Re: [ccp4bb] About solvent flattening

2010-06-04 Thread Ian Tickle
On Fri, Jun 4, 2010 at 2:28 AM, zhan...@umbc.edu wrote: I was using ccp4-6.0.2. I was using the following scripts:   sigmaa HKLIN test.mtz HKLOUT test-sigmaa.mtz eof   title tt   labin  FP=FP SIGFP=SIGFP FC=FP_atm PHIC=PHIC   labout  DELFWT=DELFWT FWT=FWT WCMB=WCMB   symmetry P1211  

Re: [ccp4bb] Recommendations for (linux) crystallography workstation, server?

2010-06-04 Thread Kay Diederichs
David Schuller schrieb: div class=moz-text-flowed style=font-family: -moz-fixedOn 06/03/10 17:08, Edward A. Berry wrote: A colleague is interested in purchasing computers for structural biology. On the CCP4 wiki Kay reports good results with core i7 940 processor in Dell desktops. Is i7

Re: [ccp4bb] About solvent flattening

2010-06-04 Thread Randy Read
Hi, I believe there used to be a constraint stopping refined SigmaA values from going negative, so I'm not sure how this is happening. The basic problem here is that the correlation between Fo and Fc must be very close to zero, so that the refined SigmaA values go to zero (or should, in the

Re: [ccp4bb] Recommendations for (linux) crystallography workstation, server?

2010-06-04 Thread George M. Sheldrick
We recently upgraded our Workstations that we use for both research and teaching. As a compromise between performance, price and running temperature we also decided on the Intel Core i7-860 (2.8GHz) which has four actual CPUs plus hyperthreading. The performance for programs that actually support

[ccp4bb] Computing hardware

2010-06-04 Thread David Schuller
Regarding computer hardware choices, Rather than argue over the necessity of ECC memory, I will simply point out that motherboards are available for socket LGA1156 which support ECC, so you can eat your cake and have a choice of frosting too. Both ASUS and Supermicro offer such boards. --

[ccp4bb] BEAMTIME AT SLS

2010-06-04 Thread Meitian Wang
=== SYNCHROTRON BEAM TIME FOR MACROMOLECULAR CRYSTALLOGRAPHY AT SLS === Proposal application deadline: Tuesday, June 15, 2010 Periods: September 1, 2010 -

Re: [ccp4bb] Computing hardware

2010-06-04 Thread George M. Sheldrick
Please do not understand my last email as advising against ECC memory, for various reasons we had to go for a standard Dell configuration. Tim has pointed out an error in my email: the two NAS boxes each have 8TB capacity, not 1TB, but since they are RAIDs we 'see' them as 6TB. I was wondering

Re: [ccp4bb] Converting cif-files into pdb-files / reading cif -files into coot

2010-06-04 Thread Christine Zardecki
Hello, The CIFTr program is a simplied mmCIF to PDB format converter that can be downloaded at http://sw-tools.pdb.org/apps/CIFTr/index.html. A more complete conversion, including remarks and other experimental details, can be performed using the Maxit program. This program can be downloaded

[ccp4bb] Postdoctoral Research Associate - Molecular Biology and Protein Chemistry

2010-06-04 Thread Sridhar Prasad
CalAsia Pharmaceuticals is a San Diego company specializing in using Structural Biology and novel solution based screening methods to discover drug candidates. CalAsia has an immediate opening for a highly motivated Postdoctoral associate. Successful candidates should have received a Ph.D.

[ccp4bb] Displaying repeats in a amino acid sequence

2010-06-04 Thread Klaus Sengstack
Dear all, I am looking for an alignment program that is able to display repeating units in the sequence. In the C-terminus of my protein I found some specific repeats which I want to visualize.  Does anybody know such program? Thanks a lot. Best regards, K.Sengstack

Re: [ccp4bb] About solvent flattening

2010-06-04 Thread Bi-Cheng Wang
Hi Hailiang, My original ISAS program has been incorporated in the SGXPro program suite (Fu, Rose and Wang, 2005, Acta Cryst. D61, 951) and is currently used with other phasing programs in SGXPro at SER-CAT. You may find the description on the use of SGXPro by accessing the SER-CAT

Re: [ccp4bb] Displaying repeats in a amino acid sequence

2010-06-04 Thread Tim Gruene
Dear Klaus, would the SMART-Server (http://smart.embl-heidelberg.de/) be something you are looking for? If your repeats are long enough to make up domains it might. Tim On Fri, Jun 04, 2010 at 08:15:03PM +, Klaus Sengstack wrote: Dear all, I am looking for an alignment program that is