Re: [ccp4bb] Mac OSX 10.7 Lion

2011-09-09 Thread William Scott
Hi Phil: I've found few, if any advantages. I fear for the future. I've had problems getting coot to run stereo due to the X11 implementation in 10.7. Apart from that, no major problems with crystallographic software. Lion greedily uses memory, and any computer I have with less than 4 gig of

Re: [ccp4bb] Mac OSX 10.7 Lion

2011-09-09 Thread William Scott
On Sep 9, 2011, at 11:09 AM, William Scott wrote: > (nothing us usual in of itself) I forgot to mention how delightful the spelling auto-"correction" feature can be. (It should have read "nothing unusual in and of itself"). That, at least, can be turned off.

Re: [ccp4bb] Rigaku high voltage tank

2011-09-28 Thread William Scott
On Sep 28, 2011, at 7:15 AM, Artem Evdokimov wrote: > Are you indeed referring to the oil-filled high voltage transformer core in > the older model generators? Yes. > (Newer ones tend to use solid state voltage multipliers). That sounds much more sane. > I recall that there were issues with th

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread William Scott
> opinion on the virtues of different OS environments for two days It might be of interest to look back on the original poster's question, because all she asked were a few questions about a specific computer (HP Z210 8 GB with a low end Quadro Nvidia 400 512 MB) running "any Linux", and a sp

[ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread William Scott
Hi Citizens: Try not to laugh. I have an embarrassingly simple MAD phasing question: Why is it that F" in this picture isn't required to be vertical (purely imaginary)? http://www.doe-mbi.ucla.edu/~sawaya/tutorials/Phasing/phase.gif (Similarly in the Harker diagram of the intersection of phas

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

2010-10-13 Thread William Scott
Thanks for the overwhelming response. I think I probably didn't phrase the question quite right, but I pieced together an answer to the question I wanted to ask, which hopefully is right. On Oct 13, 2010, at 1:14 PM, SHEPARD William wrote: > It is very simple, the structure factor for the ano

Re: [ccp4bb] Problem installing CCP4 on MacOSX behind firewall?

2010-10-14 Thread William Scott
Two ideas: 1. Create a file in your home directory called ~/.curlrc and in it put the following line: -P - ftp 2. Use wget first, install wget with fink Then put the line DownloadMethod: wget into the file /sw/etc/fink.conf (or /sw64/etc/fink.conf ). I use wget. It seems to be mor

Re: [ccp4bb] Could someone can help me to explain why EDTA-2Na can formate salt crystals

2011-02-22 Thread William Scott
What other cations are present? Any divalent cations like Mg++ or Ca++? The Ksp of magnesium phosphate is about 10^-24, so even if you have a very small amount present, say as a contaminant with citrate or EDTA, it will crystallize. On Feb 21, 2011, at 1:22 PM, Yibin Lin wrote: > Dear all,

Re: [ccp4bb] CCP4 for iphones

2011-02-25 Thread William Scott
Until tcl/tk gets ported, this might tide you over: http://www.readpixel.com/remotetap/index.html It is a VNC display optimized for iPod/iPhone/iPad use. -- Bill - On Feb 25, 2011, at 11:54 AM, Jacob Keller wrote: > Hello All, > > is there a ccp4 app for iphones yet

Re: [ccp4bb] off-topic: Synchrotron look alike

2011-06-09 Thread William Scott
Yeah, I know what you mean. That Zalman 3D LCD monitor put me back almost $300, and the mac mini I hooked it to, nearly another $600. My SGIs only cost $12K each in 1998. On Jun 9, 2011, at 9:43 AM, Mayer, Mark (NIH/NICHD) [E] wrote: > The sad thing is, although Macs are great crystallograph

Re: [ccp4bb] BLT wish

2011-08-17 Thread William Scott
Yeah, it was a totally delightful interaction. So much for the Ubuntu spread the love of humanity theme. They have successfully migrated from figure 3 to figure 2: http://bandcamp.tv/linux-demotivators/ As for BLT, my sense (being the unfortunate maintainer for it on fink) is that it is dead

Re: [ccp4bb] BLT wish

2011-08-17 Thread William Scott
On Aug 17, 2011, at 3:25 PM, Harry wrote: > Hi Bill > > I don't think this includes BLT, does it? No. That was what I was trying to say (apparently not very well, sorry!): > > On 17 Aug 2011, at 22:33, William Scott wrote: > >> if CCP4 could free itself of

