found this angle independence difficult. Why, if the anomalous scattering is truly angle-independent, don't we just put the detector at 90 or 180deg and solve the HA substructure by Patterson or direct methods using the pure

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread William G. Scott
On Oct 13, 2010, at 4:21 PM, Jacob Keller wrote: While we are on embarrassingly simple questions, I have wondered for a long time what is the reference phase for reflections? I.e. a given phase of say 45deg is 45deg relative to what? Is it the centrosymmetric phases? Or a theoretical wave

Re: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread William G. Scott
On Oct 13, 2010, at 3:09 PM, Tim Gruene wrote: Dear Bill, The discussion is becoming complicated because of the mixing of notations. There is a theory or model which describes the atomic scattering factor as f = f0 + f' +if from which the structure factor is calculated. That right angle

Re: [ccp4bb] OSX 10.6, Fink CCP4 install problem

2010-08-20 Thread William G. Scott
Hi David: I think you need to start with the pure 64-bit fink from cvs in order to get this to work. All the errors are a consequence of using the 32-bit version. You can't mix them. I have no idea why they still don't have a binary installer, but they don't. Email me directly if you need

Re: [ccp4bb] imosflm conflict with mosflm (OS X/fink 32-bit)

2010-07-07 Thread William G. Scott
or the system wish, gives a nicely working imosflm. And thanks for the fink packages... Engin On 7/6/10 6:36 AM, William G. Scott wrote: Remove both. On OS X, 10.6, imosflm uses the tcl/tk supplied with OS X, and the latest mosflm is in ccp4, so there is no need for any of that. Just use what

Re: [ccp4bb] imosflm conflict with mosflm (OS X/fink 32-bit)

2010-07-06 Thread William G. Scott
Remove both. On OS X, 10.6, imosflm uses the tcl/tk supplied with OS X, and the latest mosflm is in ccp4, so there is no need for any of that. Just use what is in ccp4. Sorry for this. On Jul 5, 2010, at 4:34 PM, Engin Özkan wrote: Hi everybody, I was doing a regular fink update (OS X

Re: [ccp4bb] imosflm conflict with mosflm (OS X/fink 32-bit)

2010-07-06 Thread William G. Scott
Dear Harry et al: I'm sorry, I've been immersed in grant renewal/resubmission hell. I obviously screwed something up in a rush. Briefly, if you have 10.6.X, ccp4 and OS X have everything you need for a nice, fully-functioning OS X aqua imosflm gui. Bill PS: The 64-bit ccp4 and mosflm work

Re: [ccp4bb] Cryo tongs/manipulator

2010-06-18 Thread William G. Scott
When searching, avoid the almost overwhelming temptation to spell it as vile manipulator or you will just wind up with a listing of university administrators. Bandaranayake, Rajintha wrote: Hello all, Does anyone know where one could purchase cryo-vial tongs/manipulatos with the plastic

[ccp4bb] Off-topic: Univ California boycott of Nature publishing group

2010-06-08 Thread William G. Scott
Hi folks: Sorry about the off-topic nature (so to speak) of this post, especially given that it is not yet Friday, but I am interested what our community thinks of this: http://library.ucsc.edu/sites/default/files/Nature_Faculty_Letter.pdf Something similar happened with UC and Cell Press a

Re: [ccp4bb] Should I be worried about negative electron density?

2010-05-18 Thread William G. Scott
On May 18, 2010, at 4:13 PM, Jay Pan wrote: Hello Everyone, I have a reasonably well fitted electron density map through molecular replacement. However, there is always some red region left no matter how hard I tried when the mtz file is loaded into Coot. Is this because my model is

Re: [ccp4bb] Please remove me from this list

2010-04-26 Thread William G. Scott
Although not as dramatic, there is a simple, private, method one can use to unsubscribe, and it possesses the additional merit of actually doing what you want: http://www.ccp4.ac.uk/ccp4bb.php Colapietro, Anne-Marie wrote: Please remove me from this list. Thank you, Anne-Marie

Re: [ccp4bb] Rejected posting to CCP4BB@JISCMAIL.AC.UK

2010-04-14 Thread William G. Scott
Yo Hari: The symbolic link won't solve the problem. I managed to scrape together a blt for tcltk 8.5 on OSX, so it is possible. Most of the hacks in turn came from a different Linux distro (gentoo) so it should be possible on ubuntu. Here by the way is the patch:

Re: [ccp4bb] low resolution phasing protocols

2010-03-02 Thread William G. Scott
This was done in total despair: http://sage.ucsc.edu/scottlab/reprints/2008_Scott_ActaCrystD.pdf Francis E Reyes wrote: Hi all I'm in search of literature *detailing* low resolution [4-5A] phasing protocols. Heck I'll take detailed thesis chapters (since they tend to be more detailed than

Re: [ccp4bb] linux question

2010-02-28 Thread William G. Scott
On Feb 28, 2010, at 5:11 PM, Damon Colbert wrote: I have a persistent Kubuntu 8.10 .. it took a week to work out some problems. The main one being that with limited space on the thumb drive, one cannot do a complete update of Kubuntu. Therefore many libraries are missing and dependancy

Re: [ccp4bb] linux question

2010-02-28 Thread William G. Scott
On Feb 27, 2010, at 7:10 PM, David Roberts wrote: I have a quick question about linux for all. Is there anybody running a windows pc with linux on a bootable cd or bootable drive/flash drive/??? that works for crystallography apps? I have a colleague who does molecular dynamics

Re: [ccp4bb] slow graphic in mac 10.6

2010-02-12 Thread William G. Scott
Dear Rui: Did you by any chance install an old ppc version of X11 onto an intel machine? If so, it might be running via Rosetta, which is an emulator provided for transition, but could account for lousy performance. OS X 10.6 comes with X11 installed by default, so you might have clobbered

Re: [ccp4bb] Displaying electron density in PYMOL

2010-02-10 Thread William G. Scott
You have to make sure the asymmetric unit for the maps is the same as for your molecule (which it probably isn't). The easiest way is to extend the map so it covers all the atoms with a few angstrom border. Coot calculates the map on the fly from the mtz file (I am guessing this is the

Re: [ccp4bb] Alternatives to ChemDraw 3D?

2010-02-09 Thread William G. Scott
On Feb 7, 2010, at 11:13 PM, Wataru Kagawa wrote: Hi all, I would like to create a pdb file for a chemical compound (FW ~600) that was created in our chemistry department. ChemDraw 3D appears capable of doing this, but I would like to know if there are free alternatives that work great

Re: [ccp4bb] problem of imosflm in ccp4

2010-02-08 Thread William G. Scott
The easiest thing to do is: export MOSFLM_WISH=/usr/bin/wish8.4 or fink install imosflm-aqua will make sure everything is set up ok for 10.6, where the supplied aqua TclTK plays well with imosflm. Yamei Yu wrote: Hi all, I use fink to install ccp4-6.1.2 on my Mac OS X 10.6. All

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