[ccp4bb] "Success" Building & running hbplus & LigPlot under Linux/recent gcc version

2008-04-15 Thread Fischmann, Thierry
I've been able to build and run hbplus / ligplot and thought that others may be interested in the experience. Ligplot is not part of the ccp4 suite, but it is very widely used among structural biologists. Therefore this may be of interest to some of you. 1- Compilation is performed with the follow

[ccp4bb] Structural Biology Symposium Registration Deadline Approaching

2008-04-15 Thread Mark A. White
Dear Colleagues, We would like to remind everyone that the deadline for registration for the Structural Biology Symposium is fast approaching. Also, if you haven’t already done so, I encourage you to submit a poster abstract now, as space is limited. We

[ccp4bb] Ajees et al denouement?

2008-04-15 Thread Jacob Keller
Has anybody heard about what happened in the end with the Ajees et al debacle which raised so much dander? Jacob Keller *** Jacob Pearson Keller Northwestern University Medical Scientist Training Program Dallos Laboratory F. Searle 1-240 2240 Campus Drive

[ccp4bb] Revise

2008-04-15 Thread sajid akthar
Dear All I'm trying to locate heavy atoms. SO I started with Revise from CCP4. But it fails with error message #CCP4I TERMINATION STATUS 0 " REVISE: Duplicate column labels in output file" #CCP4I TERMINATION TIME 15 Apr 2008 14:50:34 #CCP4I MESSAGE Task failed Any help pls Thanks Sajid

Re: [ccp4bb] Low resolution data with substrate

2008-04-15 Thread Juergen Bosch
yang li wrote: Hi All, We have several substrate-soaked data with resoltuion from 3.1~3.6A, after refinement with the native structure, the rfree are in the range of 0.29~0.34. We found in the expected active site there do have extra densities, but not very clear. In some chains the densi

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Jochen Muller-Dieckmann
Off the top of my head: Phoenix Robot: ~2min (incl. reformatting) Hydra2plusOne: ~5min (incl. reformatting and washing of needles) Mosquito: ~2min (no reformatting, needles are disposable) Cartesian: ~20min (incl. washing) At 11:10 PM 4/14/2008, JOE CRYSTAL wrote: Hi, Does anyone have inform

[ccp4bb] Off topic, CNS language related

2008-04-15 Thread Partha Chakrabarti
Hi, Apologies for the off topic question. I am curious if the CNS/Explore language is a derivative of Lisp. In that case, how does it invoke C/Fortran routines? There seems to be something called "Lush" which does it inline and supports GPL/maths libraries.. Cheers, Partha

Re: [ccp4bb] Low resolution data with substrate

2008-04-15 Thread Sanishvili, Ruslan
Hi, I cannot tell you how to make density better. However, you can verify if the substrate is in by anomalous signal if you can replace an atom in you substrate, or add one to it with the absorption edge in synchrotron-tunable energy range. In any case, you should keep in mind that depending on you

[ccp4bb] Low resolution data with substrate

2008-04-15 Thread yang li
Hi All, We have several substrate-soaked data with resoltuion from 3.1~3.6A, after refinement with the native structure, the rfree are in the range of 0.29~0.34. We found in the expected active site there do have extra densities, but not very clear. In some chains the densities are big while in

[ccp4bb] Ionic strength reduction by PEG

2008-04-15 Thread P Hubbard
Hi all, Does someone have a table, or a web link to a table of dielectric constants for solubilized states of all PEGs (and related compounds) commonly used in macromolecular crystallography? Non-Merck Index suggestions please. A related question: can anyone recommend any freely available arti

Re: [ccp4bb] Procheck fails to run on Mac OS X 10.5

2008-04-15 Thread Charles Ballard
There is a binary to slot over the existing installation, details here http://www.ccp4.ac.uk/problems/mac_4_2.php#48 Charles On 15 Apr 2008, at 10:49, Eva Kirchner wrote: Dear ccp4bb readers, when I'm trying to run Procheck in CCP4i or with "procheck xxx.pdb 'resolution' ", it starts, but

[ccp4bb] Procheck

2008-04-15 Thread Mark J. van Raaij
Dear Eva, I reported the same problem a few days ago and Charles Ballard of ccp4 kindly sent me a new "proclean" file which solved the problem. I will send you the file in a separate message, I assume it will soon also appear on the ccp4 problems page for everyone to download, or be part of

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Stephen McMahon
We also have this machine (Cartesian Honeybee X8 ) and can verify that dispensing 3 drops per condition increases the overall build time about 30 seconds. We have also recently acquired a Cartesian Honeybee 963 which will do the whole experiment setup, including dispensing precipitant into the

Re: [ccp4bb] Auto-Rickshaw: the EMBL-HH automated crystal structure determination platform

2008-04-15 Thread Inge Van Molle
Being one of those succesgul users I can say that this is great news! Thanks Santosh, Inge -Original Message- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Santosh Panjikar Sent: dinsdag 15 april 2008 9:45 To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Auto-Rickshaw:

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Tom Walter
We use Cartesian Honeybee X8 machines (8 tips). They take about 10 minutes to set a 96-drop plate including the washes of the tips. 3 or 4 drops per condition wouldnt take much longer. Optimisation and additive/detergent screens take a little less time. The plates are pipetted under a close-f

Re: [ccp4bb] Procheck fails to run on Mac OS X 10.5

2008-04-15 Thread Mark J. van Raaij
Dear Eva, I reported the same problem a few days ago and Charles Ballard of ccp4 kindly sent me a new "proclean" file which solved the problem. I will send you the file in a separate message, I assume it will soon also appear on the ccp4 problems page for everyone to download, or be part of

Re: [ccp4bb] Procheck fails to run on Mac OS X 10.5

2008-04-15 Thread James Stroud
I had the same problem. I had to build it from source to get it to run. I changed the g77 compiler to fortran in the Makefile: chernev 18% diff Makefile* 6c6 < F77 = gfortran # Your FORTRAN compiler --- > F77 = g77 # Your FORTRAN compiler I can't remember if this was required or not. My

[ccp4bb] Ph.D. Position in Structural Biology / Bochum, Germany

2008-04-15 Thread Clemens Steegborn
Ph.D. Student Position in Structural Biology in Bochum, Germany We are looking for a highly motivated Ph.D. student interested in biochemical and structural studies on intracellular signaling systems with relevance to aging & diseases. Our laboratory (for more info: http://www.ruhr-uni-bochum.d

[ccp4bb] Procheck fails to run on Mac OS X 10.5

2008-04-15 Thread Eva Kirchner
Dear ccp4bb readers, when I'm trying to run Procheck in CCP4i or with "procheck xxx.pdb 'resolution' ", it starts, but remains "running" forever. In the log file, it says that it started (or tried to start) the "Clean-up program CLEAN" (interface) or "Running clean-up on file: xxx.pdb" (without in

[ccp4bb] Auto-Rickshaw: the EMBL-HH automated crystal structure determination platform

2008-04-15 Thread Santosh Panjikar
Dear Colleagues, Have you ever heard of Auto-Rickshaw? Auto-Rickshaw is the EMBL Hamburg automated structure determination platform, which is now available as a web service. Try it out and solve your structure in minutes. The EMBL-Hamburg beamline user have been successfully using this system fo

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Yusuke Yamada
Thanks Leo for your introduction. However, the link is broken. Please look at the following page. http://pfweis.kek.jp/protein/Robot/PXS/index-e.html Best regards, Yusuke --- Yusuke Yamada, Ph.D. Photon Factory High Energy Accelerator Research Organi