[ccp4bb] Assistant Professor faculty position: Santa Cruz, CA

2010-07-31 Thread William Scott
Dear Colleagues: If you know of anyone who might be interested in an assistant professor position, would you please be kind enough to bring the following advertisement to their attention? http://www.nature.com/naturejobs/science/jobs/154054-Assistant-Professor Many thanks. Bill Scott

Re: [ccp4bb] Zalman

2010-10-01 Thread William Scott
Hi Allen: I have a smaller Zalman monitor, but I defined buttons to set the screen size (and toggle stereo) like this: coot_toolbar_button("FullScreen", "set_graphics_window_size(1680,999)", "gtk-network") Making the vertical dimension an odd number seems to be required to ensure that stereo

Re: [ccp4bb] Good NMR Board

2007-02-08 Thread William Scott
Put it in 1 ml syringe, seal the end with your finger (use a piece of parafilm in between if you need it) and then draw out the plunger to create negative pressure, and your bubbles will go away. Then let it gravity-drain or very slowly push the contents into an eppindorf tube. or Speed-vac it

[ccp4bb] off-topic Apple computer question

2007-02-08 Thread William Scott
Hi folks: Sorry this is a wee bit off topic, but since I am more likely to get a straight answer from people here, I'm going to ask.. I have 2 identical laptops. We bought both for the lab about 2 years ago. They are G4 ppc. I bought an extra half gig of memory for each at the time of

Re: [ccp4bb] off-topic Apple computer question

2007-02-08 Thread William Scott
d bad practise from the client service. Is this > directly Apple support or some Apple dealer? > > Serge. > > > Le 9 févr. 07 à 00:04, William Scott a écrit : > >> Hi folks: >> >> Sorry this is a wee bit off topic, but since I am more likely to >> get

Re: [ccp4bb] off-topic Apple computer question

2007-02-09 Thread William Scott
My $0.02 (speaking as someone who has not been happy lately with Apple tech support and customer care). This strikes me as a completely unacceptable response. Unless I'm missing something, if the machine is no longer under warranty then you are simply asking for a fee-for-service repair, That'

Re: [ccp4bb] off-topic Apple computer question

2007-02-09 Thread William Scott
We also currently have a laptop at Apple for repair. The repair center charges a flat rate of $329, no matter what the repair entails. We have a similar deal here, but my understanding is that if the actual cost of parts exceeds $329, you get charged the difference. Since it was a hard drive,

Re: [ccp4bb] off-topic Apple computer question

2007-02-09 Thread William Scott
That explains my one counterexample -- the LCD panel needing replacement. Anyway, they just made $658 on two hard drives, so they should be more gleeful. That, and they just made $350 on a memory upgrade that I would have had for free had I bought a Macbook 4 days later. But I got them back:

Re: [ccp4bb] RNA structure program

2007-02-10 Thread William Scott
Hi Ibrahim! I also found another package NAMOT (from Bill's website, thanks Bill); I managed to install the package on MacOs PPC using fink. However, I have a problem to run the program: issuing "namot" on the command line starts the program for a second (flashing the Gui of Namot) and re

Re: [ccp4bb] RNA structure program

2007-02-10 Thread William Scott
Oh, I should add that I wrote a shell script to try to work around the NAMOT modelling bug. It relies on having cns in your $PATH: http://xanana.ucsc.edu/Library/init/zsh/local-functions/xtal/fix_namot Please forgive the profanity in the comments. Bill On Sat, 10 Feb 2007, Ibrahim M. Moust

Re: [ccp4bb] electron density maps in Coot vs O / Pymol

2007-02-14 Thread William Scott
I use this to get the same maps: http://xanana.ucsc.edu/Library/init/zsh/local-functions/xtal/mapcover http://xanana.ucsc.edu/Library/init/zsh/local-functions/xtal/mapcoverdiff I used zsh but I think it should work with current versions of bash. mac minista wrote: > Dear all, > > I have notice

Re: [ccp4bb] journals with on-hold policy

2007-02-16 Thread William Scott
> I would like to find out which journals (that publish structural work) are > OK with placing structures on hold for the full year permitted by the PDB. American Rifleman, Cosmopolitan, and Dog World

Re: [ccp4bb] In CCP4, How to perform anneal?

2007-02-20 Thread William Scott
You should try the cci_apps from phenix (specifically phenix.refine) instead of CNS. http://www.phenix-online.org/download/cci_apps/ You can use mtz files from ccp4 and you don't have to goof around with your pdb file. It is also much easier to run. Jiamu Du wrote: > Thank you all. > It seems t

Re: [ccp4bb] how many stuck datasets are actually twinned?

