[ccp4bb] PhD position in Utrecht

2007-02-15 Thread Eric G. Huizinga
Dear all, Please could you bring this advert to the attention of any potential candidates? A 4-year Ph.D. studentship in protein crystallography is available in the Laboratory of Crystal and Structural Chemistry at Utrecht University. The successful applicant will work on fascinating

Re: [ccp4bb] mtz to hkl conversion

2007-02-15 Thread Martyn Winn
Yes, this script should work. You can also use OUTPUT CNS. But the GUI is not up-to-date with the program. This is fixed now. You can pick up fixes via the Problems Page http://www.ccp4.ac.uk/problems.php#6.0.2-export-hl or it will be in the next release. Tip for newbies: you can always get

[ccp4bb] MAD/SAD data collection strategy

2007-02-15 Thread Sebastiano Pasqualato
Hi all, I'm looking for some advices on some general hints on how to carry out a MAD/SAD data collection. We had SeMet crystals that diffracted to ca. 3.5 Angs, with anomalous signal only at ca. 5-5.5 Angs, with diffraction decaying on brilliant beamlines (ID29 or ID23 at the ESRF) in a

Re: [ccp4bb] MAD/SAD data collection strategy

2007-02-15 Thread Frank von Delft
Hi Sebastiano, think of it this way: it's not your crystals that decay within 300 degrees, it's you who let them decay that quickly, by not attenuating the beam sufficiently. But now that you know approximately how long they survive (which won't change just because the crystal is bigger, I

Re: [ccp4bb] Bio-rad DuoFlow

2007-02-15 Thread artem
Hi folks, I've been an AKTA user for probably close to ten years, and in this time I've also used BioRad and several other systems. I'd like to make a couple of comments since everyone seems to be enjoying this lively discussion :) 0. Choose the device for what *you* need. Some applications are

[ccp4bb] compiling error of cns 1.2

2007-02-15 Thread Jenny
Hi, When I tried to install CNS in my linux machine (Fedora core 4.0), I got the error message when compiling compiling: machine_f.f In file machine_f.f:393 ERR=.TRUE. 1 In file machine_f.f:297 2 Error: Label at (1) is not in the same block as the GOTO statement at

Re: [ccp4bb] compiling error of cns 1.2

2007-02-15 Thread Jenny
Hi, Axel, Thanks for the hint.It works now with g77 compiler. Jenny On 2/15/07, Axel Brunger [EMAIL PROTECTED] wrote: Which linux machine version of CNS are you using? 32 or 64 bit? Make sure you use Gfortran or Ifort compilers. Axel Brunger Jenny wrote: Hi, When I tried to install

[ccp4bb] Decent dataset from tiny needle crystals--but can't refine past a certain point

2007-02-15 Thread Peter J Stogios
Hi, Long-time reader, first-time writer to ccp4bb. I'm having a problem with a 3.0 angstrom dataset (2.8 if I push it). These crystals were thin but very long needles and I could see diffraction only at the synchrotron. Diffraction spots were very very small but well defined. High

Re: [ccp4bb] Bio-rad DuoFlow

2007-02-15 Thread Peter J. Miller
I prefer HPLC too, and am currently using a Waters LC for all my protein purifications. I have also used a Dionex Bio-LC in the past, which does have non-corroding PEEK pump heads. It was a great system. Peter On 2/14/07 8:18 PM, Daniel Anderson [EMAIL PROTECTED] wrote: It still seems to

Re: [ccp4bb] AKTA prime

2007-02-15 Thread Derek Logan
Pedant's corner: The systems are actually called ÄKTA (loosely the real thing in Swedish) and not AKTA (watch out!, beware!), although given the feelings expressed about the price, the latter may not be such a misnomer ;-) Phew, I got there before Gerard! Derek -- Derek Logan

Re: [ccp4bb] Decent dataset from tiny needle crystals--but can't refine past a certain point

2007-02-15 Thread Eleanor Dodson
I guess I would go back to the data. Could there be twinning? Is the a pseudo translation vector which means there are systematically weak zones of data? ( hklview might show something strange) Rfree seems rather close to R to me for this resolution - maybe it should go up a bit? How many

[ccp4bb] more on AKTA and DuoFlow

2007-02-15 Thread Frank Lee
Dear all, Thanks for the almost 100 replies I have received. I appreciate every one of them very much. Since some asked for a summary, here it is, albeit with more questions. :-) Assuming you buy your own computer and put your equipment in the cold room, (1) AKTA (or whatever it is spelled)

Re: [ccp4bb] Decent dataset from tiny needle crystals--but can't refine past a certain point

2007-02-15 Thread Mark A. White
Peter, The R/Rfree values seem reasonable given the resolution of the data and the completeness of the model. If you are unable to improve the model I would suggest getting an experimentally phased solution MAD or MIRAS. If your starting MR model is too incomplete you may not be able to get past

Re: [ccp4bb] Decent dataset from tiny needle crystals--but can't refine past a certain point

2007-02-15 Thread Debanu Das
Hi Peter, After you have finished checking the data again for twinning, etc. as suggested by Eleanor, you might try the following: 1) Refine using the simulated annealing refinement protocols in CNS and then check R-values and map quality. If you try that, you can also test a few different

Re: [ccp4bb] x86-64

2007-02-15 Thread mjvdwoerd
Although I have not yet tried to compile coot or CCP4, I have found that the GNU provided packages (gcc, g77) do not make life convenient (how is that for a euphamism for 'banging your head against the wall)? Things worked better with gfortran than g77 and again better with the Intel

Re: [ccp4bb] x86-64

2007-02-15 Thread Lynn Ten Eyck
I have used the Intel compilers, and yes, they work pretty well. However, they do not solve this particular problem. I have one problem with them; if you read the fine print on the academic license, you find that you are not supposed to use them for things other than your own research unless you

Re: [ccp4bb] x86-64

2007-02-15 Thread Ralf W. Grosse-Kunstleve
The Intel Fortran compiler produces code that is indeed significantly faster than code generated with g77 or gfortran, but recent g++ (and most likely gcc) versions consistently produce code that is at least as faster or faster than code generated with Intel's C++ compiler. Bottom line: it

Re: [ccp4bb] AKTA prime

2007-02-15 Thread Artem Evdokimov
It’s much better to refer to your machinery by its first name – they work better that way. My AKTA machines always had Teutonic names: Helga, Brunhilde, Gertrude, just to name the last three. Artem _ From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Derek Logan

Re: [ccp4bb] x86-64

2007-02-15 Thread Dan White
As far as i understand the intel small print, you are allowed to distribute binaries compiled with intel compilers, along with s a few intel libraries that are required by the libraries you compile. But not sell them i think. Dan On 16 Feb 2007, at 01:34, Lynn Ten Eyck wrote: I have used