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] 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] 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 CCP4BB@JISCMAIL.AC.UK 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

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] 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

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 QtyExt

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.

[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] 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

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 so

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

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 on

[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

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] 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] 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,

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

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] 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 ATT as an internet service provider. All the information will be automatically copied and stored by the

[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

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 SigFs.

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

Re: [ccp4bb] Kay Diederichs Email

2007-07-07 Thread William Scott
It just takes ATT 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 of

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

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

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

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] [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 fine.

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] 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

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

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] 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,

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 am

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

[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

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

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/

[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

Re: [ccp4bb] practical limits of MR?

2007-03-05 Thread William Scott
shameless-plugWe 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

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,

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] 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 noticed

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: [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,

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] 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

[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

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