2007-02-21 Thread William Scott
Dear Eleanor et al: mmtbx.xtriage, which is part of the full-blown ccp4 install, and phenix.xtriage, which I think is basically the same thing, are also options, and run a variety of twinning and other sanity checks. mmtbx.xtriage --help tells how to run it, fairly painlessly. All the best, B

Re: [ccp4bb] TLSView under Mac OS X

2007-02-22 Thread William Scott
Hi Richard: I just did this using fink's python and other dependencies, but I had to install pygtkglext-1.0.1 myself. Now I have to figure out how to test it to see if it works... If it does, I can make fink install scripts for these packages and put them into fink. Bill Richard Gillilan wro

Re: [ccp4bb] TLSView under Mac OS X

2007-02-22 Thread William Scott
Dear Jacob, Richard et al: Thanks. That seems to work. So, to summarize briefly, using fink on os x, I installed the following: fink install pygtk2-py25-dev pygtk2-gtk-py25-dev pygtk2-py25 opengl-py25 gtkglext1 (I changed the dependency in /sw/fink/dists/unstable/main/finkinfo/libs/opengl-py

Re: [ccp4bb] practical limits of MR?

2007-03-05 Thread William Scott
We just solved a 142 nucleotide asymmetric unit of a novel ribozyme structure using only A-form RNA helical fragments and phaser. I'm trying to find some time to write the paper but the basic idea is sketched out in the supplementary material to the paper that comes out March 16th in Science. I

Re: [ccp4bb] practical limits of MR?

2007-03-05 Thread William Scott
Feed it common substructures and see what happens... On Mon, 5 Mar 2007, Nat Echols wrote: > I'm not sure what "in desperation" means. You're trying to solve a > structure, so all options are open, right? They don't have to be elegant, > it just has to work. :) Yes, but

[ccp4bb] X-ray generator uninterruptible power supply

2007-03-22 Thread William Scott
Hi Citizens: Does anyone use an uninterruptible power supply for their X-ray generator? Here at UCDIY, the electricity supply is pretty sketchy, and it is hammering our X-ray generator every time someone forgets to feed the hamster or grease his wheel. If so, how much does such a thing c

Re: [ccp4bb] RAMPAGE server

2007-03-27 Thread William Scott
"Please note some of the on-line servers and database resources are temporally off-line. Service should resume in a few days" Jianghai Zhu wrote: > Dear all, > > Sorry for the non-CCP4 question. Does anybody know where the RAMPAGE > server is now? The links I have (http://mordred.bioc.cam.ac.uk

Re: [ccp4bb] Strange Density

2007-04-02 Thread William Scott
Hey, dude, thanks for writing! I could swear (so to speak) You sat next to me on an 11 hour airplane flight not too long ago and tried to strike up a similar conversation. I apologize for being too engrossed in the latest Dawkins book. However, we encountered a similar structural riddle in need o

[ccp4bb] predicting protease cleavage sites in proteins?

2007-04-06 Thread William Scott
Hi Citizens: What programs/web sites would you recommend for prediction of enzyme cleavage sites in a protein sequence? Many thanks. Bill Scott

[ccp4bb] Summary: [ccp4bb] predicting protease cleavage sites in proteins?

2007-04-06 Thread William Scott
Thanks, everyone! This was a very popular answer: http://us.expasy.org/tools/ peptidecutter/ also http://www.cbs.dtu.dk/services/NetCorona/ http://www.cbs.dtu.dk/services/NetPicoRNA/ and If you are interested in the physiological, known cleavage sites, you may also try one

Re: [ccp4bb] RNA 3D model

2007-04-06 Thread William Scott
This is a hard thing to do. Eric Westhof is one of the masters: http://www-ibmc.u-strasbg.fr/upr9002/westhof/ [EMAIL PROTECTED] wrote: > HI ccp4ers, I have to model the structure of a 400nt RNA and I was > wondering if there was free programs out there, similar to Modeller or > other 3D predic

Re: [ccp4bb] tcltkblt and python distributions

2007-04-18 Thread William Scott
You would probably be better off using the CentOS5-supplied python, tck, tk, blt, and so forth (and if they aren't supplied, then consider a linux distro that provides these things). Also, if you compile your own ccp4, you can include the latest patches and direct it to use whatever versions of th

Re: [ccp4bb] problem with HKL2000 license

2007-04-29 Thread William Scott
Oddly, I have never had this problem with CCP4's data processing program ipmosflm. I reinstalled the same version of linux once in an attempt to cure a disk arbitration problem and ran into the same issue. You have to get the vender to send you a new file. yang li wrote: > Hi,All, > Now I a

Re: [ccp4bb] Nucleotide duplexes by direct methods

2007-05-04 Thread William Scott
Probably. Many others can be solved by molecular replacement, even with a very crude starting model. Recently we solved a 142 nucleotide ribozyme dimer, a novel structure with no useful NCS symmetry, with just a native data set, A-form helical fragments generated in coot, and an irritable, cantan

Re: [ccp4bb] heavy metal labelled GTP derivatives

2007-05-07 Thread William Scott
Another option might be to bind Hg to a phosphorothioate GTP (I've never actually tried it). Stephen Cusack wrote: > Does anyone know of any heavy metal labelled GTP derivatives > and if so where to get them? > thanks > Stephen > > -- > > ***

Re: [ccp4bb] Program to evaluate RNA torsion angles?

2007-05-08 Thread William Scott
One option is to just use the tools available from the pdb (the nucleic acid database). http://ndbserver.rutgers.edu Another is Anna Marie Pyle's program Amigos. http://www.csb.yale.edu/people/pyle/software There are a lot of combinations consistent with A and B form helices, so this might be w

Re: [ccp4bb] CCP4 GUI

2007-05-10 Thread William Scott
Hi Martyn: I never use the GUI and it scares me, so I probably should just STFU, but that sort of thing has never kept me from pontificating. I often get emails from people asking how to do something with the GUI and they don't believe me, because I've developed a reputation as something of a Ma

[ccp4bb] mixed cleavage states of RNA: not exactly multiple conformations

2007-05-14 Thread William Scott
I have a partially cleaved RNA, so I would like to try refining with two different dinucleotide segments embedded in the model, one of which has a broken backbone and 2',3'-cyclic phosphate, and the other with a standard phosphodiester backbone. This should be analogous to having two confor

Re: [ccp4bb] How to run ccp4 in php script?

2007-05-21 Thread William Scott
Hi Yang Li: I don't know anything about php, but I think I recognize the problem. Typically, when you execute a unix command from a scripting language, it's like doing it in a subshell; the command executes and the subshell exits. So what you need to do is to figure out how to execute all of your

Re: [ccp4bb] refmac runs, but no output files

2007-05-22 Thread William Scott
It's guessing time, but it looks like you don't have write permission to the directory in which ccp4i/refmac is trying to direct the output file (or maybe the directory no longer exists, etc). Jhon Thomas wrote: > Hi all > I am using CCP4i, and running refmac for the > refinement

Re: [ccp4bb] [cnsbb] RE: [ccp4bb] CNS problem: anneal.inp segmentation fault

2007-05-23 Thread William Scott
Try using phenix, which is the successor to CNS. phenix.refine foo.mtz bar.pdb and Bob's your uncle. http://www.phenix-online.org/ jean wrote: > Thank you all for your suggestions. Unfortunately I am still stuck with > the > segmentation fault problem. > > > > The swap partition is mounted fin

Re: [ccp4bb] Quartz Composer (was [ccp4bb] Movie for Powerpoint in windows)

2007-05-25 Thread William Scott
That's cool. It runs in the browser, and you can stick it right into a Keynote Slide and it runs in that too. BTW there is something wrong with crick1953.qtz. It says webkit finds it to be unsafe. So how do morons like me learn to do this? Maneesh Yadav wrote: > While we are on the subject of

Re: [ccp4bb] crystal shipping at room temperature

2007-05-28 Thread William Scott
Hi Junhua: These are ccp4 bb questions, so don't apologize (or we all will start having to do so). All of my room-temperature shipping experiences are pre 9-11-2001, and involve carrying stuff with me on airplanes, which is now an impossibility (unless you possess a Saudi diplomatic pouch, but in

Re: [ccp4bb] fit-protein in coot

2007-05-29 Thread William Scott
Fink shouldn't touch anything else. If in doubt, sudo mv /sw /sw.keep and you have effectively hidden it. Did you use my ubuntu coot debian, or os x stand-alone? I may have made a mistake packaging these. I never tried the fit protein script (since none of my recent enzymes contained amino ac

Re: [ccp4bb] Is anomalous signal a different wavelength?

2007-05-31 Thread William Scott
Dear Fellow Compatriots: A few pre-coffee random observations from the field offices of Dr. Cranky: 1. No mention of "Resonant Scattering in the index of JJ Sakurai Adv. Quantum Mechanics (1967, 1987 revision), which I used in (blush) 1989, although the phenomenon is discussed, with many exercise

Re: [ccp4bb] Establishing connecitivity...

2007-06-11 Thread William Scott
I think you can do what you want using elbow.builder in phenix with a smiles string. You can use something like this to make the cofactor: http://www.molinspiration.com/cgi-bin/properties Then use elbow.builder to make the pdb and cif files, and do your refinements in phenix. It may be possibl

Re: [ccp4bb] parameter and topology files in CNS

2007-06-25 Thread William Scott
Try elbow.builder and phenix.refine in the phenix package. It will make your life much easier. Jae Hyun wrote: > Dear all, > > I have a decavanadate anion in my structure, and want to refine it. For > that, I got parameter and topology files from HIC-Up website, and used in > CNS. But, it gave t

Re: [ccp4bb] How to remove nucleic acid contamination for crystallizing zinc finger protein

2007-07-05 Thread William Scott
It can also ppt out your protein, if it is bound to the DNA. You could also DNase and RNase the bejesus out of it, and temporarily unfold the protein to aid in release of the nucleic acids. Then you need to get rid of these evil enzymes before you put back your nucleic acid of choice. Pavan wrote

Re: [ccp4bb] CHOOCH problem

2007-07-06 Thread William Scott
If you have phenix % cctbx.form_factor_query element=Br wavelength=13474.00 unit=ev Information from Sasaki table about Br (Z = 35) at 13474.0 ev fp: -9.48706 fdp: 1.36565 I don't know enough about chooch or gsl to answer your question about what is going wrong. Bill Truc Kim wrote: > Hello

Re: [ccp4bb] Kay Diederichs Email

2007-07-07 Thread William Scott
It just takes AT&T and the NSA a bit of time to de-encrypt it. Eventually you will wind up on the "Do not Fly" list. Douglas L. Theobald wrote: > S/MIME signed/encrypted messages started crashing my Mail app long > ago, after one of the first updates to 10.4. I probably sent in a > couple dozen

Re: [ccp4bb] Suggestion: Wiki -- was:Re: [ccp4bb] need help--Rfree is not decreasing

2007-07-21 Thread William Scott
I would happily contribute to this, and migrate anything relevant from my own stuff. I think this could be a very valuable resource. The PyMOL wiki is a good example of what could be done. The main requirement for success I think is having a few dedicated users who want to see it succeed. We shou

Re: [ccp4bb] struggling with molecular replacement

2007-07-26 Thread William Scott
It might be worth it to try phaser Wu, Mousheng wrote: > hi, everyone! > > I am struggling with my crystal structure in a very big unit cell. my > protein is about 16KDa. probably there are about 20 molecules in the > asymmetric unit. I tried to use molecular replacement to solve the > structure.

Re: [ccp4bb] Problem installing coot with FINK

2007-07-25 Thread William Scott
Hi Kendall: I have this installed: zsh-% fink list libpng3-shlibs Information about 7316 packages read in 2 seconds. i libpng3-shlibs 1:1.2.18-1 Shared libraries for libpng3 package so be sure it (the libpng3 package) is updated to that version. Bill Kendall Nettles wrote:

Re: [ccp4bb] CCP4 Wiki

2007-07-27 Thread William Scott
Most of us register on the CCP4 bb with our own names. If we say something stupid, it damages our reputation in front of our peers. A similar approach can be used for the Wiki. Control access, and limit it only to people who register with their own name and who are registered to the ccp4 bb. --

Re: [ccp4bb] Problem converting CNS cv file to mtz using f2mtz

2007-07-27 Thread William Scott
This is usually pretty easy with sftools. You need to feed in the cell and space group interactively, and then it should give you the option to write the output as mtz. Ryan Watkins wrote: > Hello Colleagues, > > I'm trying to convert a cns cv file to a CCP4 mtz file. I have only > Fobs and SigF

[ccp4bb] Job: RNA Center in Santa Cruz, CA, US

2007-08-03 Thread William Scott
Link to the advertisement: http://chemistry.ucsc.edu/~wgscott/temp/RNAad.pdf The Department of Molecular, Cell and Developmental Biology at the University of California, Santa Cruz invites applications for a tenure-track faculty position. We seek candidates whose research centers on fundam

Re: [ccp4bb] The importance of USING our validation tools

2007-08-16 Thread William Scott
No one knows definitively if this was fabricated. Well, at least one person does. But I agree, it is important to keep in mind that the proper venue for determining guilt or innocence in the case of fraud is the court system. Until fairly recently, the idea of presumed innocence and the

Re: [ccp4bb] The importance of USING our validation tools

2007-08-16 Thread William Scott
On Thu, 16 Aug 2007, Clemens Vonrhein wrote: Maybe we should contact Google to let them do it for us ;-) Better yet, simply download your images to a computer that uses AT&T as an internet service provider. All the information will be automatically copied and stored by the NSA

Re: [ccp4bb] The importance of USING our validation tools

2007-08-17 Thread William Scott
he analogy is flawed, and dangerously so. We are qualified to judge science, but that does not endow us with the ability to establish criminal intent, which is paramount in a fraud case. Bill Regards, Ed. William Scott wrote: No one knows definitively if this was fabricated. Wel

Re: [ccp4bb] water water everywhere

2007-08-20 Thread William Scott
I've often wondered whether it would be more fair to report R-factors with and without waters, since waters can be used to beautify statistics. I also think providing pdb coordinates and Fobs with experimental phases as supplementary information in a standard format to be supplied automatically to

Re: [ccp4bb] Water is about 60% everywhere

2007-08-21 Thread William Scott
> One can only assume that there is 2 schools of thought - > 1) water is part of the problem of model building > 2) water is the solution to residual reduction. I'm a bit of an atheist when it comes to all supernatural phenomenon, whether deities, water molecules floating 4.5 Å in outer space, too

Re: [ccp4bb] diffraction images images/jpeg2000

2007-08-21 Thread William Scott
ccp4 J. P. Abrahams pack_c.c compression offers. At the I used this when I was a postdoc but had forgotten about this. It doesn't build (?) as far as I can tell in the default ccp4 install. I found it, and a fortran program, in the ipdisp directory, tried "make" and got this rather crypt

[ccp4bb] ccp4 pack_images program?

2007-08-23 Thread William Scott
Sorry for the repost, but I think my question got lost in the earlier thread. I've found $CCP4/x-windows/ipdisp/src/pack_c.c, pack_f.f and so forth, but they apparently don't build by default, and when I try to, I get You need to make mosflm-bits in the library for the image-packing stuff

Re: [ccp4bb] ccp4 pack_images program?

2007-08-23 Thread William Scott
Thanks, Graeme. Is there any advantage to bzip2-ing the individual images rather than making one bzip2-ed tarball with tar cvfj? Bill On Thu, 23 Aug 2007 20:12:26 +0100 "Winter, G (Graeme)" <[EMAIL PROTECTED]> wrote: Hi Bill, > It seems it would be good to have available if w

Re: [ccp4bb] Questions about diffraction

2007-08-24 Thread William Scott
On Fri, 24 Aug 2007 14:40:13 -0600 Michel Fodje <[EMAIL PROTECTED]> wrote: The mathematics works but doesn't necessarily mean the current interpretation of the mathematics has any resemblance to what actually happens in reality. Sure, it does. Crystallography is traditionally

[ccp4bb] mail archives that are actually usable?

2007-08-26 Thread William Scott
Dear Compatriots: Is there any chance that ccp4 and coot might allow gmane.org to archive mail? The jiscmail archives are almost unusable, and ready access to previous postings helps everyone. http://news.gmane.org/ Here's an example: http://news.gmane.org/gmane.comp.shells.zsh.user T

Re: [ccp4bb] small molecule refinement GUI for Mac

2007-08-31 Thread William Scott
gfortran -o platon platon.f xdrvr.c -lX11 -L/usr/X11R6/lib does the trick. export NETEXE="open" lets you use your default web browser. That's one fugly interface. Miller, Mitchell D. wrote: > What about Ton Spek's Platon / System-S package? > http://www.cryst.chem.uu.nl/platon/pl00.html

Re: [ccp4bb] Best program to find whether a crystal is twinned ?

2007-08-31 Thread William Scott
Try phenix.xtriage Jobichen Chacko wrote: > Dear All, > Can you please inform me the programs available to find whether a crystal > is twinned and also the data reduction programs for twinned crystals. > Thanks in advance. > Jobi > > > > From: CCP4 bulletin board

Re: [ccp4bb] few organophophates coordiantes

2007-09-05 Thread William Scott
Hi Sam: You can define a SMILES string, put that in coot, and it will create coordinates. Similarly, within phenix, you can do this with elbow.builder and then optimize is either with built-in forcefields or with an external QM program. It will give you a reasonable (usually) cif file that you

Re: [ccp4bb] xplot84driver problems

2007-09-06 Thread William Scott
Did you make your plt file on the intel mac? I've noticed that ones I made on ppc give that error on my otherwise functional xplot84driver (in the fink package). I tried byte-swapping with dd but to no avail. I guess this is still the cutting edge of 1984 software? Bill On Thu, 6 Sep 2007 15

Re: [ccp4bb] just how bad can phases be and still help

2007-09-06 Thread William Scott
Hi Bryan: I think the question is hard to answer because the idea of "bad" phases is not particularly well-understood (at least by me). Good phases give you a nice map. "Weak phases" give you a map that is weakly interpretable, but often can be improved by solvent flattening, NCS averaging, and

[ccp4bb] display a map from a quantum chemical calculation

2007-09-08 Thread William Scott
Hi folks: Is there a simple way (or a standard format) that would enable me to display electron density calculated from a QM program and to compare it with experimental density? Thanks. Bill William G. Scott contact info: http://chemistry.ucsc.edu/~wgscott

Re: [ccp4bb] scalepack2mtz

2007-09-15 Thread William Scott
Try using ./scalepack2mtz.exam or $CCP4/examples/unix/runnable/scalepack2mtz.exam On Sun, 16 Sep 2007 03:13:08 + U Sam <[EMAIL PROTECTED]> wrote: I used to run "scalepack2mtz" succefully. now it is not working. Can anybody suggest the way to short it out. %chmod +x scalepa

Re: [ccp4bb] unsubscibe

2007-09-20 Thread William Scott
Go to the jiscmail page and follow the directions. On Thu, 20 Sep 2007 16:31:07 +0200 Anat Bashan <[EMAIL PROTECTED]> wrote: unsubscibe

Re: [ccp4bb] post-doc possibility in newcastle

2007-09-20 Thread William Scott
On Thu, 20 Sep 2007 17:23:05 +0100 "R. J. Lewis" <[EMAIL PROTECTED]> wrote: a large signalling complex called the 'stressosome' from B. subtilis. - If you decide to go for the human form of this signalling complex, I am an over-producing strain.

Re: [ccp4bb] stop receiving ccp4i

2007-09-28 Thread William Scott
Try this: CCP4BB-unsubscribe-request @ JISCMAIL.AC.UK (get rid of the spaces first) Aida Baharuddin wrote: > Dear sir, > > I would like to stop from receiving the ccp4i mailing list from > my [EMAIL PROTECTED] email account. > Thank you. > > Sincerely yours, > Aida Baharuddin > Institute of

Re: [ccp4bb] R-sleep

2007-10-01 Thread William Scott
If R-sleep is to be the "real" validation R-factor, why not just sequester each of R-sleep and the current R-free, each as a randomly-chosen (but mutually exclusive) set of reflections, and then proceed as normally with the other (eg) 80% of the data until the very end of the refinement, using the

Re: [ccp4bb] Flexible proline?

2007-10-17 Thread William Scott
Dear Tiancen Hu: Two things you need to do: 1. Try refining with cis-proline and see if it fits better. 2. Construct Fo-Fc and Fc-Fo maps (coot makes this very easy). See what they are telling you. Best of luck, Bill Scott On Thu, 18 Oct 2007 09:35:44 +0800 HTC <[EMAIL PROTECTED]> wrote

Re: [ccp4bb] X-tallography on OS X aka 10.5 Leopard

2007-10-27 Thread William Scott
Juergen Bosch wrote: > @Bill, > > how about your experience with 10.5 ? Dear Apple Customer, Apple is pleased to report that a shipment for the following order is on its way to you. The following products shipped on 10/26/2007. Product # Product Description QtyE

[ccp4bb] Apple X11 10.5

2007-10-27 Thread William Scott
Several people have emailed me about X11 in OS X 10.5. Because I pre- ordered it, I haven't received it yet, so I have only gotten to enjoy the migraines vicariously. Hence, i can't really help. Meanwhile, this looks informative: http://lists.apple.com/archives/X11-users/2007/Oct/msg00065.h

Re: [ccp4bb] Crystal Screens

2007-10-31 Thread William Scott
Dear Ray: The Crystal Screen I is based on a screen that was developed over a period of years in Sung-Hou Kim's lab, and is heavily weighted with conditions that were successful for obtaining the protein crystals that were particular to his lab at that time (which was when I was a graduate stud

[ccp4bb] I can't get phaser to build on 10.5

2007-11-02 Thread William Scott
Hi folks: The build seems to fail almost immediately (using python 2.5.1 provided by the system). Has anyone had any luck? Everything else apart from harvest seems to build fine. Thanks. Bill Scott PS: The latest cctbx from the cctbx download site builds flawlessly. Is there a way to

Re: [ccp4bb] interactive program to mutate RNA models

2007-11-08 Thread William Scott
Coot mutates RNA the same way it does DNA and proteins. (Make sure you have the one-letter code, not the CNS convention). O also does this. Green, Todd wrote: > Hello all, > I have models of poly-U RNA that I would like to mutate to other bases. Is > there a program that I can use to mutate the

Re: [ccp4bb] source for forceps/clamps that fit around cryovials

2007-12-07 Thread William Scott
On Fri, 7 Dec 2007 13:22:03 -0500 [EMAIL PROTECTED] wrote: CCP4 bulletin board wrote on 12/07/2007 12:43:55 PM: > could anyone drop the name of a source for those tweezer-like clamps whose > ends fit perfectly around a Nunc/CryoCap cryovial? one very famous so

Re: [ccp4bb] detecting RNA from possible protein-RNA complex crystals

2007-12-11 Thread William Scott
A slight variation on this theme is to use 0.5% toluidine blue (in water) as a stain. A 2 to 5 minute soak followed by destaining in hot water for a few minutes is all that is required. On Tue, 11 Dec 2007 12:14:27 -0600 Paul Paukstelis <[EMAIL PROTECTED]> wrote: Rongjin, This

Re: [ccp4bb] upgrading ccp4 broke my Coot stereo

2007-12-12 Thread William Scott
What is the operating system? These things are system-dependent... On Wed, 12 Dec 2007 15:42:39 -0500 Robert Grant <[EMAIL PROTECTED]> wrote: It would appear that an environmental variable involving a library path is missing or wrong but I have not been able to figure out what it

Re: [ccp4bb] Problem again with mosflm

2007-12-21 Thread William Scott
Are your environment variables like $CINCL and $CCP4 defined? These usually get set up by sourcing the $CCP4/include/ccp4-setup.X file appropriate for your shell. michael nelson wrote: > Sorry folks, but I have been very frustrated to get > mosflm and imosflm to work. > I have get around with

Re: [ccp4bb] Coot 0.4 on Mac OS X 10.4

2007-12-24 Thread William Scott
Yes, Virginia, there is a Santa Coot: http://tinyurl.com/24mchk This one will work on intel, both 10.4 and 10.5. If there are any problems let me know. PPC version to follow in the next few days. It is designed to be stand-alone, and to inflexibly install into /usr/local/coot I used a gtk+2

Re: [ccp4bb] Expired Crystallization Screening?

2007-12-27 Thread William Scott
In general I think they should be ok. Some componenents may slowly oxidize or otherwise deteriorate, but as long as there is nothing growing in the solutions, you should be ok. If you experience irreproducibility when you try to follow up on a successful condition, it is good to keep in mind th

Re: [ccp4bb] Difference Map in COOT - Possible lignad but clash with structure?

2007-12-28 Thread William Scott
On Fri, 28 Dec 2007 15:55:39 + Brenda Patterson <[EMAIL PROTECTED]> wrote: Hello, I am fairly new to this lark No problem. With a name like Patterson, your future is guaranteed (unless of course you see everything in the world with intensity but no phase). I have a d

Re: [ccp4bb] Protein DNA complex refinement

2008-01-03 Thread William Scott
Also, the PDB now uses prime (') instead of asterisk (*) for the ribose numberings, and uses OP1 instead of O1P, and so forth. Do the new refmac dictionaries have that (I haven't been able to get it to work in the context of coot). Garib Murshudov wrote: > If you take new dictionary with new refm

Re: [ccp4bb] Gastroeneterology position, Metro Tennessee area.

2008-01-07 Thread William Scott
Hi Jessica: Thanks for posting these gastroeneterology and dermatology adverts to the CCP4 bulletin board. Many of in macromolecular X-ray crystallography are contemplating just such a career change, and although the retraining procedure may take 7 to 10 years, I am sure you would be willing t

Re: [ccp4bb] Any programs other than GRASP have a surface scribing function?

2008-01-08 Thread William Scott
Just to add to that, on OS X, if you install the apbs and pymol packages via fink, everything will be set up for you. I think this is also true of at least Ubuntu and other debian linux varieties. As far as I am aware, the plugin is not compatible with the non-X-windows PyMOL on OS X. On Tue,

Re: [ccp4bb] ideal bond length and bong angel

2008-01-09 Thread William Scott
Hi Yang Li: Macromolecular crystal refinement programs use ideal bond lengths and angles. The simplest ones just assume any carbon-carbon single bond (C-C) is the same as any other, and use one average value, and any carbon-carbon double bond (C=C) is the same as any other, and use another averag

Re: [ccp4bb] apologize

2008-01-09 Thread William Scott
Dear Yang Li: Happy New Year to you, too, (ahead of Feb. 7th). You certainly owe us no apology; the reverse may not be true. Your question is an important one, as is what you have written below. I'm not certain I have a completely satisfactory answer. The reason is that ideal bond lengths may

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